Gaussian 09 GINC-KIMIK2032 CBGUSER 000235554 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.5981999999999 0 1 AuxInfo=1/0/N:15,16,7,14,9,10,11,12,8,4,5,13,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s4;s4;s3s4;s5;s5;s9;s10;s2s11s12;s6;s7;s14s15;s7;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32158.inp" -scrdir="/scratch/" chk=000235554.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 000235554 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 14 14 15 15 16 6 13 26 5 8 6 7 8 9 10 14 15 17 18 11 19 12 20 13 21 13 22 16 23 16 24 25 1.7274 1.3743 0.9885 1.4275 1.2964 1.4043 1.4061 1.4804 1.4102 1.4117 1.3959 1.397 1.0938 1.1034 1.3937 1.0922 1.3904 1.0899 1.4031 1.0856 1.4059 1.0883 1.3982 1.09 1.3989 1.0896 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 6 6 7 3 3 9 1 1 4 4 4 15 3 3 4 5 5 11 5 5 12 9 9 13 10 10 13 2 2 11 6 6 16 7 7 16 14 14 15 2 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 26 8 7 8 8 9 10 10 4 14 14 15 17 17 4 18 18 11 19 19 12 20 20 13 21 21 13 22 22 11 12 12 16 23 23 16 24 24 15 25 25 112.1219 122.0868 117.9845 120.9419 121.072 115.7965 123.9027 120.1922 119.8981 118.0454 122.0541 120.568 119.1149 120.3153 118.6617 126.1276 115.2107 120.1674 119.4804 120.352 120.2482 120.1675 119.5783 118.5229 120.4212 121.0553 118.4995 121.8365 119.6639 122.5678 115.0702 122.3618 118.9579 120.4229 120.619 120.3222 119.7364 119.9411 120.1105 119.7628 120.1265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 1 1 4 4 4 4 17 17 5 5 19 19 5 5 20 20 9 9 21 21 10 10 22 22 6 6 23 23 7 7 24 24 2 2 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 11 12 9 10 4 18 1 14 1 14 15 17 15 17 3 18 3 18 11 19 11 19 12 20 12 20 16 23 16 23 16 24 16 24 13 21 13 21 13 22 13 22 2 12 2 12 2 11 2 11 15 25 15 25 14 25 14 25 0.1575 -179.6925 147.973 -35.8201 179.0407 -1.0211 178.941 -0.489 -1.5124 179.0576 0.5854 -178.927 -178.9605 1.5271 149.8468 -30.098 -30.6207 149.4345 177.3728 -2.8058 1.015 -179.1636 -176.4988 2.6111 -0.4502 178.6597 -179.3866 0.466 0.0535 179.9061 -0.2556 179.9379 179.251 -0.5555 -0.7955 179.4739 179.3846 -0.3459 -0.3053 179.6485 -179.4205 0.5333 -179.8118 0.0274 -0.083 179.7561 -179.6244 0.5252 0.4208 -179.4296 0.2943 -179.8784 -179.558 0.2693 -0.1952 179.9781 179.6109 -0.2158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6271 LenP2D= 20649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.37D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00551 0.01093 0.01712 0.01844 0.01959 0.02031 0.02032 0.02037 0.02047 0.02061 0.02070 0.02089 0.02093 0.02105 0.02107 0.02111 0.02117 0.02124 0.02126 0.02131 0.02145 0.02958 0.04421 0.14596 0.15880 0.15996 0.15999 0.15999 0.16000 0.16004 0.16024 0.16051 0.16421 0.19785 0.22028 0.22032 0.22212 0.22717 0.23139 0.24102 0.24664 0.24996 0.25099 0.26017 0.27373 0.29863 0.33550 0.34377 0.34562 0.34788 0.34837 0.34845 0.34859 0.35047 0.35118 0.35437 0.40692 0.41487 0.41543 0.42143 0.43940 0.44483 0.44787 0.45336 0.45682 0.45825 0.46486 0.47126 0.48976 0.49884 0.51774 0.68756 RFO step: Lambda=-5.66727130D-07. 1 2 3 0.00290670 0.00000381 0.00000000 0.00000265 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.47038 2.65297 1.86967 2.68208 2.48081 2.68381 2.69724 2.78417 2.68589 2.70058 2.65901 2.65590 2.06876 2.08986 2.65984 2.06786 2.65398 2.07085 2.67791 2.07418 2.67604 2.06726 2.67011 2.06654 2.67828 2.06928 2.06947 1.93727 2.12997 2.03945 2.14262 2.10111 2.03583 2.18021 2.06641 2.10150 2.04043 2.14125 2.11994 2.03537 2.12787 2.10761 2.14940 2.02588 2.11412 2.05930 2.10970 2.10904 2.09729 2.07633 2.08530 2.09512 2.10271 2.09018 2.11985 2.07311 2.14616 2.03625 2.10067 2.07719 2.09558 2.11041 2.09483 2.09426 2.09409 2.09370 2.08528 2.10421 -0.00546 -3.13079 2.74924 -0.43432 3.09328 -0.07537 -3.14040 0.00101 0.00172 -3.14006 -0.00194 3.14017 3.13914 -0.00193 3.12765 0.01128 -0.01340 -3.12977 3.14156 -0.01151 0.03908 -3.11399 -3.12205 -0.01552 -0.02310 3.08343 -3.14156 0.00027 0.00021 -3.14115 0.00165 -3.14034 -3.14049 0.00070 -0.02565 3.12665 3.12775 -0.00314 -0.00598 3.12454 -3.11292 0.01760 -3.12916 -0.00441 0.00168 3.12643 -3.13736 0.02005 0.01501 -3.11077 -0.00056 -3.14140 