Gaussian 09 GINC-KIMIK2034 CBGUSER 000140739 EM64L-G09RevD.01 13-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 192.17119999999994 0 1 AuxInfo=1/0/N:16,13,14,15,11,12,7,6,10,8,9,5,3,4,2,1/CRV: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:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s6;s4;s8;s5s9;s3;s4;s5;s11;s12s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18766.inp" -scrdir="/scratch/" chk=000140739.chk nprocshared=4 mem=7GB #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 000140739 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 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 16 16 16 2 3 4 5 6 7 11 8 12 10 13 7 17 18 9 19 10 16 20 14 21 15 22 23 24 25 15 26 27 28 29 30 1.3638 1.4731 1.4666 1.4622 1.472 1.4432 1.3392 1.4684 1.3526 1.3442 1.5132 1.3355 1.0792 1.0774 1.3425 1.0915 1.4475 1.5088 1.0907 1.4391 1.0896 1.4431 1.0926 1.0951 1.0958 1.096 1.3364 1.0889 1.0894 1.0957 1.0955 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 2 2 3 1 1 5 1 1 7 1 1 8 2 2 10 2 2 7 3 3 6 4 4 9 8 8 10 5 5 9 3 3 14 4 4 15 5 5 5 23 23 24 11 11 15 12 12 14 9 9 9 28 28 29 1 1 1 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 4 5 6 6 7 11 11 8 12 12 10 13 13 7 17 17 6 18 18 9 19 19 10 16 16 9 20 20 14 21 21 15 22 22 23 24 25 24 25 25 15 26 26 14 27 27 28 29 30 29 30 30 105.4894 126.579 127.8419 127.6237 108.2534 124.0482 108.9125 128.9934 121.7899 122.7434 122.5425 113.9698 126.2276 115.5578 118.2069 110.7515 124.5175 124.7177 106.1134 126.8836 126.8847 128.7175 114.6399 116.6294 125.8245 120.0792 114.0399 129.1912 117.4299 113.3524 127.0203 118.8891 113.6264 131.2982 118.3837 110.3181 110.7974 110.7778 112.3559 108.9356 107.0576 106.733 128.3129 114.2068 117.4399 129.1036 113.8219 116.9763 110.6924 112.373 110.452 107.3623 108.5343 107.2647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 2 2 13 13 2 2 2 10 10 10 2 2 17 17 4 4 19 19 8 8 16 16 8 8 8 10 10 10 3 3 21 21 4 4 22 22 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 5 6 5 6 7 11 7 11 8 12 8 12 10 13 10 13 7 17 7 17 6 18 6 18 14 21 14 21 9 19 9 19 15 22 15 22 9 20 9 20 23 24 25 23 24 25 3 18 3 18 10 16 10 16 5 20 5 20 28 29 30 28 29 30 15 26 15 26 14 27 14 27 12 27 12 27 -171.9561 4.9745 11.2817 -171.7878 -7.0809 166.5734 169.6267 -16.719 25.7989 -164.6848 -150.2491 19.2673 -26.4339 152.5294 157.0848 -23.9519 -1.188 177.5343 175.878 -5.3997 6.3695 -177.3858 -167.83 8.4148 -6.1392 -177.7887 166.7946 -4.8548 -30.7663 147.8524 158.8973 -22.484 2.9654 -176.9798 173.3236 -6.6215 -2.6744 179.3378 178.3869 0.3991 69.2566 -51.7662 -171.0418 -111.6924 127.2848 8.0092 -3.2781 -179.5228 178.0026 1.7579 -3.6094 179.2905 177.7951 0.6951 25.9871 -155.9582 -156.7605 21.2941 116.7669 -3.2617 -123.0003 -60.6586 179.3127 59.5741 13.0586 -164.5415 -174.9192 7.4806 -18.5389 165.2194 161.4097 -14.832 5.095 -178.763 -177.3714 -1.2294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 39718 LenC2= 7260 LenP2D= 24695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.50D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00649 0.00697 0.01265 0.01508 0.01576 0.01647 0.01735 0.01816 0.01876 0.01930 0.01977 0.02044 0.02148 0.02166 0.02200 0.02232 0.02259 0.02355 0.02460 0.02605 0.02772 0.03774 0.07003 0.07046 0.07150 0.07242 0.14976 0.15538 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16014 0.16034 0.16158 0.19703 0.21814 0.22290 0.23119 0.23432 0.23869 0.24243 0.24784 0.24958 0.25090 0.25857 0.28040 0.30417 0.31139 0.31553 0.33751 0.34144 0.34149 0.34153 0.34184 0.34218 0.34314 0.34566 0.34650 0.34751 0.34777 0.34880 0.34913 0.35035 0.35338 0.36155 0.36238 0.36540 0.37860 0.38557 0.38888 0.46720 0.52084 0.54487 0.55430 0.55752 0.56147 0.59574 RFO step: Lambda=-2.01043030D-06. 