Gaussian 09 GINC-KIMIK2068 CBGUSER 000113997 EM64L-G09RevD.01 4-Oct-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 195.58409999999992 0 1 AuxInfo=1/0/N:12,13,10,11,7,9,14,8,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.2/rA:25ClNN2C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s2s3;s4;s2;s6s7;s4;s5;s10;s11s12;s1s8;s8;s8;s7;s2;s9;s10;s11;s12;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32001.inp" -scrdir="/scratch/" chk=000113997.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 000113997 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 6 8 18 5 6 5 7 10 11 9 9 17 14 15 16 19 12 20 13 21 13 22 25 23 24 1.7908 1.4126 1.4874 1.0311 1.3852 1.3523 1.4259 1.4292 1.4278 1.4357 1.4431 1.3696 1.0911 1.5259 1.1173 1.116 1.0856 1.3723 1.0892 1.3703 1.0905 1.4279 1.088 1.0902 1.1062 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 8 5 5 5 7 3 3 4 2 2 3 4 4 9 2 2 2 14 14 15 6 6 7 4 4 12 5 5 13 10 10 13 11 11 12 1 1 1 8 8 23 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 18 18 6 7 10 10 4 11 11 3 9 9 9 17 17 14 15 16 15 16 16 7 19 19 12 20 20 13 21 21 13 22 22 12 25 25 8 23 24 23 24 24 118.6846 114.4689 113.3552 118.2967 117.9521 119.0207 123.0272 121.9963 118.4013 119.5985 115.5048 121.513 122.7975 120.3692 118.8119 120.8189 109.0984 109.1603 111.9236 109.239 110.6357 106.722 118.5533 119.7944 121.6386 120.3645 118.6613 120.9742 119.639 118.1419 122.219 120.4646 120.9421 118.5933 120.9127 120.6225 118.4648 109.5162 107.6175 107.5691 111.4528 112.0322 108.4805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 8 18 18 6 6 6 18 18 18 6 6 5 5 7 7 10 10 5 5 10 10 5 5 7 7 3 3 4 4 2 2 3 3 4 4 17 17 2 2 2 15 15 15 16 16 16 4 4 20 20 5 5 21 21 10 10 22 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 8 8 8 8 8 8 5 5 6 6 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 3 9 3 9 14 15 16 14 15 16 4 11 2 9 3 11 3 11 9 17 9 17 12 20 12 20 13 21 13 21 7 19 7 19 6 19 6 19 1 23 24 1 23 24 1 23 24 13 22 13 22 12 25 12 25 11 25 11 25 149.0688 -35.7392 10.8699 -173.9381 169.7625 50.4574 -67.4596 -51.6004 -170.9055 71.1775 1.8819 -178.8459 172.8214 -2.3022 -0.6675 -179.9312 179.2955 0.0318 -0.1739 179.9321 179.8646 -0.0294 -0.0209 179.9361 179.9401 -0.1029 -179.3076 0.7479 -0.0174 -179.962 -173.3415 5.3357 1.4952 -179.8276 -0.1987 -178.8503 179.6932 1.0415 74.4738 -166.5602 -44.7956 -166.2699 -47.3039 74.4607 -49.0717 69.8942 -168.3412 -0.0045 179.9619 -179.9605 0.0059 -0.0083 -179.9634 179.934 -0.0212 0.0196 179.9757 -179.9476 0.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5438 LenP2D= 18300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.67D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00411 0.00470 0.00564 0.01364 0.01682 0.01700 0.01735 0.01862 0.01929 0.01943 0.01989 0.02076 0.02079 0.02095 0.02143 0.02172 0.02274 0.03437 0.04132 0.04629 0.05680 0.05705 0.08957 0.12803 0.14850 0.15818 0.15983 0.16000 0.16000 0.16005 0.16030 0.16042 0.16204 0.20040 0.21908 0.22005 0.22354 0.22509 0.22734 0.23269 0.24452 0.24718 0.25023 0.26131 0.30139 0.31962 0.32145 0.32681 0.33007 0.33760 0.34701 0.34759 0.34814 0.34962 0.35151 0.35520 0.36555 0.38640 0.39040 0.40238 0.40884 0.42158 0.42263 0.44262 0.46560 0.48720 0.50142 0.53067 0.53572 RFO step: Lambda=-1.29919647D-06. 1 2 3 0.00194276 0.00000335 0.00000000 0.00002757 0.00002752 0.00002752 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.58914 2.62601 2.75839 1.93531 2.61389 2.56234 2.74089 2.71117 2.70283 2.70804 2.73518 2.62741 2.07226 2.88260 2.09852 2.10160 2.06642 2.64185 2.07366 2.64176 2.06801 2.70594 2.06978 2.07116 2.07714 2.07846 2.18361 2.00751 2.05839 2.06904 2.04204 2.08838 2.15275 2.13945 2.07245 2.07129 2.01797 2.12325 2.14195 2.10234 2.08361 2.09722 1.94493 1.91597 1.96089 1.85525 1.91377 1.86849 2.07137 2.11014 2.10163 2.10284 2.07817 2.10218 2.10193 2.05531 2.12595 2.09306 2.10078 2.08934 2.10888 2.09064 2.08366 1.93466 1.83544 1.83242 1.95041 1.95998 1.94339 3.01955 -0.12937 0.16093 -2.98799 2.88310 0.83254 -1.24446 -0.54894 -2.59950 1.60669 0.00309 -3.13741 3.11650 -0.01767 0.00922 -3.13346 -3.13852 0.00198 -0.00724 3.12803 3.14074 -0.00717 -0.00004 3.14150 3.13500 -0.00664 3.13800 -0.00218 -0.00255 3.14046 -3.11430 0.03727 0.01943 -3.11218 -0.00606 3.12560 -3.14129 -0.00963 1.09200 3.13324 -0.95152 -3.10424 -1.06301 1.13541 -1.09018 0.95106 -3.13370 -0.00138 3.14082 3.14027 -0.00072 0.00117 -3.14040 3.14129 -0.00028 0.00083 -3.14078 -3.14137 0.00020 -0.00043 -0.00028 -0.00017 0.00003 0.00002 -0.00001 0.00009 0.00008 -0.00005 -0.00008 -0.00006 0.00011 0.00001 0.00013 -0.00010 -0.00005 0.00006 0.00018 0.00003 0.00017 0.00002 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00021 -0.00022 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00006 -0.00002 0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00009 -0.00008 -0.00011 0.00006 0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 -0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00006 0.00003 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00160 0.00031 0.00043 -0.00002 0.00014 -0.00004 -0.00021 0.00002 0.00018 0.00012 0.00019 0.00005 0.00003 -0.00003 -0.00029 -0.00002 -0.00003 -0.00007 0.00004 -0.00005 0.00001 0.00021 0.00004 0.00003 0.00009 0.00007 -0.00004 -0.00035 -0.00037 -0.00001 0.00006 0.00002 -0.00008 0.00005 -0.00011 0.00007 -0.00005 0.00009 -0.00007 -0.00007 -0.00010 0.00016 -0.00013 0.00003 -0.00041 0.00020 0.00010 0.00026 0.00003 -0.00010 0.00006 -0.00004 -0.00014 0.00018 -0.00004 -0.00018 0.00022 0.00002 0.00021 -0.00023 -0.00003 0.00025 -0.00022 0.00025 0.00072 0.00051 -0.00011 -0.00057 -0.00066 -0.00063 -0.00224 0.00029 -0.00132 -0.00076 -0.00096 -0.00104 -0.00173 -0.00192 -0.00200 -0.00007 -0.00009 -0.00145 0.00018 0.00000 0.00002 0.00008 0.00010 -0.00004 0.00015 -0.00012 0.00007 -0.00005 -0.00017 0.00004 -0.00009 -0.00003 -0.00005 -0.00005 -0.00007 0.00151 0.00142 -0.00022 -0.00031 0.00015 0.00023 -0.00004 0.00004 0.00121 0.00218 0.00076 0.00130 0.00227 0.00085 0.00175 0.00273 0.00131 -0.00005 -0.00011 0.00007 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00010 0.00008 0.00016 0.00013 -0.00147 -0.00089 -0.00066 0.00007 -0.00004 0.00002 0.00018 0.00019 -0.00019 -0.00021 -0.00028 0.00009 -0.00002 0.00056 -0.00007 -0.00014 0.00018 0.00025 0.00002 0.00022 0.00005 -0.00017 0.00003 -0.00001 -0.00008 -0.00003 0.00079 -0.00086 0.00041 -0.00009 -0.00003 0.00003 0.00001 -0.00002 0.00005 -0.00002 -0.00004 -0.00022 0.00026 -0.00001 0.00028 -0.00028 -0.00009 -0.00034 0.00012 0.00031 -0.00041 0.00045 -0.00009 0.00022 -0.00014 -0.00001 0.00002 0.00000 0.00004 -0.00011 0.00007 0.00000 -0.00004 0.00004 -0.00003 -0.00007 0.00010 0.00032 0.00023 0.00104 -0.00082 -0.00052 -0.00006 0.00246 0.00280 0.00105 0.00139 -0.00208 -0.00218 -0.00260 -0.00082 -0.00092 -0.00134 0.00092 -0.00081 0.00043 0.00008 -0.00113 0.00060 -0.00097 0.00076 0.00032 0.00031 0.00016 0.00014 -0.00042 -0.00005 -0.00026 0.00012 0.00096 0.00118 -0.00070 -0.00048 -0.00122 -0.00043 -0.00085 -0.00006 0.00060 -0.00018 0.00062 -0.00016 -0.00062 -0.00065 -0.00180 -0.00089 -0.00092 -0.00208 -0.00041 -0.00044 -0.00159 0.00002 0.00020 -0.00036 -0.00018 0.00031 0.00028 0.00008 0.00005 0.00004 0.00007 -0.00014 -0.00011 -0.00307 -0.00057 -0.00022 0.00005 0.00010 -0.00002 -0.00003 0.00021 -0.00002 -0.00008 -0.00008 0.00015 0.00001 0.00053 -0.00036 -0.00016 0.00015 0.00018 0.00005 0.00018 0.00006 0.00004 0.00006 0.00002 0.00000 0.00004 0.00092 -0.00104 0.00022 -0.00011 0.00003 0.00004 -0.00007 0.00002 -0.00007 0.00004 -0.00008 -0.00012 0.00020 -0.00007 0.00019 -0.00011 -0.00022 -0.00031 -0.00029 0.00051 -0.00031 0.00071 -0.00006 0.00013 -0.00008 -0.00005 -0.00012 0.00018 0.00001 -0.00029 0.00028 0.00002 0.00017 -0.00019 -0.00006 0.00018 -0.00012 0.00057 0.00094 0.00156 -0.00094 -0.00109 -0.00072 0.00181 0.00054 0.00136 0.00009 -0.00284 -0.00314 -0.00363 -0.00255 -0.00285 -0.00334 0.00085 -0.00090 -0.00102 0.00027 -0.00112 0.00062 -0.00089 0.00085 0.00028 0.00045 0.00004 0.00021 -0.00047 -0.00021 -0.00022 0.00004 0.00093 0.00113 -0.00075 -0.00054 0.00029 0.00099 -0.00107 -0.00038 0.00075 0.00006 0.00057 -0.00012 0.00059 0.00154 -0.00104 0.00040 0.00135 -0.00123 0.00135 0.00229 -0.00028 -0.00003 0.00009 -0.00029 -0.00017 0.00026 0.00026 0.00004 0.00004 0.00015 0.00014 0.00002 0.00002 3.58607 2.62544 2.75817 1.93536 2.61399 2.56232 2.74086 2.71139 2.70282 2.70795 2.73509 2.62756 2.07227 2.88314 2.09815 2.10144 2.06657 2.64203 2.07371 2.64193 2.06806 2.70598 2.06984 2.07118 2.07714 2.07850 2.18453 2.00647 2.05862 2.06893 2.04207 2.08842 2.15268 2.13948 2.07238 2.07133 2.01789 2.12312 2.14214 2.10227 2.08380 2.09710 1.94471 1.91566 1.96060 1.85577 1.91345 1.86919 2.07131 2.11027 2.10155 2.10278 2.07805 2.10236 2.10194 2.05502 2.12623 2.09308 2.10095 2.08916 2.10882 2.09082 2.08354 1.93523 1.83638 1.83398 1.94947 1.95888 1.94266 3.02136 -0.12883 0.16229 -2.98790 2.88027 0.82941 -1.24809 -0.55149 -2.60235 1.60334 0.00394 -3.13830 3.11548 -0.01741 0.00809 -3.13285 -3.13941 0.00284 -0.00696 3.12849 3.14078 -0.00696 -0.00051 3.14129 3.13478 -0.00661 3.13892 -0.00105 -0.00330 3.13992 -3.11401 0.03826 0.01836 -3.11255 -0.00531 3.12566 -3.14071 -0.00975 1.09259 3.13478 -0.95256 -3.10384 -1.06166 1.13419 -1.08883 0.95335 -3.13398 -0.00141 3.14091 3.13997 -0.00088 0.00143 -3.14014 3.14134 -0.00024 0.00097 -3.14064 -3.14135 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000069 0.008240 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.756873e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 4 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 6 8 18 5 6 5 7 10 11 9 9 17 14 15 16 19 12 20 13 