3.14079 -0.00005 -0.00035 3.14048 -3.14155 -0.00071 -0.00005 0.00008 0.00003 -0.00024 -0.00003 0.00005 0.00000 0.00006 0.00005 -0.00006 0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00004 0.00007 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00031 0.00002 -0.00001 -0.00001 0.00008 -0.00011 0.00004 0.00004 0.00004 -0.00007 0.00003 -0.00005 0.00002 0.00010 -0.00011 0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00000 0.00005 -0.00005 0.00006 -0.00004 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00007 0.00009 0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 -0.00036 -0.00011 -0.00005 -0.00011 -0.00018 -0.00013 0.00004 0.00023 -0.00001 -0.00012 0.00011 0.00004 0.00000 0.00009 0.00008 0.00000 0.00009 0.00002 0.00005 -0.00007 -0.00002 -0.00003 0.00007 -0.00003 -0.00005 0.00000 0.00000 0.00011 -0.00052 0.00004 -0.00033 0.00028 0.00022 -0.00036 0.00014 -0.00017 0.00021 -0.00004 -0.00001 0.00015 -0.00013 0.00004 -0.00006 0.00005 -0.00012 0.00009 0.00002 -0.00001 -0.00016 0.00019 -0.00001 0.00001 0.00000 -0.00007 0.00003 0.00004 0.00004 -0.00011 0.00007 0.00003 0.00002 -0.00006 0.00002 0.00000 -0.00003 -0.00004 0.00010 -0.00006 0.00001 0.00001 0.00031 0.00042 0.00016 0.00084 0.00032 -0.00015 0.00043 -0.00003 0.00014 0.00002 0.00002 -0.00009 -0.00140 -0.00203 -0.00128 -0.00191 0.00003 0.00000 -0.00006 -0.00010 0.00012 0.00046 0.00023 0.00057 -0.00033 -0.00021 0.00011 0.00024 -0.00010 0.00014 0.00003 0.00026 -0.00011 0.00007 -0.00008 0.00010 -0.00023 0.00009 -0.00056 -0.00024 0.00012 0.00012 -0.00006 -0.00005 0.00005 0.00005 -0.00026 -0.00027 -0.00007 -0.00005 -0.00019 -0.00018 0.00006 0.00005 -0.00018 -0.00019 -0.00037 0.00005 0.00008 -0.00010 0.00009 0.00033 -0.00017 0.00001 0.00005 0.00001 -0.00001 0.00002 -0.00003 -0.00005 -0.00012 0.00000 -0.00013 0.00005 -0.00004 0.00017 0.00021 0.00007 -0.00018 0.00011 0.00009 0.00001 0.00001 0.00000 -0.00005 0.00018 0.00030 -0.00048 -0.00026 0.00032 -0.00004 0.00048 -0.00009 -0.00039 0.00008 -0.00024 0.00017 0.00020 -0.00007 -0.00012 0.00014 -0.00020 0.00006 -0.00013 0.00029 -0.00016 0.00002 0.00000 -0.00002 0.00025 -0.00002 -0.00023 0.00000 0.00022 -0.00022 0.00025 -0.00026 0.00002 -0.00018 0.00008 0.00010 0.00007 -0.00015 0.00008 0.00000 -0.00015 0.00445 0.00497 0.00027 0.00081 -0.00040 0.00018 -0.00091 -0.00033 -0.00021 0.00011 0.00029 0.00061 0.00055 0.00006 0.00002 -0.00047 0.00002 0.00027 -0.00047 -0.00023 -0.00019 -0.00051 0.00033 0.00002 0.00041 0.00018 -0.00014 -0.00037 0.00021 -0.00039 -0.00013 -0.00073 0.00033 0.00002 0.00008 -0.00023 -0.00004 -0.00019 0.00026 0.00011 -0.00019 -0.00003 0.00012 0.00028 0.00004 -0.00011 0.00018 0.00003 0.00013 0.00009 0.00036 0.00032 -0.00016 -0.00012 0.00044 0.00048 -0.00073 -0.00006 0.00003 -0.00021 -0.00009 0.00020 -0.00013 0.00024 0.00004 -0.00012 0.00010 0.00006 -0.00003 0.00004 -0.00003 0.00000 -0.00004 0.00007 0.00002 0.00010 0.00019 0.00004 -0.00011 0.00008 0.00004 0.00001 0.00001 0.00011 -0.00057 0.00022 -0.00003 -0.00020 -0.00004 -0.00004 0.00010 0.00031 0.00013 -0.00043 0.00006 -0.00010 0.00003 0.00023 -0.00014 -0.00007 0.00002 -0.00011 0.00009 -0.00015 0.00013 0.00002 0.00001 0.00001 -0.00002 0.00018 0.00001 -0.00019 0.00004 0.00011 -0.00015 0.00028 -0.00024 -0.00004 -0.00015 0.00008 0.00007 0.00002 -0.00005 0.00003 0.00001 -0.00014 0.00476 0.00539 0.00043 0.00165 -0.00008 0.00003 -0.00048 -0.00036 -0.00008 0.00013 0.00031 0.00052 -0.00084 -0.00198 -0.00125 -0.00239 0.00005 0.00026 -0.00054 -0.00033 -0.00008 -0.00005 0.00057 0.00059 0.00008 -0.00003 -0.00003 -0.00014 0.00011 -0.00025 -0.00010 -0.00047 0.00022 0.00009 0.00000 -0.00013 -0.00027 -0.00010 -0.00030 -0.00013 -0.00007 0.00010 0.00006 0.00023 0.00009 -0.00007 -0.00008 -0.00023 0.00006 0.00004 0.00017 0.00015 -0.00011 -0.00008 0.00026 0.00029 3.46965 2.65291 1.86970 2.68187 2.48072 2.68402 2.69711 2.78441 2.68593 2.70046 2.65911 2.65597 2.06873 2.08990 2.65981 2.06786 2.65393 2.07091 2.67792 2.07428 2.67623 2.06730 2.67000 2.06662 2.67833 2.06929 2.06948 1.93738 2.12940 2.03968 2.14259 2.10092 2.03579 2.18016 2.06652 2.10181 2.04056 2.14082 2.12000 2.03527 2.12791 2.10784 2.14926 2.02581 2.11414 