Gaussian 09 GINC-KIMIK2098 CBGUSER 000144827 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11;s12s13;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6410.inp" -scrdir="/scratch/" chk=000144827.chk nprocshared=8 mem=21GB #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 000144827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 2 3 4 15 3 4 16 5 17 6 18 6 7 8 9 19 10 20 10 11 12 13 21 14 22 14 23 24 1.4861 1.5269 1.5269 1.0721 1.527 1.5269 1.0722 1.5093 1.0793 1.5094 1.0792 1.4093 1.38 1.3798 1.406 1.0859 1.406 1.0859 1.429 1.403 1.403 1.3952 1.0883 1.3953 1.0881 1.3917 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 4 1 3 3 4 1 1 2 2 5 1 1 2 2 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 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 4 15 15 16 4 16 16 5 17 5 17 17 6 18 6 18 18 6 7 7 5 8 8 9 19 19 10 20 20 10 11 11 9 12 12 13 21 21 14 22 22 14 23 23 13 24 24 110.4269 89.5893 130.8414 130.8288 110.415 89.5837 130.835 130.8271 109.109 120.1399 109.1154 120.1367 122.9079 109.1088 120.1455 109.115 120.1384 122.904 104.2419 134.4195 121.3385 104.2283 134.4265 121.3453 118.4268 120.1237 121.4495 118.4282 120.1276 121.4442 120.2306 120.6795 119.0899 120.2306 120.6759 119.0935 120.7633 120.5695 118.6672 120.7527 120.5733 118.674 120.1468 119.8964 119.9569 120.1539 119.8919 119.9542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 15 15 3 3 15 15 4 4 16 16 3 3 16 16 1 1 2 2 17 17 1 1 2 2 18 18 3 3 7 7 3 3 6 6 4 4 5 5 5 5 19 19 6 6 20 20 7 7 11 11 7 7 10 10 8 8 9 9 9 9 21 21 10 10 22 22 11 11 23 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 3 3 3 3 4 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 5 17 5 17 6 18 6 18 5 17 5 17 6 18 6 18 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 9 19 9 19 10 20 10 20 10 11 10 11 9 12 9 12 8 12 8 12 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 0.0029 -44.7097 165.2914 166.1925 16.1935 44.7057 -165.294 -166.19 -16.1897 44.6989 -165.2964 -166.2253 -16.2206 -44.7027 165.2982 166.2174 16.2183 31.0061 -148.95 -30.9917 149.0523 -179.9952 0.0487 -30.9937 148.9614 31.0031 -149.0418 -179.9972 -0.0421 -0.0058 -179.9682 179.9575 -0.005 179.9552 -0.0326 0.005 -179.9828 -179.9538 0.0372 -0.0048 179.9862 0.0044 -179.9956 179.992 -0.0079 0.0141 179.9952 -179.9768 0.0043 -0.0141 -179.9955 179.9859 0.0045 179.9904 0.0011 -0.0096 -179.9989 -179.9857 0.0145 -0.0044 179.9958 0.0146 179.9982 -179.9959 -0.0123 0.0093 -179.9982 -179.9909 0.0017 -0.0143 179.9931 -179.998 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5125 LenP2D= 18144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.54D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00730 0.01306 0.01376 0.01630 0.01637 0.01904 0.01927 0.01958 0.01965 0.02079 0.02095 0.02099 0.02101 0.02164 0.02168 0.02180 0.02187 0.02194 0.02206 0.04697 0.05531 0.08930 0.09248 0.13932 0.15709 0.16000 0.16000 0.16000 0.16004 0.16024 0.16208 0.18789 0.22000 0.22493 0.23171 0.23792 0.23994 0.24539 0.24569 0.25000 0.25975 0.26032 0.29086 0.30786 0.32340 0.35014 0.35038 0.35247 0.35272 0.35286 0.35321 0.36085 0.36229 0.36785 0.36956 0.37142 0.40900 0.41473 0.42144 0.42492 0.44061 0.45862 0.46010 0.46706 0.47762 0.49955 RFO step: Lambda=-3.31711707D-07. 1 2 0.00033879 0.00000023 0.00000044 0.00000036 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 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 2.81969 2.94834 2.94833 2.05436 2.94834 2.94834 2.05436 2.84411 2.06313 2.84411 2.06313 2.73474 2.61503 2.61503 2.73074 2.07180 2.73074 2.07180 2.74543 2.70575 2.70575 2.64457 2.07312 2.64457 2.07312 2.69978 2.07061 2.07061 2.38725 1.57798 2.35013 2.35014 2.38727 1.57798 2.35014 2.35014 1.89598 2.09916 1.89597 2.09916 2.15791 1.89597 2.09915 1.89598 2.09916 2.15791 1.82852 2.33777 2.11690 1.82852 2.33777 2.11690 2.07720 2.12615 2.07983 2.07720 2.12615 2.07983 2.08909 2.12083 2.07327 2.08909 2.12083 2.07327 2.11395 2.07265 2.09659 2.11394 2.07265 2.09659 2.09597 2.09813 2.08908 2.09597 2.09813 2.08908 -0.00001 -0.76504 2.88458 2.27741 -0.35616 0.76506 -2.88457 -2.27739 0.35616 0.76507 -2.88457 -2.27736 0.35618 -0.76505 