21 13 22 25 23 24 1.8993 1.3896 1.4597 1.0241 1.3832 1.3559 1.4504 1.4347 1.4303 1.433 1.4474 1.3904 1.0966 1.5254 1.1105 1.1121 1.0935 1.398 1.0973 1.398 1.0943 1.4319 1.0953 1.096 1.0992 1.0999 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 8 5 5 5 7 3 3 4 2 2 3 4 4 9 2 2 2 14 14 15 6 6 7 4 4 12 5 5 13 10 10 13 11 11 12 1 1 1 8 8 23 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 18 18 6 7 10 10 4 11 11 3 9 9 9 17 17 14 15 16 15 16 16 7 19 19 12 20 20 13 21 21 13 22 22 12 25 25 8 23 24 23 24 24 125.1116 115.0216 117.9373 118.5471 117.0003 119.6552 123.3435 122.5817 118.7424 118.6759 115.6209 121.6531 122.7246 120.4554 119.382 120.1616 111.4364 109.7772 112.3507 106.2982 109.6507 107.0564 118.6807 120.9024 120.4144 120.4837 119.0704 120.446 120.4317 117.7604 121.8079 119.9236 120.3658 119.7106 120.8299 119.7849 119.3852 110.848 105.163 104.9902 111.7503 112.2984 111.3478 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 8 8 18 18 6 6 6 18 18 18 6 6 5 5 7 7 10 10 5 5 10 10 5 5 7 7 3 3 4 4 2 2 3 3 4 4 17 17 2 2 2 15 15 15 16 16 16 4 4 20 20 5 5 21 21 10 10 22 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 8 8 8 8 8 8 5 5 6 6 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 3 9 3 9 14 15 16 14 15 16 4 11 2 9 3 11 3 11 9 17 9 17 12 20 12 20 13 21 13 21 7 19 7 19 6 19 6 19 1 23 24 1 23 24 1 23 24 13 22 13 22 12 25 12 25 11 25 11 173.0073 -7.4126 9.2206 -171.1993 165.1897 47.7011 -71.3021 -31.452 -148.9405 92.0563 0.1773 -179.7602 178.5625 -1.0126 0.5281 -179.5343 -179.8239 0.1137 -0.4149 179.2231 179.9513 -0.4107 -0.0021 179.9949 179.6224 -0.3806 179.794 -0.1249 -0.146 179.9351 -178.4364 2.1355 1.1135 -178.3146 -0.3473 179.0836 -179.9825 -0.5516 62.5671 179.5214 -54.5184 -177.8601 -60.9057 65.0545 -62.4625 54.4918 -179.548 -0.079 179.956 179.924 -0.041 0.0673 -179.9317 179.9829 -0.0161 0.0474 -179.9537 -179.9874 -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 = -0.0001|-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 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 0 195.58409999999992 AuxInfo=1/0/N:12,13,10,11,7,9,14,8,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.2/rA:25ClNN2C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s2s3;s4;s2;s6s7;s4;s5;s10;s11s12;s1s8;s8;s8;s7;s2;s9;s10;s11;s12;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.220403 0.000000 5.187675 2.338640 0.000000 7.295674 4.189505 2.458744 0.000000 6.554240 3.612302 1.385242 1.425933 0.000000 4.551905 1.412618 1.352286 2.782170 2.350224 0.000000 6.805934 3.717445 2.831221 1.429179 2.446694 2.418262 0.000000 2.713160 1.487381 3.641718 5.134930 4.813477 2.494955 4.337768 0.000000 5.511650 2.491842 2.454694 2.428504 2.791088 1.443141 1.369617 2.984887 0.000000 8.706683 5.613795 3.742956 1.427823 2.459140 4.208356 2.511105 6.547166 3.750687 0.000000 7.448820 4.757005 2.423208 2.473201 1.435675 3.654978 3.764536 6.047049 4.226762 2.827712 0.000000 9.349753 6.360136 4.198781 2.429614 2.813999 5.004081 3.753453 7.445743 4.857800 1.372345 2.434608 0.000000 8.780242 5.993177 3.673021 2.818076 2.425877 4.775526 4.246249 7.225154 5.047538 2.430919 1.370347 1.427926 0.000000 1.790784 2.454803 4.776112 6.510409 6.056805 3.772615 5.754762 1.525950 4.390233 7.934767 7.190225 8.775814 8.441834 0.000000 3.692324 2.133456 4.040048 5.029394 5.011946 2.719562 3.979360 1.117329 2.645853 6.388080 6.364244 7.437753 7.423595 2.168079 0.000000 2.822755 2.167347 3.888518 5.310643 4.995566 2.879462 4.562085 1.116031 3.319081 6.677325 6.179709 7.550141 7.329269 2.185043 1.792074 0.000000 7.631120 4.625988 3.922222 2.176268 3.433842 3.422944 1.091116 5.035368 2.144209 2.743851 4.643793 4.107932 4.892127 6.444715 4.478350 5.233383 0.000000 2.814608 1.031054 2.446738 4.695873 3.829151 2.065215 4.482799 2.119264 3.379266 6.082681 4.731914 6.642821 6.058500 2.649069 3.017180 2.585466 5.467071 0.000000 5.397886 2.735338 3.419524 3.426075 3.875628 2.195036 2.148101 2.701267 1.085620 4.653466 5.311176 5.844449 6.117325 4.034368 1.992139 3.093189 2.498186 3.742471 0.000000 9.370346 6.256006 4.623533 2.171844 3.439741 4.858277 2.739950 7.033865 4.101245 1.089212 3.916908 2.146692 3.427073 8.453713 6.716044 7.158025 2.520631 6.843140 4.830352 0.000000 7.178604 4.817931 2.621572 3.448472 2.174244 3.969179 4.619265 6.170783 4.837203 3.917996 1.090536 3.438560 2.158851 7.157764 6.656971 6.298205 5.577504 4.558246 5.894956 5.007130 0.000000 10.434370 7.440201 5.286043 3.424792 3.901620 6.075095 4.651435 8.502890 5.841342 2.145373 3.402610 1.088033 2.170228 9.847664 8.452904 8.589421 4.829403 7.730579 6.784635 2.492345 4.319383 0.000000 2.372720 3.419545 5.732477 7.269105 6.957211 4.624989 6.363494 2.187926 4.999648 8.675117 8.154823 9.604929 9.368130 1.106228 2.446207 2.609957 6.921827 3.722542 4.434776 9.098594 8.182122 10.660187 0.000000 