2.05920 2.10979 2.10890 2.09742 2.07635 2.08531 2.09513 2.10269 2.09036 2.11986 2.07292 2.14620 2.03636 2.10051 2.07747 2.09534 2.11038 2.09468 2.09435 2.09416 2.09372 2.08523 2.10423 -0.00545 -3.13093 2.75399 -0.42893 3.09372 -0.07371 -3.14048 0.00105 0.00124 -3.14042 -0.00202 3.14031 3.13945 -0.00141 3.12681 0.00930 -0.01465 -3.13216 -3.14158 -0.01125 0.03854 -3.11431 -3.12213 -0.01557 -0.02253 3.08403 -3.14148 0.00024 0.00018 -3.14128 0.00176 -3.14059 -3.14060 0.00023 -0.02544 3.12674 3.12775 -0.00326 -0.00625 3.12444 -3.11322 0.01747 -3.12923 -0.00431 0.00174 3.12665 -3.13727 0.01998 0.01493 -3.11100 -0.00050 -3.14137 3.14097 0.00010 -0.00046 3.14040 -3.14129 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000048 0.009292 0.002907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.889754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 14 14 15 15 16 6 13 26 5 8 6 7 8 9 10 14 15 17 18 11 19 12 20 13 21 13 22 16 23 16 24 25 1.8364 1.4039 0.9894 1.4193 1.3128 1.4202 1.4273 1.4733 1.4213 1.4291 1.4071 1.4054 1.0947 1.1059 1.4075 1.0943 1.4044 1.0958 1.4171 1.0976 1.4161 1.0939 1.413 1.0936 1.4173 1.095 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-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 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 13 5 6 6 7 3 3 9 1 1 4 4 4 15 3 3 4 5 5 11 5 5 12 9 9 13 10 10 13 2 2 11 6 6 16 7 7 16 14 14 15 2 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 26 8 7 8 8 9 10 10 4 14 14 15 17 17 4 18 18 11 19 19 12 20 20 13 21 21 13 22 22 11 12 12 16 23 23 16 24 24 15 25 25 110.9972 122.0382 116.8521 122.7629 120.3849 116.6447 124.9166 118.3966 120.4072 116.908 122.6848 121.4636 116.6181 121.9182 120.7572 123.1515 116.0745 121.1302 117.9893 120.8771 120.8394 120.1659 118.9648 119.4789 120.0416 120.4766 119.7583 121.4584 118.7803 122.9657 116.6684 120.3593 119.0143 120.0679 120.9178 120.025 119.9924 119.9827 119.9601 119.4777 120.5622 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 26 26 8 8 5 5 7 7 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 1 1 4 4 4 4 17 17 5 5 19 19 5 5 20 20 9 9 21 21 10 10 22 22 6 6 23 23 7 7 24 2 2 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 13 13 5 5 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 11 12 9 10 4 18 1 14 1 14 15 17 15 17 3 18 3 18 11 19 11 19 12 20 12 20 16 23 16 23 16 24 16 24 13 21 13 21 13 22 13 22 2 12 2 12 2 11 2 11 15 25 15 25 14 25 14 -0.313 -179.381 157.5196 -24.8848 177.2322 -4.3181 -179.9314 0.0581 0.0985 -179.912 -0.1112 179.9187 179.8596 -0.1105 179.2013 0.6463 -0.7678 -179.3228 -180.002 -0.6596 2.2392 -178.4184 -178.8803 -0.8892 -1.3233 176.6677 -179.9982 0.0153 0.0119 -179.9745 0.0946 -179.9283 -179.937 0.0401 -1.4698 179.1438 179.2067 -0.1797 -0.3426 179.0231 -178.3574 1.0083 -179.2874 -0.2527 0.0962 179.131 -179.7574 1.1488 0.8599 -178.2339 -0.032 -179.9891 179.9543 -0.0028 -0.0202 179.9364 -179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:15,16,7,14,9,10,11,12,8,4,5,13,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s4;s4;s3s4;s5;s5;s9;s10;s2s11s12;s6;s7;s14s15;s7;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.684636 0.000000 4.228200 5.569755 0.000000 2.715582 7.835298 2.390233 0.000000 5.119973 4.144703 1.427494 3.733042 0.000000 1.727405 8.842155 3.618086 1.404317 4.855185 0.000000 4.007406 8.407063 2.895473 1.406131 4.297951 2.408829 0.000000 3.035328 6.400862 1.296352 1.480434 2.384174 2.510320 2.513497 0.000000 6.159922 3.682951 2.403858 4.747512 1.410215 5.871094 5.140114 3.554552 0.000000 5.433483 3.621577 2.505714 4.431596 1.411673 5.428271 5.135728 2.987083 2.446190 0.000000 7.261012 2.435858 3.695957 6.056268 2.430277 7.143739 6.490833 4.763594 1.393650 2.820619 0.000000 6.654669 2.345702 3.761089 5.808571 2.429753 6.782033 6.483304 4.352967 2.821375 1.390441 2.461095 0.000000 7.453485 1.374262 4.196485 6.477165 2.772425 7.512342 7.042147 5.057747 2.403877 2.403160 1.403147 1.405854 0.000000 2.683251 10.180537 4.802359 2.449756 6.125931 1.395885 2.805575 3.802992 7.075288 6.758688 8.395513 8.127952 8.835806 0.000000 4.502932 9.799746 4.272590 2.434491 5.685685 2.775812 1.396984 3.795106 6.472977 