2.88457 2.27738 -0.35618 0.52892 -2.61267 -0.52899 2.61261 3.14157 -0.00001 -0.52898 2.61265 0.52892 -2.61263 3.14157 0.00002 0.00004 -3.14159 -3.14156 0.00000 3.14158 0.00000 0.00000 -3.14158 3.14155 -0.00004 0.00000 -3.14158 0.00001 -3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -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 0.00004 0.00004 -0.00005 0.00004 0.00004 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00009 -0.00009 -0.00010 0.00003 -0.00010 0.00003 0.00002 -0.00012 -0.00012 -0.00005 0.00001 -0.00005 0.00001 -0.00006 -0.00002 -0.00002 -0.00005 -0.00008 0.00004 0.00004 -0.00005 -0.00008 0.00004 0.00004 0.00006 -0.00008 0.00006 -0.00008 0.00003 0.00006 -0.00008 0.00006 -0.00008 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00003 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 -0.00010 0.00003 0.00003 -0.00004 0.00003 0.00003 -0.00004 0.00018 -0.00006 0.00018 -0.00006 -0.00014 0.00003 0.00003 -0.00006 0.00002 -0.00006 0.00002 0.00006 -0.00006 -0.00006 0.00009 0.00001 0.00009 0.00001 -0.00009 0.00001 0.00001 -0.00098 -0.00015 0.00014 0.00014 -0.00099 -0.00015 0.00014 0.00014 0.00015 -0.00026 0.00015 -0.00026 0.00015 0.00014 -0.00026 0.00015 -0.00026 0.00015 -0.00004 0.00013 -0.00009 -0.00004 0.00013 -0.00009 0.00020 -0.00032 0.00011 0.00020 -0.00031 0.00011 -0.00011 0.00014 -0.00003 -0.00011 0.00014 -0.00003 0.00006 0.00006 -0.00012 0.00006 0.00006 -0.00012 -0.00003 -0.00013 0.00016 -0.00003 -0.00013 0.00016 0.00000 0.00006 -0.00008 0.00127 0.00113 -0.00005 0.00008 -0.00126 -0.00113 -0.00005 0.00008 -0.00127 -0.00114 0.00007 -0.00008 0.00128 0.00114 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -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 0.00029 0.00005 0.00006 -0.00009 0.00006 0.00005 -0.00009 -0.00020 0.00009 -0.00020 0.00009 0.00004 -0.00018 -0.00018 -0.00023 0.00007 -0.00023 0.00007 0.00009 -0.00024 -0.00024 -0.00015 0.00001 -0.00015 0.00001 -0.00009 -0.00006 -0.00006 -0.00040 -0.00001 0.00004 0.00004 -0.00041 -0.00001 0.00004 0.00003 -0.00007 -0.00027 -0.00004 -0.00026 0.00035 -0.00004 -0.00026 -0.00007 -0.00027 0.00035 0.00002 -0.00008 0.00005 0.00002 -0.00008 0.00005 -0.00010 0.00023 -0.00013 -0.00010 0.00023 -0.00013 0.00005 -0.00007 0.00002 0.00005 -0.00007 0.00002 -0.00006 -0.00008 0.00015 -0.00006 -0.00008 0.00015 0.00004 -0.00013 0.00008 0.00004 -0.00013 0.00008 0.00000 -0.00008 -0.00023 0.00058 0.00043 0.00003 0.00023 -0.00063 -0.00043 0.00002 0.00023 -0.00065 -0.00044 -0.00008 -0.00023 0.00059 0.00044 0.00012 0.00007 0.00005 -0.00001 0.00006 0.00000 0.00004 -0.00002 0.00012 0.00005 0.00006 -0.00001 -0.00010 -0.00004 -0.00005 0.00001 0.00006 0.00004 0.00000 -0.00003 0.00007 0.00005 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00019 0.00008 0.00009 -0.00014 0.00009 0.00008 -0.00014 -0.00002 0.00003 -0.00002 0.00002 -0.00010 -0.00015 -0.00015 -0.00029 0.00009 -0.00029 0.00009 0.00015 -0.00030 -0.00030 -0.00006 0.00002 -0.00006 0.00002 -0.00018 -0.00005 -0.00005 -0.00138 -0.00016 0.00018 0.00017 -0.00139 -0.00016 0.00018 0.00017 0.00008 -0.00052 0.00011 -0.00052 0.00051 0.00011 -0.00052 0.00009 -0.00052 0.00051 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 0.00010 -0.00008 -0.00002 0.00010 -0.00008 -0.00002 -0.00006 0.00007 -0.00001 -0.00006 0.00007 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00026 0.00024 0.00001 -0.00026 0.00024 0.00000 -0.00002 -0.00031 0.00185 0.00156 -0.00003 0.00031 -0.00190 -0.00156 -0.00003 0.00031 -0.00192 -0.00158 -0.00001 -0.00031 0.00188 0.00158 0.00011 0.00007 0.00003 -0.00001 0.00005 0.00001 0.00003 -0.00004 0.00011 0.00004 0.00005 -0.00002 -0.00008 -0.00002 -0.00005 0.00001 0.00004 0.00002 0.00000 -0.00003 0.00007 0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 2.81988 2.94842 2.94843 2.05422 2.94843 2.94842 2.05422 2.84409 2.06315 2.84409 2.06315 2.73464 2.61487 2.61487 2.73045 2.07189 2.73045 2.07189 2.74558 2.70545 2.70545 2.64450 2.07314 2.64450 2.07314 2.69960 2.07057 2.07057 2.38587 1.57782 2.35031 2.35032 2.38587 1.57782 2.35031 2.35031 1.89607 2.09863 1.89608 2.09863 2.15842 1.89608 2.09863 1.89607 