2.374434 2.623183 4.884265 6.634036 6.150778 3.944573 5.923583 2.197789 4.594509 8.043549 7.245100 8.854790 8.495883 1.109664 2.632000 3.115757 6.623863 2.784233 4.281095 8.577105 7.187602 9.922198 1.798141 0.000000 9.543695 6.896413 4.562198 3.907826 3.424236 5.751155 5.336310 8.170222 6.115809 3.401820 2.142062 2.170599 1.090217 9.332270 8.434254 8.254945 5.962306 6.853595 7.191147 4.307936 2.507157 2.468266 10.292431 9.366986 0.000000 1.9053689 0.2390616 0.2147458 -9.95467 -9.93617 -9.92043 -9.91461 -9.91316 -9.90455 -9.90311 -9.90096 -9.89670 -9.18066 -7.00607 -6.99268 -6.99225 -0.88724 -0.83738 -0.79882 -0.76901 -0.73660 -0.68942 -0.67437 -0.65767 -0.58641 -0.57823 -0.55392 -0.54333 -0.48938 -0.48010 -0.46444 -0.44454 -0.42489 -0.41297 -0.40315 -0.39250 -0.38465 -0.37545 -0.37416 -0.36663 -0.35872 -0.34609 -0.31624 -0.31050 -0.30573 -0.27468 -0.26717 -0.26261 -0.24859 -0.21366 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-3.2790 -0.4530 -5369.7043 -735.4082 -140.8695 436.2605 70.7500 190.1383 -11.9342 -36.3734 -18.0632 -1012.2613 -966.5426 -170.7321 -5.6901 -11.5826 56.4611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.58409999999992 AuxInfo=1/0/N:12,13,10,11,7,9,14,8,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.2/rA:25ClNN2C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s2s3;s4;s2;s6s7;s4;s5;s10;s11s12;s1s8;s8;s8;s7;s2;s9;s10;s11;s12;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.202120 0.000000 5.166013 2.323609 0.000000 7.316616 4.201090 2.485500 0.000000 6.530923 3.597686 1.383213 1.450417 0.000000 4.545717 1.389627 1.355932 2.812414 2.354656 0.000000 6.836577 3.722856 2.848878 1.434690 2.459976 2.441247 0.000000 2.827780 1.459676 3.707522 5.207229 4.877040 2.528849 4.380928 0.000000 5.527132 2.477300 2.460780 2.452263 2.799491 1.447394 1.390365 2.993100 0.000000 8.728047 5.628276 3.771979 1.430278 2.490430 4.240855 2.521870 6.624815 3.779848 0.000000 7.414297 4.745894 2.423471 2.480329 1.433030 3.659299 3.769596 6.121505 4.232505 2.845771 0.000000 9.372612 6.390627 4.240400 2.455367 2.857655 5.052583 3.788050 7.552699 4.906888 1.398008 2.460986 0.000000 8.778833 6.012760 3.704395 2.837895 2.457084 4.811323 4.271235 7.329312 5.082659 2.449904 1.397958 1.431920 0.000000 1.899291 2.466786 4.764830 6.563656 6.055222 3.789661 5.830226 1.525409 4.451696 7.990594 7.170081 8.829032 8.460806 0.000000 3.792444 2.112055 4.076055 5.150711 5.072847 2.779738 4.131251 1.110487 2.785613 6.516724 6.405574 7.565055 7.510646 2.123869 0.000000 3.026679 2.145248 4.137919 5.438595 5.216359 2.965281 4.539237 1.112121 3.212032 6.816748 6.476216 7.788217 7.634036 2.169022 1.787308 0.000000 7.664837 4.629633 3.945445 2.191950 3.460614 3.444947 1.096594 5.059479 2.160496 2.769244 4.664265 4.158580 4.932092 6.530611 4.643510 5.122021 0.000000 2.762763 1.024122 2.433093 4.706009 3.813131 2.045424 4.484464 2.140141 3.362673 6.095067 4.722166 6.670148 6.077771 2.622538 2.981734 2.743037 5.466987 0.000000 5.446239 2.749421 3.440915 3.447622 3.892455 2.217297 2.160611 2.688401 1.093503 4.677311 5.325432 5.892428 6.156517 4.148728 2.207760 2.784540 2.494947 3.750082 0.000000 9.412872 6.283339 4.663550 2.185181 3.480600 4.903300 2.762447 7.114718 4.144108 1.097334 3.943094 2.171010 3.450122 8.537732 6.875916 7.243367 2.556305 6.866671 4.863254 0.000000 7.127914 4.805953 2.619325 3.461877 2.170724 3.971064 4.628508 6.247903 4.842479 3.939938 1.094342 3.464141 2.182785 7.114158 6.670985 6.649812 5.600404 4.548639 5.911779 5.037220 0.000000 10.464597 7.476522 5.335344 3.451040 3.952814 6.128542 4.685320 8.613859 5.892587 2.168450 3.445639 1.095280 2.191950 9.907964 8.587265 8.826140 4.877660 7.765325 6.832046 2.507740 4.363454 0.000000 2.430558 3.427038 5.749471 7.370156 6.993956 4.668651 6.490126 2.185794 5.102845 8.784724 8.169869 9.709476 9.429178 1.099175 2.481388 2.493600 7.065224 3.684376 4.589376 9.242607 8.165474 10.774152 0.000000 2.428511 2.721782 4.827360 6.695585 6.111851 3.987008 6.061377 2.193119 4.741495 8.100795 7.148600 8.873284 8.445402 1.099872 2.517722 3.103427 6.800259 2.769303 4.546296 8.687494 7.036540 9.948361 1.816064 0.000000 9.521072 6.907454 4.584203 3.933843 3.449887 5.780424 5.367228 8.271261 6.150954 3.436237 2.162804 2.189010 1.096009 9.330199 8.505987 8.589431 6.012679 6.861979 7.231743 4.348374 2.519283 2.512552 10.331171 9.274814 0.000000 1.8277536 0.2377804 0.2131345 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5428 LenP2D= 18224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.91D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -994.353201954280 -994.407641436870 -0.054439482589 -994.500484217601 -0.092842780731 -994.506006994943 -0.005522777342 -994.533812395523 -0.027805400580 -994.535451483248 -0.001639087726 -994.535605687725 -0.000154204476 -994.535644011645 -0.000038323920 -994.535645316414 -0.000001304769 -994.535698680980 -0.000053364566 -994.535698728562 -0.000000047582 -994.535698742372 -0.000000013810 -994.535698824426 -0.000000082053 -994.535698830286 -0.000000005861 -994.535698830921 -0.000000000635 -994.535698830993 -0.000000000071 -994.535698830993 0.000000000000 -994.535698831 17 9.909324627749e+02 -4.099297315388e+03 1.232108581245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04561971e-01 1.32199551e+00 2.04358696e-02 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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012267078 -0.033901806 -0.013661382 -0.000242367 0.012193608 -0.015401633 0.000718025 -0.000941794 0.001898624 -0.007544851 0.007822114 -0.000448114 0.008152326 -0.013750177 -0.000719905 0.004698611 -0.012229696 0.007432007 -0.013508556 0.004762404 -0.002073211 -0.005871795 0.004627336 0.009496702 0.015544209 -0.006837114 0.000713389 0.011760178 0.013014587 0.000849232 0.020914748 -0.001236422 0.001340486 -0.013711946 -0.011713951 -0.000863099 -0.020075849 0.001796663 -0.001345542 -0.001321052 0.032372637 0.015460958 0.003092333 -0.008080395 0.000484197 0.001516233 -0.000109212 0.002788395 -0.000444111 0.003605493 0.000104966 -0.005105205 0.002063815 0.001138565 0.001605799 0.005022250 0.000342173 -0.002185893 0.005079723 -0.000186911 0.001740573 -0.001809778 0.000041909 -0.004831071 0.001964476 -0.000351505 -0.002433329 -0.002178268 -0.001201768 -0.002686419 0.001971742 -0.005743065 -0.002047668 -0.003508234 -0.000095468 0.033901806 0.009084724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.545742619468 -994.545778961578 -0.000036342110 -994.545777813401 0.000001148177 -994.545779700276 -0.000001886875 -994.545779699319 0.000000000957 -994.545779717386 -0.000000018066 -994.545779717548 -0.000000000162 -994.545779717582 -0.000000000034 -994.545779717583 -0.000000000002 -994.545779718 9 9.905366992390e+02 -4.086176287665e+03 1.225803988446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698746 -14.019354 -13.982398 -9.977378 -9.974378 -9.962267 -9.936776 -9.921637 -9.915318 -9.913808 -9.906361 -9.905059 -9.902599 -9.896678 -9.177359 -7.003046 -6.989657 -6.989258 -0.889693 -0.836362 -0.780458 -0.761206 -0.730311 -0.696055 -0.668128 -0.659282 -0.588975 -0.583194 -0.553558 -0.538060 -0.493002 -0.480328 -0.460537 -0.450434 -0.429214 -0.412556 -0.400193 -0.390133 -0.381440 -0.378280 -0.370238 -0.366211 -0.355210 -0.345627 -0.312462 -0.310952 -0.304710 -0.271426 -0.267730 -0.263689 -0.248380 -0.209497 -0.203496 -0.179308 -0.074699 -0.042868 -0.034640 -0.012549 0.049455 0.075452 0.079338 0.088632 0.103742 0.114620 0.116422 0.130996 0.134615 0.139141 0.147545 0.150285 0.162969 0.165276 0.180428 0.195134 0.205972 0.218858 0.231554 0.236806 0.242852 0.249787 0.253840 0.262177 0.279386 0.284600 0.297820 0.308519 0.315514 0.319863 0.326213 0.335271 0.339169 0.361166 0.363294 0.365411 0.372036 0.377450 0.388685 0.396442 0.408596 0.412632 0.419007 0.428600 0.433706 0.439526 0.459473 0.461368 0.478837 0.518425 0.527236 0.543584 0.562437 0.575833 0.594026 0.608953 0.623596 0.629419 0.638040 0.668201 0.678300 0.687919 0.702846 0.729179 0.735388 0.741467 0.760285 0.795944 0.825331 0.838579 0.886026 0.912163 0.927875 0.939134 0.944073 0.965724 0.985286 1.001698 1.035573 1.053280 1.064177 1.076554 1.106644 1.119967 1.149984 1.177379 1.217483 1.237058 1.274170 1.299129 1.393964 1.437893 1.469804 1.542908 5.893889 5.901342 5.917121 8.639239 22.278115 22.462673 22.476156 22.534899 22.577707 22.580795 22.584266 22.665092 22.689593 22.747815 22.778932 31.521449 31.583865 217.510336 137.017153 22.045354 22.045711 15.957091 15.957732 15.958618 15.954361 15.954406 15.954632 15.953523 15.954795 15.956109 15.955965 15.954363 21.398366 20.479958 20.497224 20.497862 1.828951 1.807368 2.235924 1.783668 1.630066 2.012034 1.635400 1.815567 1.625268 1.617002 1.594730 1.420959 1.457294 1.289627 1.271831 1.182108 1.307889 1.377376 1.364126 1.383371 1.229918 1.466734 1.390792 1.250344 1.353526 1.652218 1.313996 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-0.24976 -0.06389 -0.04639 0.20093 0.29250 0.29842 -1.05969 0.31591 0.43030 -0.02578 0.88649 0.70337 -0.07902 0.11215 0.22146 -1.13562 -2.33185 0.71728 -2.91932 0.05110 0.09103 0.81253 -0.30100 -1.32085 -2.15786 -0.66308 -0.00259 -0.01047 -0.00175 -0.00798 -0.08075 0.03929 -0.00441 -0.08321 -0.05553 -0.05271 -0.04399 0.03529 0.00540 -0.05647 -0.02588 -0.05404 -0.01417 -0.00163 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22404 0.97397 1.01248 1.08161 0.93023 1.80148 1.78897 1.79686 0.22788 0.22884 0.22824 0.90162 0.74318 0.84344 0.96982 0.70606 0.85912 1.15908 0.83118 0.81650 0.72882 0.93830 0.97722 1.21103 0.07069 0.15145 0.46933 1.15967 0.83040 0.87648 0.75338 0.93318 1.11747 0.89704 -0.07027 0.27229 