Gaussian 09 GINC-KIMIK2131 CBGUSER 000036730 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 227.62419999999992 0 1 AuxInfo=1/0/N:17,15,14,11,9,10,13,8,16,7,6,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s1s4;s5;s6;s7;s12s13;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32247.inp" -scrdir="/scratch/" chk=000036730.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000036730 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 R29 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 17 12 3 4 5 6 7 8 12 9 13 10 14 11 15 10 18 11 19 20 21 16 16 22 17 23 17 24 25 26 1.7349 1.417 1.4144 1.4143 1.4143 1.4144 1.4014 1.4026 1.4014 1.4025 1.4013 1.4026 1.4014 1.4024 1.3963 1.0867 1.3963 1.0882 1.0883 1.0881 1.3938 1.3939 1.088 1.3938 1.0879 1.3939 1.088 1.0874 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 2 2 6 2 2 8 2 2 9 3 3 10 3 3 11 4 4 10 5 5 11 6 6 8 7 7 9 1 1 4 5 5 16 6 6 17 7 7 17 12 12 13 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 6 7 7 8 12 12 9 13 13 10 14 14 11 15 15 10 18 18 11 19 19 8 20 20 9 21 21 4 16 16 16 22 22 17 23 23 17 24 24 13 25 25 15 26 26 119.9786 119.9938 120.0276 119.9938 119.9786 120.0276 119.2272 119.301 121.4718 119.2253 119.3057 121.469 119.2283 119.3048 121.4669 119.2311 119.304 121.4649 120.7882 122.187 117.0248 120.7869 120.5314 118.6817 120.7839 120.5076 118.7085 120.7843 120.5344 118.6813 123.1635 116.2547 120.5817 120.5812 120.5863 118.8326 120.579 120.5987 118.8223 120.5815 120.6051 118.8134 120.2028 121.0336 118.7636 120.2031 119.8965 119.9004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 12 12 2 2 8 8 2 2 13 13 2 2 9 9 3 3 14 14 3 3 10 10 3 3 15 15 3 3 11 11 4 4 18 18 5 5 19 19 1 1 4 4 5 5 22 22 6 6 23 23 7 7 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 7 6 7 8 12 8 12 9 13 9 13 10 14 10 14 11 15 11 15 10 18 10 18 1 16 1 16 11 19 11 19 16 22 16 22 8 20 8 20 17 23 17 23 9 21 9 21 17 24 17 24 6 20 6 20 7 21 7 21 13 25 13 25 12 25 12 25 15 26 15 26 14 26 14 26 0.0 180.0 180.0 0.0 -0.0047 -179.9953 179.9953 0.0047 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0095 179.9997 179.9999 -0.0099 -179.9917 -0.0095 0.0179 -179.9999 0.0 180.0 180.0 0.0 0.0 179.9939 180.0 -0.0061 0.0048 180.0 -179.9952 0.0 0.0 179.9939 180.0 -0.0061 0.0 180.0 180.0 0.0 0.0 179.9939 180.0 -0.0061 -0.0096 179.995 179.9996 0.0043 0.0 180.0 180.0 0.0 179.993 -0.018 0.0096 179.9986 -0.0048 -179.994 -179.9987 0.012 0.0 180.0 -179.994 0.006 0.0 180.0 -179.994 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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= 7750 NPrTT= 39723 LenC2= 7109 LenP2D= 24413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.98D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01904 0.01925 0.01963 0.01994 0.02000 0.02006 0.02015 0.02052 0.02054 0.02085 0.02093 0.02094 0.02095 0.02104 0.02105 0.02112 0.02113 0.02115 0.02116 0.02141 0.02142 0.02170 0.02170 0.12767 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16067 0.19887 0.22144 0.22393 0.22669 0.22808 0.23531 0.24577 0.24669 0.24875 0.25007 0.25316 0.27616 0.33690 0.35016 0.35022 0.35034 0.35047 0.35054 0.35074 0.35136 0.35204 0.35250 0.36857 0.38964 0.40955 0.41520 0.42741 0.43115 0.44062 0.44321 0.44619 0.44749 0.45155 0.45274 0.45530 0.45703 0.45868 0.46436 0.46449 0.49030 RFO step: Lambda=-4.59677989D-06. 1 2 0.00042099 0.00000038 0.00000029 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.45302 2.71799 2.73604 2.72867 2.72642 2.72947 2.73465 2.68583 2.73489 2.68367 2.73404 2.68577 2.73560 2.68615 2.61227 2.06740 2.61243 2.07173 2.07196 2.07176 2.65868 2.66234 2.07062 2.66630 2.07158 2.66641 2.07174 2.06687 2.07007 2.08991 2.09058 2.10269 2.09939 2.09582 2.08798 2.07485 2.04708 2.16125 2.07685 2.07870 2.12763 2.06932 2.08264 2.13122 2.07454 2.08025 2.12839 2.11223 2.06497 2.10599 2.11511 2.06453 2.10355 2.12067 2.06546 2.09705 2.11348 2.06615 2.10356 2.09136 2.05046 2.14137 2.11047 2.08659 2.08613 2.10556 2.08001 2.09761 2.10715 2.07878 2.09726 2.08605 2.09012 2.10701 2.10278 2.09052 2.08988 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 -3.14159 0.00001 -3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14158 0.00000 3.14158 3.14158 -0.00002 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 0.00074 -0.00008 -0.00008 -0.00039 -0.00029 -0.00034 -0.00040 -0.00056 -0.00019 -0.00003 -0.00029 -0.00008 -0.00027 -0.00009 0.00025 -0.00005 0.00021 -0.00007 -0.00008 -0.00008 -0.00009 0.00015 -0.00007 -0.00003 -0.00005 0.00000 -0.00006 -0.00012 -0.00008 -0.00003 0.00002 0.00000 -0.00008 0.00000 0.00008 0.00013 -0.00009 -0.00004 0.00004 0.00013 -0.00017 0.00016 0.00002 -0.00018 0.00008 0.00002 -0.00009 -0.00012 0.00017 -0.00005 -0.00006 0.00009 -0.00003 -0.00006 0.00007 -0.00002 -0.00009 0.00011 -0.00003 0.00009 -0.00041 0.00032 -0.00012 0.00011 0.00001 -0.00003 0.00013 -0.00010 -0.00002 0.00012 -0.00011 -0.00024 0.00021 0.00003 -0.00007 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00223 -0.00008 0.00000 -0.00022 -0.00027 -0.00025 0.00027 -0.00056 0.00034 -0.00028 0.00031 -0.00025 0.00031 -0.00023 -0.00046 -0.00004 -0.00040 -0.00001 0.00001 0.00000 -0.00041 0.00006 -0.00003 -0.00012 -0.00006 -0.00013 -0.00005 -0.00015 -0.00005 -0.00005 0.00001 0.00004 0.00004 0.00010 -0.00013 0.00006 -0.00067 0.00061 -0.00005 0.00027 -0.00021 -0.00001 0.00013 -0.00012 -0.00006 0.00013 -0.00008 -0.00012 -0.00094 0.00106 0.00003 -0.00067 0.00064 0.00008 -0.00063 0.00055 -0.00002 -0.00063 0.00065 -0.00049 -0.00056 0.00105 -0.00010 -0.00008 0.00018 -0.00003 -0.00012 0.00015 -0.00004 -0.00010 0.00014 -0.00059 0.00000 0.00059 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00147 -0.00021 -0.00021 -0.00081 -0.00056 -0.00070 -0.00095 -0.00099 -0.00048 0.00018 -0.00072 0.00000 -0.00067 -0.00004 0.00085 -0.00009 0.00072 -0.00018 -0.00021 -0.00021 0.00009 0.00039 -0.00015 0.00011 -0.00009 0.00017 -0.00012 -0.00025 -0.00016 -0.00009 0.00009 0.00000 -0.00034 -0.00007 0.00041 0.00053 -0.00024 -0.00029 0.00013 0.00038 -0.00051 0.00059 -0.00008 -0.00051 0.00030 -0.00011 -0.00018 -0.00045 0.00139 -0.00095 -0.00015 0.00075 -0.00060 -0.00024 0.00070 -0.00046 -0.00030 0.00090 -0.00061 0.00053 -0.00132 0.00080 -0.00028 0.00052 -0.00024 -0.00007 0.00080 -0.00073 0.00000 0.00075 -0.00075 -0.00066 0.00102 -0.00037 -0.00014 0.00004 0.00011 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00369 -0.00029 -0.00022 -0.00103 -0.00083 -0.00095 -0.00068 -0.00155 -0.00014 -0.00010 -0.00041 -0.00025 -0.00036 -0.00027 0.00039 -0.00013 0.00032 -0.00018 -0.00020 -0.00021 -0.00032 0.00046 -0.00018 -0.00002 -0.00015 0.00004 -0.00017 -0.00040 -0.00021 -0.00014 0.00009 0.00004 -0.00031 0.00003 0.00028 0.00059 -0.00091 0.00032 0.00008 0.00064 -0.00072 0.00058 0.00005 -0.00063 0.00024 0.00002 -0.00026 -0.00056 0.00045 0.00011 -0.00013 0.00008 0.00005 -0.00016 0.00007 0.00009 -0.00032 0.00027 0.00004 0.00004 -0.00188 0.00185 -0.00038 0.00044 -0.00006 -0.00010 0.00068 -0.00058 -0.00005 0.00065 -0.00060 -0.00124 0.00102 0.00022 -0.00020 0.00007 0.00013 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 3.45672 2.71770 2.73582 2.72764 2.72559 2.72852 2.73397 2.68428 2.73475 2.68358 2.73363 2.68552 2.73525 2.68588 2.61266 2.06728 2.61275 2.07154 2.07176 2.07155 2.65837 2.66280 2.07044 2.66628 2.07143 2.66645 2.07157 2.06647 2.06986 2.08977 2.09067 2.10274 2.09908 2.09585 2.08826 2.07543 2.04618 2.16157 2.07693 2.07935 2.12691 2.06991 2.08269 2.13059 2.07478 2.08027 2.12813 2.11166 2.06542 2.10610 2.11498 2.06461 2.10360 2.12052 2.06553 2.09714 2.11316 2.06642 2.10360 2.09140 2.04857 2.14322 2.11008 2.08703 2.08607 2.10547 2.08069 2.09703 2.10710 2.07943 2.09665 2.08481 2.09114 2.10723 2.10258 2.09059 2.09001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000743 0.000128 0.002988 0.000421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.384363e-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 R27 R28 R29 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 17 12 3 4 5 6 7 8 12 9 13 10 14 11 15 10 18 11 19 20 21 16 16 22 17 23 17 24 25 26 1.8273 1.4383 1.4478 1.444 1.4428 1.4444 1.4471 1.4213 1.4472 1.4201 1.4468 1.4212 1.4476 1.4215 1.3824 1.094 1.3824 1.0963 1.0964 1.0963 1.4069 1.4089 1.0957 1.4109 1.0962 1.411 1.0963 1.0937 1.0954 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 2 2 6 2 2 8 2 2 9 3 3 10 3 3 11 4 4 10 5 5 11 6 6 8 7 7 9 1 1 4 5 5 16 6 6 17 7 7 17 12 12 13 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 5 6 7 7 8 12 12 9 13 13 10 14 14 11 15 15 10 18 18 11 19 19 8 20 20 9 21 21 4 16 16 16 22 22 17 23 23 17 24 24 13 25 25 15 26 26 119.7431 119.7813 120.4755 120.2859 120.0815 119.6326 118.8801 117.2892 123.8307 118.9948 119.1009 121.9043 118.5635 119.3268 122.1098 118.8623 119.1897 121.948 121.0217 118.3141 120.6642 121.1867 118.289 120.5243 121.5057 118.3424 120.1519 121.0934 118.3815 120.5251 119.8259 117.4826 122.6915 120.9208 119.5527 119.5266 120.6398 119.1757 120.1845 120.7307 119.1054 120.1639 119.5221 119.7553 120.7226 120.4804 119.7781 119.7414 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 12 12 2 2 8 8 2 2 13 13 2 2 9 9 3 3 14 14 3 3 10 10 3 3 15 15 3 3 11 11 4 4 18 18 5 5 19 19 1 1 4 4 5 5 22 22 6 6 23 23 7 7 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 6 7 6 7 8 12 8 12 9 13 9 13 10 14 10 14 11 15 11 15 10 18 10 18 1 16 1 16 11 19 11 19 16 22 16 22 8 20 8 20 17 23 17 23 9 21 9 21 17 24 17 24 6 20 6 20 7 21 7 21 13 25 13 25 12 25 12 25 15 26 15 26 14 26 14 -0.0003 -180.0 -180.0001 0.0002 0.0005 180.0 -179.9997 -0.0002 -0.0002 -179.9999 -180.0 0.0003 0.0 180.0001 179.9997 -0.0002 -0.0002 179.9998 180.0001 0.0 -0.0004 180.0 -179.9999 0.0005 180.0 -0.0001 -0.0005 -180.0006 0.0001 180.0004 179.9998 0.0001 -0.0001 -179.9998 -179.9999 0.0005 0.0001 -180.0 180.0 -0.0001 0.0002 -179.9996 -179.9997 0.0006 0.0001 -180.0002 -179.9998 -0.0001 0.0001 -179.9995 -180.0 0.0004 0.0001 180.0002 -180.0003 -0.0002 0.0 180.0002 -180.0003 -0.0001 -179.9999 0.0006 0.0002 -179.9993 -0.0001 179.9994 179.9995 -0.001 -0.0001 179.9999 179.9997 -0.0004 0.0 180.0 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.62419999999992 AuxInfo=1/0/N:17,15,14,11,9,10,13,8,16,7,6,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s1s4;s5;s6;s7;s12s13;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.059334 0.000000 5.215541 1.417020 0.000000 2.763923 1.414418 2.451833 0.000000 4.541006 1.414311 2.451928 2.450092 0.000000 5.391069 2.451928 1.414311 2.830794 3.743863 0.000000 6.484206 2.451833 1.414418 3.743819 2.830794 2.450092 0.000000 3.093954 2.429037 2.806745 1.401410 3.723744 2.432295 4.221162 0.000000 5.942333 2.428911 2.806917 3.723737 1.401397 4.221228 2.432343 4.857903 0.000000 4.487770 2.806947 2.428888 2.432417 4.221257 1.401328 3.723696 1.396258 5.054592 0.000000 6.773383 2.806814 2.429059 4.221230 2.432390 3.723747 1.401379 5.054565 1.396258 4.857903 0.000000 1.734899 2.430952 3.727612 1.402568 2.808578 4.233296 4.882780 2.446122 4.209877 3.721912 5.058859 0.000000 3.976750 2.430833 3.727598 2.808576 1.402469 4.882755 4.233197 4.209887 2.445991 5.058857 3.721777 2.416663 0.000000 6.757431 3.727683 2.430906 4.233294 4.882829 1.402567 2.808605 3.721777 5.058857 2.445991 4.209887 5.635730 6.131959 0.000000 7.646298 3.727523 2.430886 4.882714 4.233176 2.808583 1.402447 5.058745 3.721690 4.209814 2.445908 6.131909 5.635513 2.416716 0.000000 2.663043 2.804089 4.221108 2.428774 2.428794 5.077983 5.077976 3.717699 3.717708 4.861119 4.861112 1.393774 1.393904 6.444755 6.444641 0.000000 7.762796 4.221108 2.804089 5.077976 5.077983 2.428794 2.428774 4.861016 4.861046 3.717620 3.717640 6.444745 6.444664 1.393836 1.393899 7.025197 0.000000 2.698028 3.431309 3.892379 2.183458 4.627481 3.393406 5.306706 1.086744 5.846870 2.123550 6.124884 2.726610 4.883972 4.568171 6.106267 4.114061 5.802734 0.000000 6.555006 3.422084 3.894905 4.612819 2.167394 5.309202 3.406900 5.836020 1.088220 6.121052 2.142952 4.861895 2.698808 6.115059 4.586753 4.086995 5.818087 6.780740 0.000000 5.058680 3.894982 3.421938 3.407188 5.309280 2.167113 4.612563 2.143275 6.120999 1.088259 5.835853 4.587279 6.115209 2.698364 4.861523 5.818410 4.086487 2.412835 7.193994 0.000000 7.838351 3.894709 3.422154 5.309113 3.406851 4.612759 2.167333 6.120933 2.142873 5.835930 1.088128 6.114968 4.586757 4.861857 2.698709 5.818069 4.086892 7.196906 2.440775 6.767006 0.000000 4.804313 3.423772 4.616162 3.896354 2.168745 5.859351 4.884026 5.297730 2.700075 6.124688 4.090981 3.393910 1.087984 7.045886 6.269577 2.142287 7.219037 5.953050 2.495111 7.188964 4.768352 0.000000 7.185101 4.616260 3.423801 4.884220 5.859403 2.168859 3.896253 4.091148 6.124609 2.700250 5.297599 6.269912 7.045904 1.087857 3.393786 7.219196 2.142010 4.744664 7.188739 2.494853 5.929934 8.003468 0.000000 8.618756 4.616237 3.423957 5.859439 4.884247 3.896350 2.168920 6.124637 4.091186 5.297645 2.700284 7.045999 6.269832 3.393826 1.087978 7.219237 2.142070 7.180873 4.768648 5.929682 2.495361 6.765222 4.276199 0.000000 2.792487 3.891367 5.308372 3.419722 3.404258 6.143034 6.134425 4.607443 4.584663 5.837276 5.819301 2.165147 2.141088 7.518955 7.511909 1.087433 8.112445 4.827084 4.767021 6.743518 6.721474 2.441856 8.269518 8.258404 0.000000 8.791763 5.307472 3.890453 6.137852 6.137857 3.411141 3.411125 5.827376 5.827403 4.595198 4.595216 7.514606 7.514522 2.152310 2.152408 8.111561 1.086364 6.713676 6.731550 4.781083 4.781544 8.262917 2.459794 2.459832 9.198806 0.000000 0.8714222 0.3513094 0.2503728 -9.91622 -9.91552 -9.91512 -9.91390 -9.91099 -9.90821 -9.90804 -9.90760 -9.90735 -9.90699 -9.90640 -9.90611 -9.19113 -7.01636 -7.00316 -7.00247 -0.84245 -0.81837 -0.78178 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1.421281 2.831869 4.304462 4.947516 2.530681 4.278934 3.781779 5.120269 0.000000 4.095697 2.469093 3.783263 2.868950 1.420139 4.967745 4.299519 4.315625 2.506741 5.145637 3.767378 2.432632 0.000000 6.871104 3.789415 2.471874 4.305392 4.965165 1.421250 2.853070 3.772197 5.139660 2.509806 4.300513 5.725285 6.229791 0.000000 7.785263 3.788010 2.471707 4.967906 4.300813 2.851000 1.421450 5.141172 3.768508 4.297531 2.508745 6.214074 5.720782 2.449773 0.000000 2.773272 2.846840 4.285114 2.481834 2.461269 5.169856 5.157982 3.822950 3.795009 4.944734 4.926569 1.406915 1.408850 6.552382 6.542883 0.000000 7.892428 