2.09863 2.15841 1.82850 2.33783 2.11686 1.82850 2.33783 2.11686 2.07730 2.12607 2.07981 2.07730 2.12607 2.07981 2.08902 2.12090 2.07326 2.08902 2.12090 2.07326 2.11394 2.07263 2.09662 2.11394 2.07263 2.09662 2.09599 2.09787 2.08933 2.09599 2.09787 2.08933 0.00000 -0.76506 2.88426 2.27926 -0.35460 0.76504 -2.88426 -2.27929 0.35460 0.76504 -2.88426 -2.27928 0.35461 -0.76506 2.88426 2.27926 -0.35461 0.52903 -2.61259 -0.52896 2.61261 -3.14157 -0.00001 -0.52896 2.61261 0.52903 -2.61259 -3.14157 0.00000 -0.00004 3.14157 3.14158 0.00000 -3.14156 0.00002 0.00000 3.14158 -3.14157 0.00001 0.00000 3.14158 0.00000 3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000034 0.001990 0.000339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.081967e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 2 3 4 15 3 4 16 5 17 6 18 6 7 8 9 19 10 20 10 11 12 13 21 14 22 14 23 24 1.4921 1.5602 1.5602 1.0871 1.5602 1.5602 1.0871 1.505 1.0918 1.505 1.0918 1.4472 1.3838 1.3838 1.445 1.0963 1.445 1.0963 1.4528 1.4318 1.4318 1.3994 1.097 1.3994 1.097 1.4287 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A44 A45 A46 A47 A48 2 3 3 4 1 3 3 4 1 1 2 2 5 1 1 2 2 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 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 4 15 15 16 4 16 16 5 17 5 17 17 6 18 6 18 18 6 7 7 5 8 8 9 19 19 10 20 20 10 11 11 9 12 12 13 21 21 14 22 22 14 23 23 13 24 24 136.7794 90.4119 134.6528 134.6533 136.7804 90.4117 134.6529 134.6533 108.6319 120.2727 108.6312 120.2727 123.639 108.6313 120.2727 108.6318 120.2727 123.6391 104.7663 133.9444 121.2892 104.7663 133.9444 121.2893 119.0149 121.8195 119.1656 119.0149 121.8195 119.1656 119.6958 121.5147 118.7895 119.6958 121.5147 118.7895 121.1201 118.7541 120.1258 121.1201 118.7541 120.1258 120.0903 120.214 119.6957 120.0904 120.2139 119.6957 -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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 15 4 4 15 15 3 3 15 15 4 4 16 16 3 3 16 16 1 1 2 2 17 17 1 1 2 2 18 18 3 3 7 7 3 3 6 6 4 4 5 5 5 5 19 19 6 6 20 20 7 7 11 11 7 7 10 10 8 8 9 9 9 9 21 21 10 10 22 22 11 11 23 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 3 3 3 3 4 4 4 4 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 16 5 17 5 17 6 18 6 18 5 17 5 17 6 18 6 18 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 9 19 9 19 10 20 10 20 10 11 10 11 9 12 9 12 8 12 8 12 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -0.0003 -43.8337 165.274 130.486 -20.4063 43.835 -165.2738 -130.4847 20.4065 43.8354 -165.2737 -130.4831 20.4078 -43.8341 165.2738 130.4843 -20.4077 30.3048 -149.6947 -30.3088 149.6917 -180.0013 -0.0008 -30.3085 149.6939 30.3051 -149.6925 -180.0013 0.0011 0.0021 180.0001 180.0017 -0.0003 -180.0005 0.0002 0.0 180.0007 -180.0025 -0.002 0.0002 180.0007 0.0003 180.0002 -180.0004 -0.0006 0.0001 180.0002 -180.0003 -0.0003 -0.0004 -180.0004 -180.0002 -0.0003 180.0004 0.0003 0.0003 180.0002 180.0002 0.0 0.0002 180.0001 -0.0002 -180.0002 179.9999 -0.0001 -0.0002 -180.0001 180.0 0.0001 0.0002 180.0001 180.0002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11;s12s13;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486100 0.000000 1.526851 1.526992 0.000000 1.526935 1.526945 2.151600 0.000000 2.473442 2.473656 1.509260 2.304386 0.000000 2.473645 2.473748 2.304463 1.509430 1.409300 0.000000 3.786782 3.787337 2.664142 3.635802 1.379976 2.431752 0.000000 3.786912 3.787281 3.635729 2.664241 2.431713 1.379839 2.844800 0.000000 4.757707 4.758396 3.873188 4.251705 2.393421 2.782447 1.406009 2.458064 0.000000 4.757782 4.758350 4.251614 3.873288 2.782482 2.393320 2.458064 1.406009 1.429000 0.000000 6.080022 6.080850 5.092415 5.651863 3.684959 4.185068 2.440936 3.728842 1.402974 2.441274 0.000000 6.080149 6.080815 5.651816 5.092521 4.185155 3.684860 3.728918 2.440935 2.441361 1.403023 2.793300 0.000000 7.149933 7.150843 6.300264 6.533696 4.825908 5.024940 3.718952 4.217818 2.432571 2.811812 1.395214 2.415495 0.000000 7.149983 7.150793 6.533573 6.300370 5.024981 4.825808 4.217768 3.718971 2.811761 2.432572 2.415322 1.395315 1.391700 0.000000 1.072145 2.114276 2.371047 2.371012 