0.30536 1.17432 0.81393 0.75508 0.40829 0.92183 0.90639 0.79313 -0.15486 -0.24623 0.21545 1.17439 0.81385 0.76510 0.40582 0.87254 0.92850 0.77379 0.05167 0.04566 0.21547 1.17441 0.81418 0.77707 0.26328 0.85030 0.91480 0.78533 -0.07535 0.18196 0.19463 1.17441 0.81398 0.75592 0.55243 0.92932 0.93956 0.73324 0.03274 0.14023 0.23694 1.17428 0.81433 0.73230 0.59975 0.81463 0.87934 0.95405 0.00513 0.11105 0.20059 1.17432 0.81417 0.74920 0.50520 0.93680 0.89889 0.80136 0.05435 0.10226 0.27233 1.17439 0.81405 0.75305 0.54720 0.91280 0.93923 0.75976 0.06152 0.17692 0.25280 1.17439 0.81404 0.75480 0.53587 0.91883 0.93508 0.75851 0.00856 0.18603 0.23930 1.17440 0.81416 0.75225 0.53494 0.93795 0.90664 0.76460 0.15391 -0.02884 0.25206 1.17443 0.81415 0.75635 0.53694 0.93052 0.92175 0.74687 0.04575 0.04720 0.24819 1.17445 0.81409 0.73034 0.79870 0.92380 0.77811 0.88320 0.16968 0.14404 0.19960 0.51033 0.27338 0.50960 0.25125 0.51539 0.24686 0.48544 0.19473 0.51626 0.25912 0.51576 0.25539 0.51292 0.22854 0.51611 0.25710 0.50956 0.22229 0.50798 0.21379 0.51595 0.25684 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 Cl N N C C C C C C C C C C C H H H H H H H H H H H -0.061667 -0.353608 -0.075002 0.412672 -0.046793 0.119388 -0.308765 -0.285436 -0.308872 -0.391718 -0.325401 -0.262065 -0.222148 -0.616009 0.216287 0.239153 0.237752 0.319828 0.224625 0.228848 0.258542 0.226788 0.268158 0.278234 0.227207 0.00000 4.23994507e-01 1.40097028e+00 3.01915568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0777 3.5609 0.7674 3.7987 -77.6279 -83.3499 -93.3776 9.9679 5.5741 -0.7173 7.1572 1.4353 -8.5925 9.9679 5.5741 -0.7173 -158.8373 37.4728 2.9986 -57.9494 55.8621 26.0729 -26.7109 8.0941 -0.6519 0.0034 -5361.5273 -767.8043 -143.4643 461.9898 150.9664 202.3408 -14.3391 11.7566 -13.9340 -1028.2845 -970.3075 -174.7449 -14.6088 0.5888 58.2869 0 -994.5457797 5.707E-9 1.393E-4 5.321207,1.0671069,-6.3883139,7.4108814,4.1442234,-0.5333091 C01 [X(C11H11Cl1N2)] 0.4239945 1.4009703 0.3019156 @ -0.000096138 0.000365781 0.000207382 -0.000023282 0.000427198 0.000047643 0.000044359 -0.000026324 0.000017138 -0.000144224 0.000007326 -0.000043152 -0.000008590 -0.000133893 0.000166776 0.000145779 -0.000174352 -0.000185372 -0.000096977 0.000083200 -0.000027479 -0.000198288 0.000159676 0.000054635 0.000145371 -0.000143435 0.000078287 0.000172999 0.000114445 0.000008175 0.000175578 0.000053824 -0.000042593 -0.000067332 -0.000170537 0.000004418 -0.000185439 0.000076621 -0.000023373 0.000319954 -0.000636489 -0.000246138 -0.000022128 -0.000114665 -0.000020267 0.000021524 -0.000086826 0.000026375 0.000034841 0.000020145 0.000004913 -0.000115364 -0.000050782 -0.000066063 0.000019451 0.000072729 0.000016609 -0.000002680 0.000028273 -0.000001259 0.000029872 -0.000012971 0.000001129 -0.000026773 0.000008104 0.000000030 -0.000057768 0.000038890 0.000003872 -0.000058992 0.000103299 0.000017670 -0.000005754 -0.000009239 0.000000642 195.58409999999992 AuxInfo=1/0/N:12,13,10,11,7,9,14,8,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.2/rA:25ClNN2C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s2s3;s4;s2;s6s7;s4;s5;s10;s11s12;s1s8;s8;s8;s7;s2;s9;s10;s11;s12;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000113997 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H11ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.58409999999992 0 1 AuxInfo=1/0/N:12,13,10,11,7,9,14,8,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.2/rA:25ClNN2C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s2s3;s4;s2;s6s7;s4;s5;s10;s11s12;s1s8;s8;s8;s7;s2;s9;s10;s11;s12;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22468.inp" -scrdir="/scratch/" chk=000113997-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 000113997 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000701 0.000143 0.057991 0.020763 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.018592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 875.2898181829 170 392 170 54 54 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 25 25 25 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 0 195.58409999999992 AuxInfo=1/0/N:12,13,10,11,7,9,14,8,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.2/rA:25ClNN2C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s2s3;s4;s2;s6s7;s4;s5;s10;s11s12;s1s8;s8;s8;s7;s2;s9;s10;s11;s12;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.202121 0.000000 5.166013 2.323609 0.000000 7.316616 4.201090 2.485500 0.000000 6.530923 3.597686 1.383214 1.450416 0.000000 4.545717 1.389627 1.355932 2.812414 2.354656 0.000000 6.836577 3.722856 2.848878 1.434690 2.459976 2.441247 0.000000 2.827781 1.459675 3.707521 5.207229 4.877039 2.528848 4.380927 0.000000 5.527132 2.477300 2.460780 2.452264 2.799491 1.447395 1.390365 2.993099 0.000000 8.728048 5.628276 3.771979 