6.519174 7.840272 7.874609 8.433583 2.423654 0.000000 3.984244 10.606833 5.058739 2.818329 6.469074 2.406921 2.425198 4.298644 7.328876 7.221139 8.697010 8.603220 9.238778 1.398172 1.398866 0.000000 4.875499 7.877544 2.627641 2.161103 3.909472 3.400992 1.093821 2.720572 4.627429 4.808073 5.939714 6.076853 6.536036 3.899332 2.165780 3.417696 0.000000 2.657818 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188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71107 -18.79848 -14.00248 -9.97172 -9.96366 -9.94455 -9.93478 -9.92533 -9.91739 -9.91630 -9.91211 -9.91204 -9.91145 -9.91056 -9.90974 -9.90722 -9.19236 -7.01749 -7.00439 -7.00368 -0.98759 -0.86283 -0.83433 -0.78246 -0.77288 -0.70975 -0.69316 -0.67536 -0.66725 -0.60338 -0.57670 -0.55965 -0.54282 -0.51952 -0.50470 -0.47478 -0.46599 -0.43498 -0.42230 -0.41495 -0.40408 -0.38991 -0.38915 -0.38641 -0.37271 -0.36755 -0.36332 -0.33757 -0.33080 -0.32284 -0.31771 -0.30316 -0.30130 -0.28493 -0.27548 -0.23927 -0.23839 -0.22370 -0.21271 -0.18488 -0.08734 -0.04418 -0.04317 -0.02499 0.00519 0.02028 0.02822 0.08775 0.09826 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97440 1.00969 1.08730 0.92544 1.80226 1.78521 1.80159 0.22691 0.22818 0.22756 0.92211 0.70653 0.90712 0.91689 0.57260 0.94622 1.13226 0.85947 0.94680 0.88985 1.01825 1.30083 1.15330 0.24844 0.51502 0.35880 1.15972 0.83031 0.88173 0.75989 0.94965 1.00135 0.98193 -0.02134 0.27536 0.25252 1.17432 0.81385 0.75558 0.39722 0.91143 0.91332 0.79806 -0.15877 -0.26288 0.17948 1.17434 0.81410 0.76381 0.36146 0.84551 0.82649 0.92600 -0.05141 0.18620 -0.08717 1.17436 0.81383 0.74737 0.67980 0.95857 0.80319 0.83741 0.10392 -0.03977 0.25684 1.17438 0.81397 0.75677 0.54696 0.94312 0.92489 0.74821 0.10129 0.13454 0.21132 1.17440 0.81401 0.76743 0.52773 0.90435 0.86603 0.81792 0.02202 0.24946 0.19897 1.17439 0.81403 0.75621 0.53879 0.92067 0.76670 0.92936 0.04387 0.21910 0.17043 1.17435 0.81407 0.75360 0.51562 0.93197 0.77336 0.92588 0.05110 0.23472 0.12668 1.17429 0.81415 0.74528 0.51669 0.93041 0.82078 0.90589 0.11745 0.26034 0.10275 1.17431 0.81409 0.74948 0.53890 0.92579 0.80039 0.91768 0.06375 0.23908 0.13600 1.17444 0.81402 0.78018 0.29243 0.76704 0.82011 0.95881 -0.01374 0.17131 -0.06329 1.17435 0.81407 0.75354 0.49890 0.91289 0.93725 0.78186 0.03425 0.10272 0.22125 1.17437 0.81413 0.75512 0.50825 0.92025 0.93762 0.76790 -0.02341 0.13784 0.24487 1.17440 0.81414 0.75836 0.51075 0.94755 0.91091 0.75809 0.14229 -0.03031 0.22951 0.51165 0.21773 0.51262 0.25245 0.51332 0.22893 0.51755 0.23548 0.51777 0.25181 0.51291 0.22884 0.51408 0.23007 0.51789 0.24651 0.51767 0.24492 0.48409 0.16005 0.2641 -0.9698 0.9181 1.3614 -77.7335 -100.7609 -95.5352 1.4450 9.6300 -2.6950 13.6097 -9.4177 -4.1920 1.4450 9.6300 -2.6950 46.5705 -72.3675 12.6192 2.5243 -45.4860 80.6829 53.6167 -18.8183 6.0313 -3.3244 -5628.1954 -885.3937 -367.0629 74.1517 315.3130 184.3262 112.4832 -87.1771 104.1307 -1259.0932 -1128.7796 -224.1408 0.1284 -45.4923 42.1146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:15,16,7,14,9,10,11,12,8,4,5,13,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s4;s4;s3s4;s5;s5;s9;s10;s2s11s12;s6;s7;s14s15;s7;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.858224 0.000000 4.476044 5.660042 0.000000 2.833677 7.933216 2.423291 0.000000 5.312335 4.242384 1.419298 3.747151 0.000000 1.836446 8.971448 3.725636 1.420213 4.930299 0.000000 4.138901 8.517774 2.868527 1.427320 4.285149 2.426001 0.000000 3.165868 6.492400 1.312787 1.473320 2.390533 2.540152 2.516989 0.000000 6.630234 3.746038 2.417406 4.819854 1.421314 6.104081 5.058148 3.611714 0.000000 5.279360 3.693920 2.525594 4.426558 1.429086 5.355001 5.255595 2.975265 2.448340 0.000000 7.673744 2.478728 3.725137 6.129720 2.463689 7.353469 6.451613 4.822668 1.407527 2.829511 0.000000 6.538486 2.400172 3.792724 5.821829 2.464234 6.740915 6.604020 4.362643 2.825470 1.404424 2.458043 0.000000 7.630041 1.403889 4.256659 6.547520 2.839903 7.623517 7.114581 5.119959 2.439745 2.439674 1.417088 1.416101 0.000000 2.773319 10.321982 4.904047 2.480969 6.202177 1.407089 2.826176 3.838847 7.293082 6.719249 8.599156 8.114523 8.957201 