3.513961 3.514122 4.789299 4.789394 5.802915 5.802983 7.104050 7.104164 8.188160 8.188212 0.000000 2.114185 1.072219 2.371186 2.371070 3.514255 3.514319 4.790037 4.789941 5.803866 5.803798 7.105219 7.105144 8.189469 8.189400 2.234301 0.000000 2.269589 2.269682 1.079294 3.192838 2.283136 3.335788 3.062517 4.617088 4.423802 5.056379 5.472970 6.455698 6.780904 7.198676 2.783437 2.783515 0.000000 2.269651 2.269582 3.192760 1.079200 3.335620 2.283173 4.617076 3.062593 5.056406 4.423866 6.455674 5.473043 7.198768 6.781002 2.783370 2.783327 4.196500 0.000000 4.295161 4.295790 2.984544 4.438568 2.141913 3.414240 1.085946 3.930568 2.179311 3.452180 2.703005 4.617171 4.093398 4.872044 5.196106 5.196949 2.992096 5.477526 0.000000 4.295439 4.295787 4.438568 2.984719 3.414213 2.141829 3.930567 1.085944 3.452144 2.179254 4.617033 2.702873 4.872034 4.093352 5.196341 5.196884 5.477611 2.992308 5.016200 0.000000 6.443528 6.444387 5.301002 6.228398 4.058608 4.845051 2.687661 4.621616 2.169255 3.436040 1.088263 3.881302 2.141896 3.391598 7.421340 7.422553 5.469552 7.125242 2.492112 5.579930 0.000000 6.443667 6.444248 6.228259 5.301072 4.844995 4.058431 4.621532 2.687622 3.435946 2.169173 3.881102 1.088063 3.391598 2.141896 7.421471 7.422356 7.125166 5.469651 5.579885 2.492013 4.968900 0.000000 8.147167 8.148125 7.231726 7.591308 5.791643 6.085424 4.592092 5.304031 3.414022 3.898026 2.153426 3.399325 1.086217 2.150910 9.175580 9.176975 7.624060 8.277707 4.783129 5.941424 2.458718 4.283781 0.000000 8.147329 8.148160 7.591278 7.231924 6.085550 5.791624 5.304067 4.592196 3.898062 3.414105 3.399233 2.153541 2.150953 1.086303 9.175743 9.176981 8.277707 7.624258 5.941517 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0.67491 0.72234 0.73802 0.75977 0.78334 0.83583 0.84545 0.87065 0.93228 0.94463 0.94507 0.94996 0.98728 0.99174 1.02565 1.04108 1.04845 1.06508 1.08349 1.13701 1.15991 1.16687 1.18257 1.18424 1.23768 1.30582 1.31175 1.36577 1.41258 1.42898 1.47450 22.27080 22.46587 22.53383 22.56588 22.56980 22.59630 22.60180 22.63933 22.66481 22.70975 22.72761 22.79263 22.80067 22.83954 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 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7.240205 7.240186 6.370953 6.614576 4.903508 5.109979 3.791491 4.300751 2.465720 2.855759 1.399444 2.450371 0.000000 7.240202 7.240189 6.614576 6.370953 5.109980 4.903507 4.300751 3.791491 2.855759 2.465719 2.450370 1.399444 1.428663 0.000000 1.087119 2.402577 2.449515 2.449516 3.454359 3.454345 4.690393 4.690373 5.704492 5.704486 7.018422 7.018413 8.090398 8.090394 0.000000 2.402586 1.087119 2.449515 2.449521 3.454335 3.454354 4.690349 4.690375 5.704454 5.704464 7.018374 7.018389 8.090352 8.090358 3.076547 0.000000 2.311607 2.311606 1.091761 3.266573 2.297289 3.387049 3.071382 4.666979 4.475477 5.123346 5.548604 6.550501 6.861769 7.293782 2.895448 2.895450 0.000000 2.311604 2.311609 3.266573 1.091761 3.387050 2.297291 4.666980 3.071383 5.123347 4.475479 6.550501 5.548605 7.293783 6.861770 2.895452 2.895459 4.280495 0.000000 4.352058 4.352032 3.010135 4.505948 2.171802 3.473353 1.096348 3.980866 2.198698 3.494346 2.740448 4.678482 4.134969 4.934725 5.142875 5.142825 3.027488 5.558635 0.000000 4.352038 4.352050 4.505947 3.010134 3.473353 2.171802 3.980866 1.096348 3.494345 2.198699 4.678482 2.740449 4.934726 4.134970 5.142847 5.142859 5.558634 3.027488 5.077154 0.000000 6.506104 6.506080 5.335829 6.292892 4.102769 4.909803 2.728313 4.684176 2.182858 3.473723 1.097046 3.928974 2.168649 3.447249 7.318434 7.318380 5.513067 7.204704 2.499412 5.636039 0.000000 6.506094 6.506093 6.292894 5.335831 4.909805 4.102770 4.684178 2.728315 3.473724 2.182858 3.928974 1.097045 3.447249 2.168649 7.318419 7.318405 7.204705 5.513069 5.636040 2.499414 5.026019 0.000000 8.248542 8.248521 7.312186 7.683464 5.879578 6.181263 4.676439 5.396451 3.458475 3.951436 2.168492 3.438407 1.095721 2.189218 9.082382 9.082330 7.714509 8.383082 4.835510 6.012288 2.501452 4.346737 0.000000 8.248537 8.248525 7.683463 7.312186 6.181264 5.879578 5.396451 4.676439 3.951436 3.458474 3.438407 2.168491 2.189219 1.095721 