4.285605 2.847310 5.160310 5.156474 2.460624 2.461965 4.929306 4.926459 3.796733 3.797213 6.535000 6.540047 1.410943 1.411005 7.132395 0.000000 2.688818 3.475743 3.954306 2.189257 4.694602 3.463986 5.398645 1.094023 5.953395 2.156475 6.234101 2.765868 4.946374 4.663513 6.210823 4.168251 5.907958 0.000000 6.698106 3.475197 3.956091 4.696750 2.190952 5.398801 3.462530 5.954423 1.096310 6.229616 2.156980 4.905352 2.727948 6.211834 4.662602 4.131646 5.907774 6.872677 0.000000 5.134471 3.956375 3.470294 3.459002 5.400323 2.191241 4.682298 2.153066 6.229656 1.096434 5.944940 4.679241 6.218187 2.733222 4.926693 5.926970 4.138210 2.491056 7.304422 0.000000 8.000611 3.960380 3.475345 5.408225 3.462995 4.683806 2.192335 6.235318 2.157004 5.944015 1.096329 6.192005 4.660775 4.927858 2.731611 5.906763 4.137010 7.308279 2.496100 6.862659 0.000000 4.942500 3.463564 4.669047 3.964633 2.180000 5.943665 4.940164 5.411350 2.739329 6.216491 4.115876 3.423896 1.095725 7.140164 6.344831 2.169571 7.307108 6.025259 2.501877 7.296285 4.826785 0.000000 7.273880 4.671910 3.463250 4.940693 5.940175 2.177317 3.949297 4.114793 6.210461 2.737863 5.396739 6.350692 7.139620 1.096231 3.442670 7.319202 2.178949 4.823613 7.290006 2.502685 6.007543 8.096181 0.000000 8.757334 4.670186 3.463272 5.942749 4.936090 3.947314 2.176801 6.211923 4.110608 5.393839 2.734135 7.119828 6.339089 3.442601 1.096318 7.304456 2.178857 7.288993 4.821933 6.006722 2.497932 6.820608 4.347311 0.000000 2.872572 3.940490 5.378783 3.462387 3.454719 6.234192 6.227399 4.697759 4.684354 5.910014 5.902210 2.168660 2.180730 7.627601 7.621912 1.093742 8.226083 4.858315 4.838627 6.841562 6.833126 2.507661 8.366821 8.357974 0.000000 8.928182 5.381038 3.942742 6.228670 6.224547 3.450112 3.450877 5.900802 5.897245 4.680605 4.679488 7.614755 7.618343 2.173925 2.173585 8.227820 1.095433 6.829239 6.828203 4.837536 4.834129 8.358587 2.506153 2.505309 9.321513 0.000000 0.8322579 0.3400887 0.2414316 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= 191 191 191 191 191 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 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= 7750 NPrTT= 39723 LenC2= 7096 LenP2D= 24216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.00D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1074.01706278706 -1074.08444127725 -0.067378490193 -1074.18110457002 -0.096663292763 -1073.76911156693 0.411993003087 -1074.23256873804 -0.463457171106 -1074.27167554993 -0.039106811891 -1074.27405372743 -0.002378177506 -1074.27421214233 -0.000158414899 -1074.27426502431 -0.000052881975 -1074.27426944209 -0.000004417783 -1074.27406902670 0.000200415386 -1074.27406916111 -0.000000134405 -1074.27406902794 0.000000133170 -1074.27406928195 -0.000000254014 -1074.27406930375 -0.000000021801 -1074.27406930472 -0.000000000968 -1074.27406930484 -0.000000000122 -1074.27406930484 0.000000000001 -1074.27406930 18 1.071002921053e+03 -4.876056179236e+03 1.552536616594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 4160749568 MDV= 3974242504 LenX= 3974242504 LenY= 3974203647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.98805148e-01 3.88643204e-01 2.07878355e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025225364 -0.030945857 -0.000003197 0.005713846 0.000555688 0.000001352 -0.009359356 0.000695272 0.000000086 -0.014658333 -0.004311840 -0.000022458 -0.013047236 0.001542766 0.000000094 0.015664246 -0.000620441 0.000002351 0.013149832 -0.005642286 0.000000539 0.028545061 -0.035282774 0.000019089 0.035949759 0.018034634 0.000001094 -0.035214230 -0.015466661 -0.000009995 -0.024409065 0.032458536 -0.000000615 0.007832642 0.027526276 0.000022708 -0.008285063 0.004784763 0.000008423 0.009920675 -0.008487776 0.000008755 0.012870339 0.003044347 -0.000007797 -0.007315969 0.009746621 -0.000019366 0.008503641 -0.001913606 -0.000000142 -0.007392189 0.000065894 -0.000002970 -0.003838063 0.004255489 -0.000000085 0.003566127 -0.004188185 -0.000000264 0.005352236 0.002147584 -0.000000007 0.000299937 0.005321716 -0.000003819 -0.001036935 -0.006211698 -0.000004092 0.001674494 0.006004858 0.000004220 -0.005219486 -0.001753477 0.000006203 0.005958451 -0.001359842 -0.000000104 0.035949759 0.011974111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.29079726610 -1074.29086632250 -0.000069056400 -1074.29085784790 0.000008474603 -1074.29087040120 -0.000012553302 -1074.29087070814 -0.000000306941 -1074.29087090794 -0.000000199791 -1074.29087091475 -0.000000006818 -1074.29087091599 -0.000000001232 -1074.29087091616 -0.000000000176 -1074.29087091619 -0.000000000024 -1074.29087091621 -0.000000000022 -1074.29087092 11 1.069792998103e+03 -4.832157797893e+03 1.531293711173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 4160749568 MDV= 