1.430278 2.490429 4.240855 2.521870 6.624815 3.779848 0.000000 7.414297 4.745893 2.423471 2.480328 1.433030 3.659299 3.769595 6.121504 4.232505 2.845771 0.000000 9.372613 6.390627 4.240400 2.455367 2.857655 5.052584 3.788050 7.552699 4.906889 1.398009 2.460986 0.000000 8.778834 6.012761 3.704396 2.837895 2.457084 4.811323 4.271234 7.329312 5.082659 2.449904 1.397959 1.431919 0.000000 1.899291 2.466786 4.764830 6.563656 6.055222 3.789660 5.830227 1.525409 4.451696 7.990594 7.170081 8.829033 8.460807 0.000000 3.792445 2.112054 4.076054 5.150711 5.072847 2.779738 4.131251 1.110486 2.785613 6.516724 6.405574 7.565055 7.510646 2.123870 0.000000 3.026680 2.145248 4.137918 5.438594 5.216358 2.965280 4.539236 1.112120 3.212032 6.816748 6.476215 7.788217 7.634036 2.169022 1.787308 0.000000 7.664837 4.629633 3.945445 2.191951 3.460615 3.444948 1.096595 5.059479 2.160496 2.769245 4.664265 4.158580 4.932093 6.530611 4.643510 5.122021 0.000000 2.762763 1.024123 2.433093 4.706010 3.813132 2.045424 4.484464 2.140141 3.362673 6.095068 4.722165 6.670149 6.077771 2.622538 2.981735 2.743037 5.466987 0.000000 5.446239 2.749421 3.440915 3.447623 3.892455 2.217297 2.160612 2.688401 1.093503 4.677312 5.325432 5.892429 6.156518 4.148728 2.207760 2.784539 2.494947 3.750083 0.000000 9.412871 6.283338 4.663550 2.185181 3.480600 4.903301 2.762446 7.114718 4.144108 1.097333 3.943094 2.171010 3.450122 8.537732 6.875915 7.243366 2.556305 6.866671 4.863254 0.000000 7.127914 4.805953 2.619325 3.461876 2.170723 3.971064 4.628508 6.247903 4.842479 3.939938 1.094341 3.464141 2.182785 7.114158 6.670985 6.649811 5.600405 4.548638 5.911779 5.037219 0.000000 10.464597 7.476522 5.335344 3.451040 3.952814 6.128543 4.685321 8.613859 5.892587 2.168451 3.445639 1.095280 2.191950 9.907965 8.587266 8.826140 4.877661 7.765326 6.832047 2.507741 4.363453 0.000000 2.430558 3.427037 5.749470 7.370156 6.993955 4.668650 6.490125 2.185794 5.102844 8.784724 8.169868 9.709476 9.429178 1.099175 2.481388 2.493600 7.065224 3.684376 4.589376 9.242606 8.165473 10.774152 0.000000 2.428511 2.721782 4.827359 6.695585 6.111851 3.987008 6.061378 2.193120 4.741496 8.100795 7.148600 8.873285 8.445403 1.099872 2.517722 3.103427 6.800260 2.769303 4.546297 8.687494 7.036540 9.948362 1.816064 0.000000 9.521072 6.907454 4.584203 3.933843 3.449887 5.780424 5.367228 8.271260 6.150954 3.436236 2.162805 2.189010 1.096008 9.330199 8.505987 8.589430 6.012679 6.861979 7.231743 4.348374 2.519283 2.512552 10.331171 9.274814 0.000000 C11H11ClN2 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 0 195.58409999999992 AuxInfo=1/0/N:12,13,10,11,7,9,14,8,4,5,6,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.2/rA:25ClNN2C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s2s3;s4;s2;s6s7;s4;s5;s10;s11s12;s1s8;s8;s8;s7;s2;s9;s10;s11;s12;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8277537 0.2377804 0.2131345 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= 6105 NPrTT= 30707 LenC2= 5428 LenP2D= 18224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.91D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -994.368497402542 -994.417759998837 -0.049262596295 -994.505982539439 -0.088222540602 -994.200891888870 0.305090650568 -994.510355923888 -0.309464035017 -994.545266282035 -0.034910358147 -994.545616541615 -0.000350259580 -994.545662801899 -0.000046260283 -994.545668404878 -0.000005602979 -994.545783838059 -0.000115433181 -994.545783966534 -0.000000128475 -994.545783990098 -0.000000023564 -994.545784131038 -0.000000140940 -994.545784141590 -0.000000010552 -994.545784142831 -0.000000001241 -994.545784142926 -0.000000000095 -994.545784142959 -0.000000000033 -994.545784142941 0.000000000018 -994.545784143 18 9.905367054168e+02 -4.086176511801e+03 1.225804204058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 6.42D+02 1.55D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 1.37D+02 1.51D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 6.94D-01 9.31D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 2.26D-04 1.21D-03. 54 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 5.14D-08 2.46D-05. 7 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 7.09D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 8.31D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.402 15.528 145.233 1.656 -0.620 67.220 455.632 37.454 315.800 5.504 -3.135 105.