9.082374 9.082340 8.383081 7.714510 6.012287 4.835511 4.346737 2.501451 2.514289 0.000000 2.2846654 0.4453317 0.3829250 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= 157 158 158 158 158 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5117 LenP2D= 18057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.89D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -538.461957814515 -538.534550004664 -0.072592190149 -538.633447641981 -0.098897637316 -538.632652529820 0.000795112161 -538.634862257031 -0.002209727211 -538.635163006759 -0.000300749727 -538.635172975258 -0.000009968499 -538.635162147170 0.000010828088 -538.635162455772 -0.000000308602 -538.635162451653 0.000000004120 -538.635162495291 -0.000000043639 -538.635162495797 -0.000000000506 -538.635162495910 -0.000000000113 -538.635162495921 -0.000000000011 -538.635162495927 -0.000000000006 -538.635162496 15 5.368059266256e+02 -2.811490786296e+03 9.554862293078e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.84307949e-01 -7.47278322e-06 1.00093108e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006087051 -0.000039164 0.030901457 0.006047971 -0.000003720 -0.030892740 0.003052823 0.029568929 -0.000035410 0.003143877 -0.029487740 -0.000018237 -0.011103025 0.018076036 0.000011864 -0.011327201 -0.018003933 0.000031460 -0.026059081 0.010012789 -0.000007545 -0.025957071 -0.010077432 -0.000014885 0.004823137 0.003600907 -0.000024334 0.004850759 -0.003632805 0.000019734 0.020444574 0.007252037 0.000024561 0.020476464 -0.007010808 -0.000005813 0.000776019 0.023910237 -0.000027408 0.000788193 -0.024010577 0.000013052 -0.002747701 0.000011082 0.024839116 -0.002729482 0.000002448 -0.024824480 -0.001296945 0.008817750 0.000001275 -0.001326902 -0.008880422 0.000008586 0.003234288 0.006769593 -0.000001304 0.003228077 -0.006771098 -0.000001639 -0.002714421 0.005586865 -0.000002878 -0.002705761 -0.005717610 -0.000003062 0.005531439 0.003503639 0.000007056 0.005482918 -0.003477000 0.000001574 0.030901457 0.011813915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.664371601458 -538.664383590510 -0.000011989053 -538.664382737003 0.000000853508 -538.664384288408 -0.000001551405 -538.664384347732 -0.000000059325 -538.664384352424 -0.000000004691 -538.664384353027 -0.000000000603 -538.664384353036 -0.000000000009 -538.664384353040 -0.000000000004 -538.664384353 9 5.358784178111e+02 -2.789082084345e+03 9.449448582819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 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= 12880 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 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 -9.930804 -9.930784 -9.929794 -9.929635 -9.908920 -9.908715 -9.907462 -9.907250 -9.899190 -9.899174 -9.898250 -9.898003 -9.897380 -9.897375 -0.877500 -0.784167 -0.737624 -0.696162 -0.669212 -0.656570 -0.616246 -0.580668 -0.532585 -0.532506 -0.524917 -0.499799 -0.480792 -0.444408 -0.444369 -0.430137 -0.394831 -0.374107 -0.370445 -0.369994 -0.358102 -0.355088 -0.345920 -0.322294 -0.311851 -0.296683 -0.283719 -0.282913 -0.262366 -0.243629 -0.239534 -0.197537 -0.184706 -0.056156 -0.036060 -0.001919 0.042556 0.053122 0.079875 0.085758 0.089967 0.103450 0.112901 0.122981 0.123542 0.130651 0.138630 0.146789 0.147104 0.161567 0.167137 0.178824 0.197960 0.202135 0.222126 0.228502 0.240533 0.244354 0.247000 0.251944 0.260682 0.275394 0.278278 0.279901 0.304121 0.321043 0.322502 0.328029 0.328490 0.346789 0.363238 0.366141 0.367039 0.375008 0.376291 0.376763 0.384055 0.387496 0.397755 0.400387 0.407516 0.423721 0.425811 0.433936 0.434576 0.438823 0.457601 0.482623 0.493366 0.495596 0.503146 0.517928 0.536086 0.561102 0.562207 0.564728 0.584345 0.593285 0.595307 0.644121 0.662099 0.662436 0.711120 0.717400 0.746626 0.779839 0.827595 0.855977 0.865314 0.902690 0.931262 0.936365 0.944993 0.981872 0.988165 1.018463 1.036369 1.043219 1.067440 1.105141 1.135380 1.149401 1.163033 1.184662 1.190312 1.230555 1.295121 1.298996 1.382162 1.399318 1.401210 1.463943 22.277099 22.462717 22.548293 22.566517 22.568953 22.574578 22.582197 22.637285 22.655009 22.702445 22.716648 22.779829 