3974242504 LenX= 3974242504 LenY= 3974203647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705838 -9.969753 -9.934335 -9.930357 -9.927737 -9.925903 -9.925644 -9.925361 -9.923209 -9.919870 -9.916316 -9.916012 -9.915687 -9.915449 -9.914802 -9.914463 -9.914279 -9.184899 -7.010478 -6.997025 -6.996663 -0.827068 -0.800419 -0.771058 -0.757637 -0.729029 -0.698975 -0.685141 -0.672788 -0.645716 -0.581715 -0.576210 -0.569305 -0.555306 -0.501239 -0.478225 -0.470671 -0.464943 -0.447267 -0.428124 -0.403441 -0.401280 -0.397724 -0.382281 -0.380277 -0.363675 -0.360620 -0.358329 -0.342974 -0.337902 -0.335396 -0.317152 -0.300831 -0.296302 -0.292242 -0.270717 -0.269349 -0.248246 -0.237654 -0.220716 -0.187478 -0.093894 -0.065097 -0.047921 -0.026288 -0.016351 0.002974 0.050740 0.081952 0.099716 0.102435 0.109056 0.113137 0.120859 0.124859 0.138332 0.155710 0.159880 0.162688 0.173057 0.178379 0.196861 0.206347 0.211923 0.217517 0.223689 0.239959 0.244464 0.249641 0.254778 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15.953135 15.952029 15.953219 15.953084 15.951982 15.953300 15.954319 15.954210 15.953727 15.953859 15.954306 15.955290 15.954091 15.954396 15.954475 21.398097 20.479286 20.497399 20.497301 1.589160 1.894102 1.768026 1.793538 1.682351 1.777303 1.698946 1.699804 1.793308 1.527559 1.535226 1.556717 1.475860 1.561922 1.217283 1.487124 1.290754 1.391317 1.365436 1.409484 1.386567 1.440790 1.461694 0.915254 1.509520 1.453012 1.409827 1.095443 1.402524 1.537753 1.056438 1.612378 1.469501 1.585490 2.356316 1.236600 1.480666 1.210783 1.255052 1.356214 1.449840 1.450176 1.413280 1.504796 2.712868 1.584698 1.581673 1.735836 1.199244 1.193755 1.204058 1.244819 1.230742 1.186248 1.215445 1.228173 1.924935 1.377918 1.356633 1.319708 1.347748 1.192780 1.181666 1.659922 0.991625 1.053004 1.104762 1.268139 1.348587 1.406415 1.361960 1.298940 1.662646 1.341877 1.506538 1.878654 1.956737 2.015688 2.066575 1.824117 1.404431 1.735068 1.698972 1.545605 1.910704 1.891683 1.723228 1.464734 1.737381 2.009481 2.337504 1.991214 1.493144 2.360433 1.514081 2.161502 1.474661 2.285113 1.935214 1.520194 1.849415 1.904809 1.548127 2.393221 2.604271 1.555973 2.422400 1.621686 2.334333 2.559930 2.912663 2.811989 2.684198 2.491019 1.583294 2.618717 3.480741 2.695660 3.055058 2.720026 3.141985 2.346202 2.171115 2.247481 2.166387 2.431864 2.415764 2.355457 2.913828 2.854237 2.890012 3.005361 2.915617 3.006007 2.873417 2.845469 2.913468 2.953518 2.937123 2.913275 2.861653 2.851198 2.674708 3.340874 2.912474 2.806550 2.998748 2.944886 3.271813 2.998545 2.885478 2.849990 2.894039 2.917618 16.518565 16.578337 16.512471 34.886024 57.413089 57.407354 57.405347 57.403768 57.406838 57.402458 57.407122 57.412535 57.399578 57.415216 57.403996 57.396455 57.398119 57.388816 57.384651 57.381781 561.981387 1.069792998103D+03 PT838.700S Thu May 4 21:26:12 2017 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 C C C C C C C C C C C C C C C C H H H H H H H H H 0.004109 0.026231 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-0.81976 0.00005 0.39473 0.80859 0.00000 -0.64865 0.00001 1.32367 -0.88648 0.09038 0.72490 -0.30313 0.05441 0.00000 0.04727 1.61810 -0.14386 -0.14754 -0.04650 0.00001 0.66320 -0.94176 1.75764 -1.05013 0.33466 0.02095 0.14988 -1.03783 -0.81110 -0.09350 0.09133 -0.10515 0.92656 -0.24853 0.04985 0.08242 -0.73219 -1.08364 0.60399 -1.09874 1.35465 2.40096 0.34526 -1.16140 0.94400 -0.25735 -0.04264 1.00087 -0.16011 -0.47321 2.69111 -0.54796 -1.60766 0.00000 0.00895 0.02242 -0.06936 -0.03505 0.10647 0.04756 0.01471 0.00296 0.04407 0.00448 -0.00204 -0.00655 -0.00725 0.01511 -0.02358 0.12932 0.00212 -0.05616 0.06065 -0.01415 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97472 1.00987 1.08915 0.92367 1.79208 1.79316 1.80233 0.22813 0.22800 0.22786 0.78760 0.80152 0.91235 0.75601 0.77865 0.97684 1.17431 0.81365 0.74710 0.51278 0.91784 0.91503 0.78102 -0.05325 -0.04530 0.22027 1.17430 0.81365 0.74672 0.51244 0.91720 0.92020 0.78058 -0.04841 -0.03946 0.21842 1.17432 0.81380 0.75224 0.42610 0.90180 0.92592 0.78997 -0.36859 -0.20131 0.20639 1.17433 0.81382 0.75472 0.43644 0.92639 0.91368 0.77356 -0.10562 -0.38802 0.20633 1.17434 0.81381 0.75548 0.43760 0.92809 0.91432 0.76883 -0.10591 -0.37369 0.20717 1.17434 0.81381 0.75527 0.43784 0.92487 0.91603 0.76886 -0.21836 -0.25328 0.20760 1.17436 0.81398 0.74955 0.56470 0.94604 0.91527 0.75673 0.19513 0.10025 0.24383 1.17437 0.81397 0.74979 0.56861 0.92669 0.93024 0.75886 0.15986 0.15266 0.25018 1.17438 0.81397 0.75099 0.57023 0.92756 0.93225 0.75322 0.15431 0.15022 0.24750 1.17437 0.81398 0.75021 0.56997 0.94124 0.91634 0.75693 0.20166 0.10634 0.24959 1.17447 0.81379 0.73955 0.74410 0.84581 0.85133 0.83622 -0.00879 0.12998 0.26501 1.17437 0.81400 0.75082 