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.200S Wed Oct 4 07:11:47 2017 -100.69873 -14.01936 -13.98240 -9.97739 -9.97437 -9.96227 -9.93677 -9.92164 -9.91532 -9.91380 -9.90636 -9.90506 -9.90260 -9.89668 -9.17735 -7.00303 -6.98964 -6.98924 -0.88970 -0.83636 -0.78045 -0.76121 -0.73031 -0.69605 -0.66813 -0.65928 -0.58897 -0.58319 -0.55356 -0.53806 -0.49300 -0.48033 -0.46054 -0.45043 -0.42922 -0.41255 -0.40019 -0.39013 -0.38144 -0.37828 -0.37024 -0.36621 -0.35521 -0.34562 -0.31246 -0.31095 -0.30471 -0.27142 -0.26772 -0.26368 -0.24838 -0.20950 -0.20350 -0.17931 -0.07470 -0.04286 -0.03464 -0.01255 0.04946 0.07545 0.07934 0.08863 0.10374 0.11462 0.11642 0.13100 0.13462 0.13914 0.14755 0.15029 0.16297 0.16528 0.18043 0.19514 0.20597 0.21887 0.23155 0.23681 0.24284 0.24979 0.25384 0.26219 0.27940 0.28461 0.29783 0.30855 0.31552 0.31986 0.32622 0.33526 0.33917 0.36118 0.36330 0.36541 0.37204 0.37745 0.38869 0.39642 0.40861 0.41263 0.41900 0.42860 0.43371 0.43954 0.45947 0.46136 0.47883 0.51844 0.52723 0.54358 0.56244 0.57583 0.59404 0.60896 0.62359 0.62942 0.63804 0.66822 0.67831 0.68791 0.70291 0.72920 0.73540 0.74147 0.76029 0.79593 0.82534 0.83858 0.88603 0.91215 0.92788 0.93915 0.94408 0.96578 0.98528 1.00169 1.03560 1.05329 1.06417 1.07656 1.10664 1.11999 1.14998 1.17738 1.21747 1.23706 1.27418 1.29915 1.39398 1.43789 1.46980 1.54291 5.89392 5.90136 5.91718 8.63926 22.27811 22.46267 22.47615 22.53490 22.57771 22.58079 22.58426 22.66509 22.68959 22.74781 22.77893 31.52145 31.58386 217.51035 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 Cl N N C C C C C C C C C C C H H H H H H H H H H H -0.061640 -0.353626 -0.075014 0.412643 -0.046769 0.119330 -0.308728 -0.285482 -0.308847 -0.391701 -0.325400 -0.262061 -0.222148 -0.615993 0.216310 0.239176 0.237744 0.319838 0.224617 0.228849 0.258535 0.226785 0.268148 0.278224 0.227210 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 Cl N N C C C C C C C C C C C -0.061640 -0.033787 -0.075014 0.412643 -0.046769 0.119330 -0.070984 0.170004 -0.084229 -0.162852 -0.066865 -0.035276 0.005062 -0.069621 0.00000 3.02887012e-01 1.44380856e+00 2.38972865e-01 2.41401875e+02 1.55278355e+01 1.45233274e+02 1.65645718e+00 -6.19640248e-01 6.72198275e+01 -7.2428 0.0020 0.0025 0.0027 3.2301 7.8594 26.3267 51.3396 78.8385 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 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 26.0805 51.2979 78.8262 122.5202 151.1795 174.2371 250.1217 294.0642 314.8888 368.1779 398.7229 452.5095 469.8676 518.1869 533.3375 561.3221 587.2334 611.7542 613.1351 683.1769 736.7083 750.7981 761.5415 787.8665 817.7041 843.1854 875.8660 902.0212 936.7515 951.2336 970.9853 981.4247 989.3037 1016.8473 1036.8148 1109.2982 1138.8140 1153.4515 1166.2220 1186.4307 1227.7830 1237.2640 1254.6225 1286.7016 1301.3305 1341.6113 1346.9323 1385.2978 1408.7531 1417.3135 1442.0799 1443.6766 1470.5924 1502.0720 1517.6833 1552.4124 1611.0972 1627.2995 2936.6047 2986.7594 3067.3721 3116.8843 3127.5256 3132.4423 3153.2631 3154.3805 3163.8376 3168.6184 3520.2214 6.3113 5.1816 5.2874 4.0553 5.8371 4.1324 2.3826 5.2024 3.9018 4.4553 3.3591 3.5197 2.7903 6.9080 2.4620 4.8323 2.1281 4.2192 3.2515 2.6342 3.1525 5.7418 1.3967 3.4415 1.5329 2.5497 1.6398 3.8549 2.9328 1.3401 1.4059 1.8378 1.3231 2.1555 1.7334 1.9297 2.1209 1.2171 1.0957 1.3267 1.3487 1.8645 1.6351 1.6740 1.2544 2.2357 2.3491 2.1357 5.2719 2.3034 1.1134 2.1411 1.0886 2.7341 3.9283 6.0300 6.2507 6.8930 1.0613 1.0981 1.0576 1.0874 1.0889 1.0886 1.1116 1.0948 1.0959 1.0991 1.0759 0.0025 0.0080 0.0194 0.0359 0.0786 0.0739 0.0878 0.2651 0.2279 0.3558 0.3146 0.4246 0.3630 1.0929 0.4126 0.8971 0.4324 0.9303 0.7202 0.7244 1.0081 1.9070 0.4773 1.2586 0.6039 1.0680 0.7412 1.8480 1.5163 0.7144 0.7810 1.0429 0.7629 1.3131 1.0979 1.3990 1.6206 0.9541 0.8780 1.1003 1.1979 1.6817 1.5164 1.6329 1.2516 2.3710 2.5110 2.4148 6.1643 2.7262 1.3642 2.6292 1.3871 3.6346 5.3311 8.5621 9.5592 10.7545 5.3922 5.7715 5.8627 6.2244 6.2756 6.2932 6.5119 6.4182 6.4632 6.5016 7.8556 0.2541 2.8207 4.4495 0.5737 2.2738 3.1642 1.9768 0.6084 2.2375 6.8207 0.1898 1.8761 21.4921 0.2160 14.0098 18.4559 58.1047 28.8663 32.3474 15.2948 13.6071 1.4319 38.8935 7.2520 92.4333 0.4138 0.3743 3.3153 6.1378 0.8096 5.0145 39.3452 0.2044 7.8442 1.2972 4.9596 12.4819 5.0574 4.5693 10.4345 42.2583 11.2559 8.5269 5.7734 19.9511 48.6083 50.8371 14.5221 1.3908 125.4571 13.7155 6.3524 63.0663 36.6916 267.6409 82.1108 303.5943 121.7240 86.0619 20.3338 24.8852 6.3271 9.3812 13.9884 12.9698 29.0995 27.7738 20.6636 70.7431 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.03 0.20 0.00 -0.01 -0.27 0.00 0.00 -0.21 -0.03 0.01 0.08 -0.01 0.00 -0.09 -0.01 0.00 -0.17 -0.03 0.02 0.10 0.01 -0.01 -0.19 -0.03 0.01 -0.03 -0.03 0.02 0.22 0.00 -0.01 -0.13 -0.02 0.01 0.18 -0.01 0.00 0.01 -0.05 0.03 0.02 -0.07 0.02 -0.28 0.15 -0.08 -0.19 -0.04 0.03 0.21 -0.01 -0.01 -0.32 -0.03 0.02 -0.02 -0.04 0.03 0.35 0.01 -0.02 -0.26 -0.03 0.01 0.29 -0.04 0.03 0.07 -0.19 0.11 0.03 0.00 -0.01 -0.02 0.16 0.14 -0.07 -0.02 -0.11 -0.07 -0.05 -0.06 -0.04 -0.01 0.00 -0.05 -0.05 -0.02 -0.02 -0.02 -0.09 -0.08 0.03 -0.04 -0.12 -0.03 -0.07 0.16 0.02 -0.08 -0.13 0.00 0.05 0.00 -0.09 0.02 0.06 -0.04 0.09 0.09 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