22.780312 22.811908 15.956337 15.957589 15.955693 15.956938 15.954788 15.953612 15.953534 15.952061 15.952906 15.954599 15.955752 15.955366 15.953801 15.955931 1.417310 1.485709 1.535154 1.594750 1.645580 1.599388 1.583794 1.505143 1.543399 1.318657 1.344098 1.388312 1.069506 1.517896 1.089955 1.211935 1.250691 1.348055 1.440947 1.306313 1.343286 0.962667 1.287044 1.009793 1.386361 1.565303 1.188301 1.417280 1.122618 1.127708 1.421505 1.308230 1.233613 1.453151 1.467701 1.395166 1.602725 1.425603 1.168033 1.104078 1.060716 1.154330 1.092990 1.723206 1.272845 1.298029 1.124787 1.229559 1.034234 1.570074 1.415133 1.174379 0.999201 1.424516 1.343955 1.541298 1.113384 1.350439 1.347080 1.156793 1.531197 1.254914 1.278575 1.262998 1.627016 1.359692 1.477788 1.554002 1.785674 1.658858 2.125881 1.961311 1.860724 1.489998 1.702471 1.948210 1.550141 1.806821 2.018173 1.540562 1.897146 2.529786 1.614736 1.824147 2.198469 2.260556 2.272989 1.915974 1.595443 2.085432 1.568048 1.735807 2.067324 2.275242 1.549367 1.540086 2.104508 2.429552 2.389751 3.194961 2.443658 2.237940 3.443055 1.849887 2.428942 2.259473 2.400507 2.262121 2.248553 2.891434 2.948016 3.007944 2.821403 2.929384 2.910108 2.992652 3.068489 3.092398 2.964269 3.176800 2.774673 2.488478 2.605932 2.878229 2.690373 2.751260 2.772092 2.721353 2.840685 2.921483 2.965698 2.862704 57.414308 57.410370 57.426659 57.410535 57.405409 57.379819 57.399572 57.399694 57.388799 57.399734 57.400986 57.385435 57.403111 57.384720 5.358784178111D+02 PT822.200S 2017-07-21T23:56:19.000+02:00 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 C C C C C C C C C C C C C C H H H H H H H H H H -0.200011 -0.199965 -0.503643 -0.503661 0.378346 0.378323 -0.662385 -0.662321 0.410113 0.410044 -0.442407 -0.442570 -0.250400 -0.250311 0.263577 0.263513 0.274205 0.274237 0.258445 0.258446 0.243154 0.243269 0.231035 0.230967 0.00000 -9.90872 -9.90746 -9.90725 -9.89919 -9.89917 -9.89825 -9.89800 -9.89738 -9.89738 -0.87750 -0.78417 -0.73762 -0.69616 -0.66921 -0.65657 -0.61625 -0.58067 -0.53259 -0.53251 -0.52492 -0.49980 -0.48079 -0.44441 -0.44437 -0.43014 -0.39483 -0.37411 -0.37045 -0.36999 -0.35810 -0.35509 -0.34592 -0.32229 -0.31185 -0.29668 -0.28372 -0.28291 -0.26237 -0.24363 -0.23953 -0.19754 -0.18471 -0.05616 -0.03606 -0.00192 0.04256 0.05312 0.07988 0.08576 0.08997 0.10345 0.11290 0.12298 0.12354 0.13065 0.13863 0.14679 0.14710 0.16157 0.16714 0.17882 0.19796 0.20214 0.22213 0.22850 0.24053 0.24435 0.24700 0.25194 0.26068 0.27539 0.27828 0.27990 0.30412 0.32104 0.32250 0.32803 0.32849 0.34679 0.36324 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-556.4067 -151.2788 0.0006 0.0225 -0.0010 0 -538.6643844 3.347E-9 7.033E-5 6.2183971,2.5471053,-8.7655024,-0.000029,-0.0010058,-0.0004222 C01 [X(C14H10)] -0.8034693 -0.0000005 0.0000274 @ -0.000135510 0.000001305 0.000151783 -0.000133092 -0.000000450 -0.000151565 0.000216374 -0.000036678 -0.000001840 0.000216485 0.000036510 0.000001636 0.000090853 0.000006733 0.000003505 0.000090113 -0.000007098 -0.000004692 -0.000006271 -0.000157083 0.000001381 -0.000006220 0.000157096 -0.000000347 0.000027396 0.000156067 -0.000000499 0.000027273 -0.000156203 0.000000540 -0.000035846 -0.000080132 -0.000000290 -0.000036114 0.000080536 0.000000432 -0.000024207 -0.000071459 0.000000283 -0.000023863 0.000071235 -0.000000341 -0.000015014 -0.000000107 -0.000080656 -0.000015808 -0.000000458 0.000081213 -0.000088718 -0.000024487 -0.000000161 -0.000088546 0.000024615 -0.000000005 0.000010703 0.000028025 -0.000000370 0.000010729 -0.000027998 -0.000000001 -0.000014164 0.000007218 -0.000000097 -0.000014190 -0.000007286 0.000000025 -0.000026171 0.000015026 0.000000115 -0.000026193 -0.000014927 -0.000000048 168.14979999999997 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11;s12s13;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000144827 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C14H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11;s12s13;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16025.inp" -scrdir="/scratch/" chk=000144827-Freq.chk nprocshared=8 mem=21GB #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 000144827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000217 0.000070 0.001992 0.000525 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.402705e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.5944329891 160 376 160 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11;s12s13;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492118 0.000000 1.560194 1.560192 0.000000 1.560189 1.560196 2.214360 0.000000 2.489929 2.489917 1.505036 2.338733 0.000000 2.489916 2.489929 2.338732 1.505037 1.447161 0.000000 3.808694 3.808673 2.659075 3.668530 1.383812 2.467660 0.000000 3.808679 3.808687 3.668530 2.659074 2.467661 1.383812 2.884552 0.000000 4.814413 4.814397 3.911716 4.303322 2.437811 2.836438 1.445044 2.505770 0.000000 4.814408 4.814403 4.303322 3.911716 2.836439 2.437811 2.505769 1.445045 1.452817 0.000000 6.166618 6.166597 5.157233 5.733059 3.757002 4.267706 2.510243 3.803967 1.431822 2.482818 0.000000 6.166611 6.166605 5.733059 5.157234 4.267707 3.757002 3.803967 2.510244 2.482818 1.431822 2.831928 0.000000 7.240205 7.240186 6.370953 6.614576 4.903508 5.109979 3.791490 4.300751 2.465720 2.855759 1.399444 2.450370 0.000000 7.240201 7.240189 6.614576 6.370953 5.109980 4.903508 4.300750 3.791491 2.855759 2.465720 2.450370 1.399444 1.428663 0.000000 1.087120 2.402578 2.449515 2.449516 3.454359 3.454344 4.690393 4.690373 5.704492 5.704485 7.018422 7.018413 8.090398 8.090393 0.000000 2.402586 1.087119 2.449514 2.449521 3.454336 3.454354 4.690350 4.690375 5.704454 5.704464 7.018375 7.018389 8.090352 8.090359 3.076547 0.000000 2.311608 2.311607 1.091761 3.266573 2.297289 3.387049 3.071382 4.666979 4.475477 5.123346 5.548604 6.550501 6.861769 7.293782 2.895448 2.895451 0.000000 2.311603 2.311609 3.266573 1.091761 3.387051 2.297291 4.666980 3.071383 5.123347 4.475479 6.550501 5.548605 7.293783 6.861771 2.895451 2.895459 4.280495 0.000000 4.352057 4.352032 3.010135 4.505947 2.171801 3.473352 1.096348 3.980866 2.198698 3.494345 2.740449 4.678482 4.134969 4.934725 5.142874 5.142824 3.027487 5.558635 0.000000 4.352037 4.352050 4.505947 3.010134 3.473354 2.171802 3.980866 1.096348 3.494346 2.198699 4.678483 2.740450 4.934726 4.134970 5.142847 5.142860 5.558634 3.027488 5.077154 0.000000 6.506104 6.506080 5.335830 6.292893 4.102769 4.909803 2.728313 4.684176 2.182858 3.473723 1.097045 3.928973 2.168649 3.447249 7.318434 7.318381 5.513067 7.204705 2.499413 5.636039 0.000000 6.506093 6.506093 6.292894 5.335832 4.909806 4.102771 4.684177 2.728315 3.473724 2.182859 3.928974 1.097046 3.447249 2.168649 7.318419 7.318406 7.204705 5.513070 5.636040 2.499415 5.026019 0.000000 8.248542 8.248521 7.312186 7.683464 5.879578 6.181263 4.676439 5.396451 3.458475 3.951437 2.168491 3.438407 1.095722 2.189218 9.082382 9.082330 7.714509 8.383082 4.835511 6.012288 2.501451 4.346737 0.000000 8.248537 8.248526 7.683463 7.312187 6.181264 5.879578 5.396450 4.676439 3.951436 3.458475 3.438407 2.168491 2.189218 1.095721 9.082374 9.082340 8.383081 7.714510 6.012287 4.835512 4.346737 2.501451 2.514289 0.000000 C14H10 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 0 168.14979999999997 AuxInfo=1/0/N:13,14,11,12,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24CCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1s2;s1s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11;s12s13;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2846657 0.4453317 0.3829250 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= 5460 NPrTT= 28290 LenC2= 5117 LenP2D= 18057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.89D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -538.507318956509 -538.573610751648 -0.066291795139 -538.662915892253 -0.089305140605 -538.661706142988 0.001209749265 -538.664114069148 -0.002407926160 -538.664345258967 -0.000231189819 -538.664354080002 -0.000008821035 -538.664384010090 -0.000029930088 -538.664384175571 -0.000000165480 -538.664384206850 -0.000000031279 -538.664384351284 -0.000000144435 -538.664384352827 -0.000000001542 -538.664384352900 -0.000000000073 -538.664384352965 -0.000000000065 -538.664384353 14 5.358784173350e+02 -2.789082108841e+03 9.449448741639e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 2818572288 MDV= 2735520747 LenX= 2735520747 LenY= 2735494706 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047394. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.08D-15 1.33D-09 XBig12= 6.35D+02 1.73D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.08D-15 1.33D-09 XBig12= 1.24D+02 2.56D+00. 72 vectors produced by pass 2 Test12= 7.08D-15 1.33D-09 XBig12= 1.18D+00 1.77D-01. 72 vectors produced by pass 3 Test12= 7.08D-15 1.33D-09 XBig12= 3.38D-04 2.74D-03. 60 vectors produced by pass 4 Test12= 7.08D-15 1.33D-09 XBig12= 8.14D-08 4.83D-05. 9 vectors produced by pass 5 Test12= 7.08D-15 1.33D-09 XBig12= 6.83D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 7.08D-15 1.33D-09 XBig12= 1.67D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.581 0.000 137.225 0.009 0.003 70.943 466.398 0.000 300.459 0.018 0.008 120.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT791.400S 2017-07-21T23:58:09.000+02:00 -9.93080 -9.93078 -9.92979 -9.92963 -9.90892 -9.90872 -9.90746 -9.90725 -9.89919 -9.89917 -9.89825 -9.89800 -9.89738 -9.89738 -0.87750 -0.78417 -0.73762 -0.69616 -0.66921 -0.65657 -0.61625 -0.58067 -0.53259 -0.53251 -0.52492 -0.49980 -0.48079 -0.44441 -0.44437 -0.43014 -0.39483 -0.37411 -0.37045 -0.36999 -0.35810 -0.35509 -0.34592 -0.32229 -0.31185 -0.29668 -0.28372 -0.28291 -0.26237 -0.24363 -0.23953 -0.19754 -0.18471 -0.05616 -0.03606 -0.00192 0.04256 0.05312 0.07988 0.08576 0.08997 0.10345 0.11290 0.12298 0.12354 0.13065 0.13863 0.14679 0.14710 0.16157 0.16714 0.17882 0.19796 0.20214 0.22213 0.22850 0.24053 0.24435 0.24700 0.25194 0.26068 0.27539 0.27828 0.27990 0.30412 0.32104 0.32250 0.32803 0.32849 0.34679 0.36324 0.36614 0.36704 0.37501 0.37629 0.37676 0.38406 0.38750 0.39775 0.40039 0.40752 0.42372 0.42581 0.43394 0.43458 0.43882 0.45760 0.48262 0.49337 0.49560 0.50315 0.51793 0.53609 0.56110 0.56221 0.56473 0.58435 0.59328 0.59531 0.64412 0.66210 0.66244 0.71112 0.71740 0.74663 0.77984 0.82760 0.85598 0.86531 0.90269 0.93126 0.93636 0.94499 0.98187 0.98816 1.01846 1.03637 1.04322 1.06744 1.10514 1.13538 1.14940 1.16303 1.18466 1.19031 1.23055 1.29512 1.29900 1.38216 1.39932 1.40121 1.46394 22.27710 22.46272 22.54829 22.56652 22.56895 22.57458 22.58220 22.63729 22.65501 22.70245 22.71665 22.77983 22.78031 22.81191 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 C C C C C C C C C C C C C C H H H H H H H H H H -0.236788 -0.236789 -0.449284 -0.449285 0.363740 0.363739 -0.642652 -0.642653 0.388310 0.388309 -0.432447 -0.432447 -0.245281 -0.245281 0.270894 0.270895 0.272525 0.272525 0.250002 0.250003 0.236409 0.236409 0.224573 0.224573 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 C C C C C C C C C C C C C C 0.034106 0.034106 -0.176759 -0.176759 0.363740 0.363739 -0.392650 -0.392650 0.388310 0.388309 -0.196038 -0.196038 -0.020707 -0.020707 0.00000 8.03469786e-01 -9.80029187e-07 2.73733260e-05 2.37581228e+02 1.85550510e-06 1.37225185e+02 8.72896020e-03 2.82578792e-03 7.09425420e+01 -0.0008 -0.0006 0.0006 1.8692 7.8723 8.1992 91.5194 138.9138 226.8106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.5194 138.9129 226.8106 244.1343 300.9291 377.1435 379.5898 390.7937 478.3130 557.0540 559.8180 575.3197 603.8893 682.1582 690.0139 703.4662 739.4725 740.1254 755.6675 759.5023 778.5927 802.5122 835.5394 862.3108 872.2493 890.4859 898.6006 911.7263 923.7732 928.0130 960.5409 980.4637 985.2412 1025.9158 1073.3418 1080.0767 1082.9868 1143.2308 1148.5695 1166.3707 1169.9406 1178.8142 1212.1075 1238.6088 1238.9600 1262.2813 1338.1856 1357.2864 1405.7457 1428.8596 1450.3703 1458.7195 1519.6668 1612.4956 1618.3358 1659.9950 3114.5055 3119.3126 3125.3254 3128.4603 3138.2181 3158.8405 3176.7388 3178.7515 3209.4836 3234.1799 4.7672 3.5430 4.7912 4.4401 3.6895 6.9082 3.0973 4.3476 2.5345 6.3593 3.5107 3.5457 6.8144 5.7444 6.7092 2.4291 5.4448 1.4552 2.3812 1.2623 3.7217 2.9808 3.0594 1.3535 2.3725 1.0971 1.4340 2.0135 1.7797 5.9867 1.4181 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