0.56666 0.91474 0.93806 0.76261 0.09015 0.21406 0.25236 1.17437 0.81400 0.75113 0.56671 0.91483 0.94037 0.75777 0.08374 0.20803 0.25229 1.17437 0.81400 0.75115 0.56711 0.92137 0.93340 0.75780 0.10420 0.18619 0.25267 1.17437 0.81406 0.75164 0.53305 0.95325 0.89844 0.77002 0.16557 -0.03407 0.23232 1.17440 0.81413 0.75366 0.53515 0.94177 0.91657 0.75118 0.13890 -0.03105 0.24453 0.51186 0.22946 0.51542 0.24383 0.51508 0.24573 0.51526 0.24597 0.51474 0.23867 0.51557 0.23991 0.51559 0.24138 0.51183 0.23339 0.51590 0.25524 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 C C C C C C C C C C C C C C C C H H H H H H H H H -0.049793 0.016553 0.004367 0.579361 0.494367 0.479944 0.473005 -0.459836 -0.485222 -0.474630 -0.480624 -0.391462 -0.477821 -0.463235 -0.462262 -0.258643 -0.239235 0.258677 0.240742 0.239196 0.238764 0.246593 0.244516 0.243029 0.254790 0.228859 0.00000 7.44247598e-01 4.85940387e-01 9.25706715e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8917 1.2351 0.0000 2.2592 -96.7546 -89.8245 -111.1952 -5.9158 0.0000 0.0001 2.5035 9.4336 -11.9371 -5.9158 0.0000 0.0001 129.1555 39.2848 0.0034 35.6561 34.8315 0.0016 23.5199 10.2657 0.0010 0.0002 -3652.7041 -1592.7294 -124.5767 -231.0484 -0.0050 -164.8317 -0.0011 -0.0048 -0.0019 -863.6842 -718.4290 -355.6766 -0.0001 -0.0014 -41.1669 0 -1074.2908709 4.609E-9 3.046E-4 1.8612901,7.0136675,-8.8749576,-4.3982631,-0.0000093,0.0000478 C01 [X(C16H9Cl1)] 0.7442476 0.4859404 0.0000093 @ -0.000637100 -0.000401077 0.000000069 -0.000118265 0.000357853 -0.000000571 0.000382104 -0.000003891 0.000000382 -0.000164550 -0.000275234 0.000000754 0.000236032 -0.000512452 0.000000208 -0.000415934 0.000260354 0.000000161 -0.000409440 -0.000114434 -0.000000187 -0.000660166 0.000417767 -0.000000865 -0.000491831 0.000035985 0.000000152 0.000629295 -0.000010041 -0.000000225 0.000531064 -0.000248291 0.000000259 0.001595288 0.000603021 0.000000102 0.000251910 0.000338952 -0.000000508 -0.000237499 -0.000140038 -0.000000377 -0.000177363 0.000192257 0.000000452 -0.000679126 -0.000330339 0.000000421 0.000175608 -0.000067993 -0.000000083 0.000099069 -0.000032113 0.000000236 0.000089322 -0.000047975 -0.000000207 -0.000082261 0.000057206 0.000000098 -0.000089639 -0.000018928 -0.000000106 -0.000014325 -0.000065682 0.000000378 0.000076627 0.000070740 0.000000291 0.000044808 -0.000135502 -0.000000307 0.000145200 0.000077578 -0.000000508 -0.000078830 -0.000007722 -0.000000019 227.62419999999992 AuxInfo=1/0/N:17,15,14,11,9,10,13,8,16,7,6,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s1s4;s5;s6;s7;s12s13;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000036730 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C16H9Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 227.62419999999992 0 1 AuxInfo=1/0/N:17,15,14,11,9,10,13,8,16,7,6,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s1s4;s5;s6;s7;s12s13;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-391.inp" -scrdir="/scratch/" chk=000036730-Freq.chk nprocshared=8 mem=31GB #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 000036730 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001687 0.000306 0.004261 0.000885 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.008766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.7802283622 196 456 196 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 227.62419999999992 AuxInfo=1/0/N:17,15,14,11,9,10,13,8,16,7,6,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s1s4;s5;s6;s7;s12s13;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.148674 0.000000 5.313970 1.438296 0.000000 2.818208 1.447848 2.496238 0.000000 4.658341 1.443951 2.493347 2.510351 0.000000 5.487674 2.498656 1.442761 2.884221 3.815463 0.000000 6.615734 2.497489 1.444371 3.818684 2.879460 2.495688 0.000000 3.159087 2.492847 2.860389 1.447117 3.820653 2.468688 4.304687 0.000000 6.105573 2.491070 2.859916 3.822521 1.447242 4.302570 2.464498 4.983450 0.000000 4.538913 2.860018 2.484118 2.463117 4.303969 1.446791 3.807417 1.382356 5.163933 0.000000 6.919628 2.864159 2.490058 4.312005 2.465299 3.810433 1.447618 5.170208 1.382437 4.973985 0.000000 1.827261 2.450148 3.771320 1.421280 2.831869 4.304461 4.947516 2.530681 4.278934 3.781779 5.120269 0.000000 4.095697 2.469093 3.783263 2.868949 1.420139 4.967745 4.299518 4.315625 2.506741 5.145637 3.767378 2.432632 0.000000 6.871103 3.789415 2.471874 4.305392 4.965164 1.421250 2.853071 3.772197 5.139659 2.509806 4.300512 5.725284 6.229790 0.000000 7.785263 3.788010 2.471708 4.967906 4.300813 2.851000 1.421451 5.141172 3.768508 4.297531 2.508745 6.214074 5.720783 2.449773 0.000000 2.773272 2.846840 4.285114 2.481834 2.461270 5.169857 5.157982 3.822950 3.795010 4.944734 4.926569 1.406916 1.408850 6.552382 6.542883 