0.000000 4.638886 9.921583 4.273806 2.471158 5.690556 2.803228 1.405443 3.813817 6.427595 6.633457 7.828369 7.994755 8.518675 2.450574 0.000000 4.099088 10.748616 5.120015 2.859637 6.518307 2.430017 2.444870 4.332840 7.428365 7.268071 8.804788 8.666381 9.351974 1.412960 1.417286 0.000000 4.985940 7.945148 2.489668 2.153109 3.818481 3.404942 1.094743 2.679014 4.348053 4.973970 5.747105 6.230765 6.555590 3.920417 2.191044 3.450250 0.000000 2.644143 6.340092 2.129389 2.196820 2.686001 2.735394 3.484026 1.105904 4.030059 2.744836 5.035576 4.076667 5.049369 4.139863 4.665511 4.929128 3.771571 0.000000 6.960610 4.652430 2.589094 4.812512 2.162722 6.172597 4.758940 3.853256 1.094264 3.431937 2.181608 3.919446 3.439597 7.227453 6.045260 7.169389 3.908332 4.497213 0.000000 4.512757 4.558735 2.800556 4.131514 2.194782 4.829328 5.159610 2.771473 3.446555 1.095846 3.924845 2.159608 3.427229 6.205378 6.462310 6.910464 5.091066 2.248222 4.341660 0.000000 8.674020 2.747493 4.592562 6.989653 3.455522 8.260583 7.166239 5.758191 2.175485 3.927111 1.097608 3.454397 2.188754 9.456491 8.501996 9.560709 6.367212 6.048721 2.518622 5.022367 0.000000 6.856924 2.589878 4.702690 6.526995 3.463947 7.299757 7.425397 5.085869 3.918898 2.184655 3.439260 1.093946 2.166502 8.688318 8.790382 9.355413 7.141440 4.616749 5.012869 2.506206 4.345001 0.000000 2.870557 11.124698 5.863410 3.463516 7.100490 2.172022 3.919662 4.711238 8.248845 7.487454 9.517891 8.862543 9.787234 1.093565 3.447954 2.186362 5.013734 4.822114 8.239445 6.872752 10.406568 9.350291 0.000000 5.733821 10.473453 4.923042 3.459647 6.308009 3.898244 2.170936 4.686979 6.866482 7.365038 8.267221 8.682379 9.080705 3.442375 1.095017 2.181491 2.531698 5.622135 6.339456 7.295262 8.837945 9.533610 4.354810 0.000000 4.945268 11.833286 6.192798 3.954740 7.597961 3.421823 3.439939 5.427956 8.472209 8.359645 9.858403 9.758262 10.434835 2.172233 2.187779 1.095117 4.364258 6.005884 8.160130 7.989152 10.586750 10.442779 2.513778 2.521352 0.000000 9.581358 0.989387 6.104806 8.457109 4.719097 9.571094 8.918648 7.053461 3.938495 4.420625 2.543373 3.243981 1.986254 10.890362 10.311241 11.223042 8.256269 7.010023 4.679032 5.370115 2.389913 3.562896 11.738026 10.784767 12.294939 0.000000 1.1448160 0.1881631 0.1631699 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 36950 LenC2= 6243 LenP2D= 20531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.46D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1090.21530105741 -1090.27557591350 -0.060274856087 -1090.42341858864 -0.147842675141 -1090.43519916963 -0.011780580989 -1090.46915393208 -0.033954762454 -1090.47107574635 -0.001921814267 -1090.47130374312 -0.000227996773 -1090.47131677789 -0.000013034772 -1090.47132255709 -0.000005779202 -1090.47136524037 -0.000042683274 -1090.47136525278 -0.000000012415 -1090.47136524767 0.000000005115 -1090.47136540162 -0.000000153953 -1090.47136540840 -0.000000006774 -1090.47136540890 -0.000000000505 -1090.47136540891 -0.000000000010 -1090.47136540891 0.000000000000 -1090.47136541 17 1.086743880641e+03 -4.639254560163e+03 1.423024877001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03914463e-01 -3.81564623e-01 3.61213145e-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 25 26 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011872465 0.045480957 -0.008351340 0.025814587 0.001797091 -0.000357844 0.014010872 -0.001603022 0.006217994 0.011907599 0.002694506 -0.003621557 -0.016932489 -0.006514588 0.003820371 -0.010811879 -0.025501199 0.001989612 0.003741327 -0.010239279 0.003294880 -0.015213795 -0.001728872 -0.003310790 -0.003234028 -0.003288112 0.004977831 -0.005582488 0.002637316 -0.004921648 -0.001028290 0.000920911 0.000228196 0.000040959 0.000668779 -0.000996132 0.000009418 0.001811920 -0.003832403 -0.007001064 0.003777822 -0.000179007 -0.000134289 -0.011360863 0.002740698 -0.011119450 -0.001136056 0.000977541 0.002183388 0.001552393 -0.000607109 0.005153656 0.002939050 0.001444055 -0.002596581 -0.000691150 -0.000554011 -0.002787179 -0.000237111 -0.003231630 0.004969476 -0.001146194 0.005963465 0.002725057 0.000468561 -0.002114358 -0.001283049 0.002579967 -0.000191708 -0.001213202 -0.003580698 0.000459363 -0.003741353 -0.000336133 0.000232223 0.000250332 0.000034001 -0.000076695 0.045480957 0.008378580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.48360332167 -1090.48365876465 -0.000055442988 -1090.48365631340 0.000002451252 -1090.48365969289 -0.000003379489 -1090.48365971748 -0.000000024592 -1090.48365974899 -0.000000031507 -1090.48365974999 -0.000000000997 -1090.48365975016 -0.000000000176 -1090.48365975017 -0.000000000010 -1090.48365975021 -0.000000000040 -1090.48365975 10 1.086029104721e+03 -4.609263455508e+03 1.408419262286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97469 1.01012 1.08766 0.93123 1.80215 1.78728 1.79807 0.22729 0.22870 0.22810 0.91599 0.72433 0.85910 0.94586 0.68267 0.89478 1.13231 0.85944 0.94923 0.89880 1.00235 1.25875 1.19234 0.25545 0.47560 0.40248 1.15969 0.83035 0.87906 0.75450 0.94356 1.06921 0.92106 -0.02174 0.27534 0.26762 1.17435 0.81387 0.75561 0.42692 0.91055 0.88162 0.81692 -0.15528 -0.20846 0.08007 1.17437 0.81412 0.76365 0.36629 0.84730 0.84764 0.89141 -0.05072 0.10108 0.00620 1.17451 0.81382 0.74438 0.72608 0.94657 0.76522 0.81121 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N C C C C C C C C C C C C C H H H H H H H H H H -0.065876 -0.426743 -0.078657 0.503835 0.238667 -0.280161 -0.365383 -0.349854 -0.340103 -0.299644 -0.361036 -0.344261 0.279398 -0.233143 -0.229247 -0.219481 0.283238 0.232560 0.254265 0.241939 0.222869 0.253028 0.257025 0.233917 0.236396 0.356450 0.00000 7.93738355e-02 -5.95427614e-01 5.92763101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2017 -1.5134 1.5067 2.1450 -75.9986 -100.5566 -98.2461 -0.9769 7.5038 -5.6761 15.6018 -8.9562 -6.6456 -0.9769 7.5038 -5.6761 44.8602 -64.8378 42.7676 15.1100 -72.4180 79.2683 43.3281 -21.4478 20.9632 -7.0842 -5685.8850 -872.2957 -508.6070 -64.9179 217.2927 161.6843 234.5547 -192.7394 237.8387 -1285.4257 -1198.1542 -216.6024 -9.8281 -88.4182 44.8485 0 -1090.4836598 5.057E-9 5.332E-5 11.5995805,-6.6587039,-4.9408766,-0.726275,5.5788717,-4.2200574 C01 [X(C13H10Cl1N1O1)] 0.0793738 -0.5954276 0.5927631 @ -0.000013360 -0.000041070 0.000021256 0.000066113 0.000021897 -0.000021980 0.000198422 0.000016760 0.000033340 -0.000057087 -0.000041861 0.000062536 -0.000193691 -0.000002939 -0.000057137 0.000014349 0.000178529 -0.000080899 -0.000003539 -0.000008787 -0.000034724 0.000050660 -0.000029542 -0.000011505 0.000082794 -0.000021111 0.000040160 -0.000079266 0.000052588 0.000024469 -0.000076280 0.000009906 -0.000037179 -0.000094995 -0.000048433 0.000022869 0.000038553 0.000011284 0.000003084 0.000006569 -0.000129931 0.000050320 -0.000020370 -0.000039981 0.000052744 0.000007656 0.000032497 -0.000018904 0.000015487 0.000035725 0.000003722 0.000068122 -0.000020824 -0.000053488 -0.000009709 0.000003832 -0.000006209 -0.000031460 0.000017540 -0.000014096 0.000024209 -0.000011233 0.000030232 0.000012693 0.000006569 -0.000012529 -0.000006761 0.000022768 -0.000007026 -0.000002137 -0.000009465 -0.000008714 -0.000011257 0.000006718 -0.000004747 0.000014285 -0.000011439 0.000024405 221.5981999999999 AuxInfo=1/0/N:15,16,7,14,9,10,11,12,8,4,5,13,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s4;s4;s3s4;s5;s5;s9;s10;s2s11s12;s6;s7;s14s15;s7;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000235554 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:15,16,7,14,9,10,11,12,8,4,5,13,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s4;s4;s3s4;s5;s5;s9;s10;s2s11s12;s6;s7;s14s15;s7;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32651.inp" -scrdir="/scratch/" chk=000235554-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 000235554 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000060 0.063895 0.022268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.640155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1024.3314295913 188 436 188 60 60 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:15,16,7,14,9,10,11,12,8,4,5,13,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s4;s4;s3s4;s5;s5;s9;s10;s2s11s12;s6;s7;s14s15;s7;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.858223 0.000000 4.476044 