0.000000 7.892428 4.285605 2.847310 5.160311 5.156474 2.460625 2.461966 4.929306 4.926458 3.796733 3.797213 6.535000 6.540048 1.410943 1.411005 7.132395 0.000000 2.688818 3.475743 3.954306 2.189258 4.694602 3.463986 5.398645 1.094023 5.953394 2.156475 6.234100 2.765867 4.946373 4.663513 6.210823 4.168250 5.907958 0.000000 6.698106 3.475196 3.956091 4.696749 2.190952 5.398801 3.462529 5.954423 1.096310 6.229616 2.156981 4.905352 2.727949 6.211834 4.662602 4.131646 5.907774 6.872677 0.000000 5.134471 3.956375 3.470293 3.459003 5.400323 2.191241 4.682298 2.153066 6.229655 1.096434 5.944940 4.679240 6.218186 2.733222 4.926693 5.926970 4.138210 2.491057 7.304422 0.000000 8.000611 3.960381 3.475345 5.408226 3.462995 4.683806 2.192335 6.235318 2.157005 5.944016 1.096329 6.192005 4.660776 4.927858 2.731612 5.906763 4.137010 7.308279 2.496100 6.862659 0.000000 4.942500 3.463563 4.669046 3.964632 2.180000 5.943665 4.940163 5.411350 2.739329 6.216491 4.115876 3.423896 1.095725 7.140164 6.344831 2.169571 7.307108 6.025259 2.501877 7.296285 4.826785 0.000000 7.273880 4.671910 3.463251 4.940694 5.940175 2.177317 3.949298 4.114793 6.210461 2.737863 5.396739 6.350692 7.139620 1.096231 3.442671 7.319202 2.178949 4.823613 7.290006 2.502685 6.007543 8.096181 0.000000 8.757333 4.670186 3.463273 5.942750 4.936090 3.947314 2.176801 6.211923 4.110608 5.393839 2.734135 7.119828 6.339089 3.442601 1.096318 7.304457 2.178857 7.288993 4.821933 6.006722 2.497932 6.820608 4.347311 0.000000 2.872572 3.940491 5.378783 3.462386 3.454719 6.234193 6.227398 4.697760 4.684353 5.910014 5.902210 2.168661 2.180730 7.627601 7.621912 1.093741 8.226084 4.858315 4.838627 6.841562 6.833126 2.507661 8.366821 8.357974 0.000000 8.928181 5.381037 3.942742 6.228670 6.224547 3.450112 3.450877 5.900802 5.897245 4.680605 4.679488 7.614755 7.618343 2.173925 2.173585 8.227821 1.095432 6.829239 6.828203 4.837535 4.834129 8.358587 2.506153 2.505309 9.321513 0.000000 C16H9Cl 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 0 227.62419999999992 AuxInfo=1/0/N:17,15,14,11,9,10,13,8,16,7,6,5,4,12,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:26ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s6s8;s7s9;s1s4;s5;s6;s7;s12s13;s14s15;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8322579 0.3400887 0.2414316 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= 7750 NPrTT= 39723 LenC2= 7096 LenP2D= 24216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.00D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1074.07450017365 -1074.13312166012 -0.058621486474 -1074.22425440149 -0.091132741368 -1073.80123718359 0.423017217900 -1074.24381318375 -0.442576000160 -1074.28933069125 -0.045517507507 -1074.29050040074 -0.001169709481 -1074.29058320841 -0.000082807675 -1074.29060701532 -0.000023806906 -1074.29061031260 -0.000003297288 -1074.29077912914 -0.000168816539 -1074.29077924675 -0.000000117607 -1074.29077902201 0.000000224743 -1074.29077939824 -0.000000376230 -1074.29077941165 -0.000000013416 -1074.29077941195 -0.000000000298 -1074.29077941206 -0.000000000105 -1074.29077941208 -0.000000000027 -1074.29077941 18 1.069793845426e+03 -4.832159845045e+03 1.531294991845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329973. IVT= 136914 IEndB= 136914 NGot= 4160749568 MDV= 3974242184 LenX= 3974242184 LenY= 3974203327 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= 19306 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= 4160749108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200942. 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= 19306 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= 1.02D-14 1.23D-09 XBig12= 1.45D+03 3.20D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.02D-14 1.23D-09 XBig12= 2.62D+02 2.79D+00. 78 vectors produced by pass 2 Test12= 1.02D-14 1.23D-09 XBig12= 2.85D+00 2.11D-01. 78 vectors produced by pass 3 Test12= 1.02D-14 1.23D-09 XBig12= 2.68D-03 6.43D-03. 71 vectors produced by pass 4 Test12= 1.02D-14 1.23D-09 XBig12= 7.37D-07 6.69D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.23D-09 XBig12= 7.04D-11 6.89D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.23D-09 XBig12= 1.03D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.049 -15.957 215.782 0.000 0.000 66.525 766.779 -77.577 509.081 0.001 0.000 100.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1211.300S Thu May 4 21:29:07 2017 -100.70583 -9.96974 -9.93432 -9.93034 -9.92772 -9.92589 -9.92563 -9.92534 -9.92319 -9.91985 -9.91630 -9.91599 -9.91567 -9.91543 -9.91478 -9.91445 -9.91426 -9.18489 -7.01047 -6.99701 -6.99665 -0.82705 -0.80041 -0.77105 -0.75763 -0.72901 -0.69897 -0.68513 -0.67278 -0.64571 -0.58170 -0.57620 -0.56930 -0.55529 -0.50123 -0.47821 -0.47066 -0.46493 -0.44726 -0.42811 -0.40343 -0.40127 -0.39772 -0.38228 -0.38026 -0.36367 -0.36061 -0.35832 -0.34296 -0.33790 -0.33539 -0.31714 -0.30082 -0.29629 -0.29223 -0.27072 -0.26934 -0.24824 -0.23765 -0.22072 -0.18747 -0.09389 -0.06508 -0.04791 -0.02627 -0.01633 0.00298 0.05074 0.08196 0.09975 0.10248 0.10909 0.11315 0.12088 0.12488 0.13835 0.15573 0.15989 0.16270 0.17309 0.17840 0.19692 0.20641 0.21197 0.21754 0.22370 0.23999 0.24451 0.24979 0.25490 0.25997 0.27455 0.27962 0.30053 0.31082 0.31492 0.31598 0.31946 0.32099 0.32433 0.33090 0.34461 0.34559 0.35031 0.35136 0.36009 0.36830 0.37323 0.37502 0.37736 0.37800 0.39419 0.39603 0.40745 0.41040 0.41716 0.42696 0.43507 0.43624 0.44728 0.45108 0.45837 0.48678 0.49937 0.50341 0.51013 0.53041 0.54311 0.56340 0.57703 0.58009 0.60652 0.61722 0.62026 0.63951 0.64654 0.64937 0.66024 0.67490 0.69387 0.69800 0.70029 0.72081 0.73007 0.77075 0.81540 0.84788 0.85954 0.87572 0.91871 0.93387 0.94369 0.96182 0.96330 0.98823 0.99214 1.00100 1.00872 1.02012 1.05117 1.11357 1.11752 1.13175 1.18222 1.18664 1.19157 1.20251 1.22196 1.24563 1.27105 1.27743 1.38689 1.41179 1.43413 1.46307 5.87707 5.91238 5.93631 8.85439 22.22213 22.47248 22.50496 22.51089 22.58289 22.59321 22.61190 22.62536 22.68495 22.68727 22.69699 22.74867 22.76678 22.77178 22.77375 22.81256 217.76233 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 C C C C C C C C C C C C C C C C H H H H H H H H H -0.049751 0.016647 0.004363 0.579418 0.494295 0.479929 0.473133 -0.459928 -0.485170 -0.474568 -0.480779 -0.391620 -0.477759 -0.463197 -0.462250 -0.258595 -0.239226 0.258690 0.240723 0.239179 0.238789 0.246580 0.244504 0.243000 0.254766 0.228830 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 17 Cl C C C C C C C C C C C C C C C C -0.049751 0.016647 0.004363 0.579418 0.494295 0.479929 0.473133 -0.201238 -0.244447 -0.235390 -0.241991 -0.391620 -0.231179 -0.218693 -0.219250 -0.003829 -0.010396 0.00000 8.05925791e-01 3.74533034e-01 9.05097750e-06 3.03048714e+02 -1.59567909e+01 2.15782437e+02 4.33140016e-04 1.53432020e-04 6.65250688e+01 -11.8854 -5.7737 -0.0010 0.0017 0.0020 7.7223 73.5507 109.6447 184.3251 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 73.5355 109.6438 184.3249 186.7206 218.1598 263.2608 295.1481 317.9169 396.4473 407.8512 416.6890 466.4349 493.2507 505.4532 511.5613 523.4130 548.8810 567.7405 594.9781 621.6187 686.0709 692.8344 732.1833 745.1251 770.0742 804.7845 808.3291 815.1002 840.9897 851.1943 877.4372 918.1770 953.3715 964.3558 979.6005 989.6674 994.3882 1005.7852 1080.1604 1110.2844 1142.5239 1153.3953 1174.0927 1187.8717 1205.2596 1231.5529 1250.9762 1256.8638 1325.8548 1371.5876 1384.6792 1406.7523 1425.8155 1428.6832 1429.9872 1459.3039 1488.4133 1495.7219 1551.1172 1593.1997 1598.8700 1607.7239 1635.9944 3121.2691 3123.7417 3129.2389 3133.3639 3137.0292 3146.1383 3157.2630 3164.8415 3170.1063 7.4342 4.7236 4.5181 11.9719 3.9097 4.5599 4.4781 12.3141 5.1066 7.7423 3.6349 6.1898 3.6955 5.7087 3.7533 4.8653 3.1120 6.9443 3.8562 7.3291 7.0586 3.6477 2.7332 5.4778 1.2579 1.4312 4.9106 6.2806 2.1510 2.1669 1.7956 1.4525 1.3766 4.4484 1.3483 1.3807 1.3840 7.7990 2.0542 2.2061 1.8359 1.3684 1.3344 1.3156 1.5126 1.8765 1.6841 2.1045 2.9226 3.6314 2.6228 2.6577 4.0609 6.4299 2.1862 4.8899 5.7511 3.6926 5.0601 8.3796 6.2483 6.5163 7.5097 1.0862 1.0861 1.0886 1.0916 1.0896 1.0982 1.0991 1.0957 1.0956 0.0237 0.0335 0.0904 0.2459 0.1096 0.1862 0.2298 0.7333 0.4729 0.7588 0.3719 0.7934 0.5297 0.8593 0.5787 0.7853 0.5524 1.3188 0.8043 1.6686 1.9575 1.0317 0.8633 1.7919 0.4395 0.5461 1.8905 2.4585 0.8963 0.9250 0.8145 0.7215 0.7372 2.4374 0.7623 0.7968 0.8063 4.6483 1.4121 1.6023 1.4120 1.0726 1.0838 1.0937 1.2946 1.6769 1.5528 1.9588 3.0270 4.0250 2.9628 3.0988 4.8641 7.7326 2.6339 6.1354 7.5067 4.8673 7.1729 12.5317 9.4111 9.9237 11.8423 6.2351 6.2439 6.2808 6.3145 6.3175 6.4044 6.4551 6.4662 6.4872 0.0142 0.6695 1.0847 0.4152 11.8566 0.0037 0.1375 3.2225 3.2532 1.6578 0.1464 2.2568 2.2133 1.7888 0.7438 3.8852 1.3525 3.9070 4.1027 8.0176 0.1408 3.6382 27.7828 5.6048 15.7939 2.6449 15.9465 19.6950 0.9293 4.5402 158.4325 0.0047 1.6215 4.1940 2.5305 0.0070 1.0358 29.5798 22.0435 1.0135 17.3728 2.4640 5.6281 12.3522 10.3536 1.5480 6.7842 1.9744 3.6636 15.3998 0.6183 4.3541 2.3966 0.5121 21.5089 10.0682 22.9304 1.6627 2.6248 8.7272 5.0038 8.6143 1.2631 1.2246 0.2023 4.4202 18.0832 4.2415 34.5470 38.7507 11.6711 6.4126 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.26 0.00 0.00 -0.05 0.00 0.00 -0.27 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 0.23 0.00 0.00 -0.33 0.00 0.00 -0.05 0.00 0.00 -0.35 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.02 0.00 0.00 0.36 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.04 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