5.660042 0.000000 2.833677 7.933216 2.423291 0.000000 5.312335 4.242384 1.419298 3.747151 0.000000 1.836446 8.971448 3.725637 1.420213 4.930299 0.000000 4.138900 8.517773 2.868526 1.427319 4.285148 2.426001 0.000000 3.165868 6.492400 1.312788 1.473320 2.390533 2.540152 2.516988 0.000000 6.630234 3.746037 2.417407 4.819855 1.421315 6.104082 5.058148 3.611716 0.000000 5.279360 3.693920 2.525594 4.426558 1.429086 5.355001 5.255594 2.975265 2.448340 0.000000 7.673744 2.478727 3.725138 6.129721 2.463690 7.353469 6.451613 4.822669 1.407527 2.829512 0.000000 6.538486 2.400172 3.792724 5.821829 2.464234 6.740916 6.604020 4.362643 2.825470 1.404424 2.458043 0.000000 7.630041 1.403889 4.256659 6.547520 2.839903 7.623517 7.114580 5.119959 2.439745 2.439674 1.417088 1.416101 0.000000 2.773318 10.321982 4.904047 2.480969 6.202177 1.407088 2.826176 3.838847 7.293082 6.719249 8.599156 8.114522 8.957201 0.000000 4.638886 9.921583 4.273806 2.471157 5.690557 2.803228 1.405444 3.813818 6.427596 6.633457 7.828370 7.994755 8.518675 2.450574 0.000000 4.099088 10.748616 5.120014 2.859636 6.518306 2.430016 2.444870 4.332839 7.428365 7.268070 8.804788 8.666380 9.351973 1.412960 1.417285 0.000000 4.985939 7.945148 2.489668 2.153108 3.818481 3.404941 1.094742 2.679014 4.348054 4.973970 5.747106 6.230765 6.555590 3.920417 2.191044 3.450249 0.000000 2.644144 6.340091 2.129389 2.196821 2.686000 2.735395 3.484026 1.105903 4.030059 2.744835 5.035576 4.076666 5.049368 4.139863 4.665512 4.929128 3.771570 0.000000 6.960609 4.652430 2.589093 4.812512 2.162722 6.172597 4.758939 3.853257 1.094264 3.431937 2.181608 3.919447 3.439597 7.227453 6.045261 7.169388 3.908333 4.497212 0.000000 4.512758 4.558734 2.800557 4.131515 2.194783 4.829329 5.159610 2.771473 3.446555 1.095845 3.924845 2.159608 3.427228 6.205378 6.462310 6.910464 5.091067 2.248222 4.341660 0.000000 8.674020 2.747493 4.592562 6.989653 3.455523 8.260584 7.166238 5.758192 2.175484 3.927112 1.097608 3.454397 2.188755 9.456491 8.501997 9.560708 6.367212 6.048720 2.518622 5.022367 0.000000 6.856924 2.589877 4.702690 6.526996 3.463947 7.299758 7.425397 5.085869 3.918898 2.184656 3.439260 1.093946 2.166501 8.688318 8.790382 9.355413 7.141440 4.616749 5.012869 2.506207 4.345001 0.000000 2.870556 11.124698 5.863410 3.463515 7.100490 2.172022 3.919662 4.711237 8.248846 7.487453 9.517892 8.862542 9.787234 1.093565 3.447954 2.186362 5.013734 4.822114 8.239445 6.872752 10.406568 9.350291 0.000000 5.733821 10.473452 4.923041 3.459646 6.308009 3.898244 2.170936 4.686979 6.866483 7.365038 8.267221 8.682378 9.080705 3.442375 1.095017 2.181491 2.531697 5.622135 6.339456 7.295263 8.837945 9.533610 4.354810 0.000000 4.945267 11.833286 6.192798 3.954739 7.597961 3.421823 3.439939 5.427956 8.472210 8.359645 9.858403 9.758262 10.434835 2.172234 2.187779 1.095118 4.364257 6.005885 8.160130 7.989152 10.586750 10.442779 2.513779 2.521352 0.000000 9.581358 0.989387 6.104806 8.457109 4.719097 9.571095 8.918647 7.053461 3.938494 4.420626 2.543373 3.243981 1.986254 10.890362 10.311242 11.223042 8.256270 7.010023 4.679033 5.370115 2.389914 3.562895 11.738026 10.784767 12.294939 0.000000 C13H10ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:15,16,7,14,9,10,11,12,8,4,5,13,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:26ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s1s4;s4;s3s4;s5;s5;s9;s10;s2s11s12;s6;s7;s14s15;s7;s8;s9;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1448160 0.1881631 0.1631699 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= 7260 NPrTT= 36950 LenC2= 6243 LenP2D= 20531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.46D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1090.25041403801 -1090.29687076041 -0.046456722396 -1090.43511564140 -0.138244880990 -1090.44132463289 -0.006208991497 -1090.48123396021 -0.039909327323 -1090.48327858828 -0.002044628067 -1090.48358602241 -0.000307434127 -1090.48360203813 -0.000016015722 -1090.48361011163 -0.000008073500 -1090.48363812710 -0.000028015473 -1090.48363806404 0.000000063060 -1090.48363814303 -0.000000078989 -1090.48363829372 -0.000000150686 -1090.48363830519 -0.000000011468 -1090.48363830561 -0.000000000429 -1090.48363830566 -0.000000000043 -1090.48363830567 -0.000000000012 -1090.48363831 17 1.086029133346e+03 -4.609263352170e+03 1.408419150927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207710. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 1.34D+03 3.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 1.96D+02 3.04D+00. 78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 1.03D+00 9.57D-02. 78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 5.42D-04 2.15D-03. 64 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 9.46D-08 2.40D-05. 16 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 9.12D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 1.63D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.130 -10.736 166.181 4.788 6.618 66.095 683.434 -14.552 355.911 8.965 19.016 102.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1214.900S 2017-12-17T08:57:51.000+01:00 -100.70832 -18.80234 -14.00494 -9.97782 -9.97500 -9.94725 -9.94089 -9.93490 -9.92564 -9.92483 -9.91871 -9.91861 -9.91730 -9.91675 -9.91481 -9.91357 -9.18733 -7.01291 -6.99943 -6.99915 -0.97999 -0.86041 -0.81453 -0.77763 -0.76358 -0.71076 -0.68982 -0.67667 -0.66895 -0.60451 -0.57486 -0.56024 -0.54305 -0.52057 -0.50212 -0.47462 -0.46331 -0.43464 -0.41924 -0.41113 -0.40323 -0.38842 -0.38759 -0.38500 -0.37031 -0.36844 -0.36270 -0.33581 -0.33408 -0.32338 -0.32046 -0.30538 -0.29468 -0.28638 -0.27547 -0.24099 -0.23785 -0.22921 -0.21414 -0.18803 -0.09933 -0.05021 -0.04747 -0.02862 -0.02254 0.00620 0.02517 0.08361 0.09380 0.10569 0.11056 0.11664 0.12655 0.13062 0.13971 0.14812 0.14917 0.15950 0.17378 0.18327 0.19048 0.19861 0.21384 0.22457 0.23390 0.24949 0.25479 0.26817 0.27498 0.28180 0.29465 0.30585 0.30724 0.32021 0.32552 0.32769 0.33834 0.34242 0.34597 0.35233 0.35624 0.36210 0.37049 0.37374 0.38281 0.38434 0.39015 0.39200 0.39879 0.40639 0.40958 0.41757 0.42244 0.42483 0.43736 0.44659 0.46308 0.46495 0.48705 0.49818 0.51152 0.51295 0.53081 0.56606 0.58583 0.58864 0.60784 0.61578 0.62568 0.63501 0.63906 0.65512 0.68214 0.68592 0.69472 0.69675 0.70016 0.71987 0.73461 0.75518 0.81095 0.84481 0.86293 0.90064 0.90513 0.92484 0.93917 0.95956 0.96059 0.98516 0.99719 1.00359 1.03801 1.05048 1.05935 1.08350 1.12520 1.15921 1.16971 1.19174 1.21782 1.27926 1.30731 1.31270 1.44344 1.45617 1.51373 1.71904 5.87436 5.90859 5.92893 8.83021 22.24938 22.31447 22.50768 22.51854 22.55933 22.56327 22.59791 22.61473 22.65928 22.68070 22.68675 22.76010 22.76552 31.55711 41.50945 217.73414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N C C C C C C C C C C C C C H H H H H H H H H H -0.065875 -0.426774 -0.078592 0.503826 0.238831 -0.280191 -0.365385 -0.349921 -0.340161 -0.299659 -0.361079 -0.344278 0.279462 -0.233109 -0.229244 -0.219493 0.283224 0.232535 0.254262 0.241933 0.222879 0.253030 0.257013 0.233927 0.236401 0.356439 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 -0.065875 -0.070335 -0.078592 0.503826 0.238831 -0.280191 -0.082161 -0.117387 -0.085899 -0.057726 -0.138200 -0.091248 0.279462 0.023904 0.004683 0.016907 0.00000 -1.46443491e-01 -8.17224370e-01 -1.51763740e-01 3.49130304e+02 -1.07355417e+01 1.66181123e+02 4.78774981e+00 6.61760951e+00 6.60946024e+01 -7.3893 -3.0432 -0.0018 0.0015 0.0019 5.8405 26.6576 45.1206 54.2472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6312 45.1125 54.2310 108.5135 151.6198 174.1137 189.9515 204.8990 271.9928 336.6818 369.7107 372.3981 375.8933 401.6984 415.3759 453.6408 488.6607 502.5894 515.4397 543.3833 612.3078 634.3095 674.9715 714.6719 732.1913 766.3303 770.6861 804.6841 826.9862 831.6584 862.3576 878.4745 939.8775 952.9358 960.6551 975.4881 994.9397 1002.7648 1012.5828 1035.0309 1099.5489 1113.2664 1142.6619 1160.1287 1168.6503 1186.6589 1231.4501 1252.7677 1274.6400 1305.8188 1343.7167 1379.7579 1390.3047 1425.0837 1431.9534 1457.4241 1497.0803 1556.5280 1577.2905 1577.8072 1604.8021 1627.6565 3008.0833 3119.5894 3137.3214 3137.5847 3152.0803 3164.7930 3165.6300 3171.8444 3176.7679 3581.4871 4.2305 7.0312 6.0276 4.9902 4.9337 5.4101 7.0230 6.0965 3.5001 6.0201 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