1 2 3 0.00153028 0.00000176 0.00000000 0.00002742 0.00002740 0.00002740 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 R30 R31 R32 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 A49 A50 A51 A52 A53 A54 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 2.79346 2.81223 2.69224 2.73450 2.70489 2.69254 2.69801 2.75619 2.76413 2.63347 2.87862 2.65921 2.05987 2.06425 2.63232 2.07635 2.72122 2.88325 2.07623 2.63002 2.07907 2.62847 2.07605 2.09128 2.09133 2.08221 2.70282 2.07226 2.07821 2.09198 2.08315 2.09177 1.84968 2.22933 2.20418 2.28061 1.87136 2.13121 1.87543 2.29121 2.11655 2.16885 2.16435 1.94999 2.21627 2.03187 2.03505 1.91745 2.18187 2.18387 1.91086 2.16766 2.20466 2.32645 1.96887 1.98787 2.23173 2.05028 2.00117 2.25472 2.02526 2.00321 2.26048 1.99101 2.03169 2.32522 1.97210 1.98587 1.93930 1.93871 1.94208 1.86580 1.88759 1.88753 2.19058 2.05386 2.03875 2.27191 2.00118 2.01009 1.93254 1.95788 1.93198 1.88666 1.86431 1.88715 3.13803 -0.00014 -0.00456 3.14045 0.00204 -3.13917 -3.13857 0.00340 0.00620 -3.13595 -3.13659 0.00445 -0.00068 -3.14087 3.13705 -0.00314 -0.00187 -3.14136 -3.14039 0.00330 -0.00325 3.14038 3.13801 -0.00155 -0.00627 3.13600 3.13575 -0.00517 -0.00232 3.13895 3.13977 -0.00215 -0.00629 3.13538 3.13481 -0.00671 0.00209 -3.13997 -3.14090 0.00021 1.03320 -1.04152 3.13767 -2.10714 2.10132 -0.00267 0.00324 -3.14044 -3.14046 -0.00096 -0.00186 3.14008 3.14007 -0.00118 0.00082 -3.14030 -3.14111 0.00096 2.10549 -0.00388 -2.11350 -1.03580 3.13801 1.02840 -0.00013 -3.14124 3.14077 -0.00033 -0.00060 -3.14150 3.14092 0.00002 0.00512 -3.13716 -3.13696 0.00395 -0.00038 0.00015 -0.00002 0.00001 -0.00009 -0.00021 0.00002 0.00005 0.00001 -0.00022 -0.00005 0.00009 -0.00006 -0.00008 -0.00023 -0.00005 -0.00001 -0.00001 -0.00002 -0.00006 0.00001 0.00001 -0.00006 -0.00004 -0.00001 -0.00005 0.00017 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00009 0.00013 -0.00003 -0.00007 0.00016 -0.00009 0.00007 -0.00008 0.00001 -0.00002 0.00011 -0.00009 -0.00003 -0.00002 0.00005 -0.00006 0.00008 -0.00002 -0.00007 0.00012 -0.00005 -0.00011 0.00009 0.00002 0.00001 0.00006 -0.00007 0.00008 -0.00003 -0.00005 0.00007 -0.00004 -0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00005 0.00000 -0.00001 -0.00003 0.00003 0.00005 -0.00008 -0.00006 0.00010 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00005 -0.00003 -0.00007 0.00000 -0.00007 0.00000 -0.00006 -0.00003 -0.00006 -0.00003 0.00000 -0.00003 0.00009 0.00006 0.00012 0.00004 0.00004 -0.00004 0.00014 0.00005 0.00008 -0.00001 0.00003 0.00002 0.00010 0.00009 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00003 0.00005 0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00016 -0.00007 -0.00008 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 -0.00002 -0.00010 -0.00009 -0.00007 0.00016 -0.00006 -0.00004 -0.00016 0.00015 -0.00006 0.00002 0.00011 0.00008 0.00008 0.00010 0.00011 -0.00001 0.00001 0.00005 -0.00002 0.00001 0.00012 0.00010 0.00002 0.00001 -0.00012 0.00004 0.00003 0.00004 0.00005 0.00004 0.00026 -0.00024 -0.00007 -0.00001 -0.00016 0.00005 -0.00025 0.00008 0.00019 -0.00006 -0.00004 0.00010 -0.00003 -0.00022 0.00025 0.00007 -0.00021 0.00014 0.00009 -0.00021 0.00012 0.00004 -0.00023 0.00018 -0.00014 0.00000 0.00014 -0.00026 0.00019 0.00004 -0.00013 0.00011 0.00001 -0.00003 -0.00014 0.00017 0.00014 -0.00002 -0.00029 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0.00032 -0.00009 -0.00006 -0.00006 -0.00011 -0.00004 -0.00050 0.00084 -0.00034 -0.00025 0.00058 -0.00033 0.00031 -0.00040 0.00009 -0.00048 0.00063 -0.00015 -0.00032 0.00034 -0.00002 -0.00020 0.00035 -0.00015 -0.00018 0.00043 -0.00025 -0.00023 0.00040 -0.00017 0.00016 0.00019 -0.00034 0.00030 -0.00016 -0.00014 0.00045 -0.00037 -0.00008 -0.00015 0.00020 -0.00005 -0.00010 0.00000 0.00046 -0.00020 0.00002 -0.00020 0.00008 0.00033 -0.00041 -0.00025 0.00053 -0.00028 0.00006 0.00014 -0.00009 0.00002 -0.00006 -0.00008 -0.00005 -0.00035 0.00030 0.00000 -0.00072 0.00067 -0.00106 0.00033 -0.00307 -0.00327 -0.00265 -0.00285 0.00159 0.00054 0.00194 0.00089 0.00133 0.00049 0.00105 0.00022 0.00155 0.00117 0.00033 -0.00005 0.00133 0.00069 0.00288 0.00224 0.00283 0.00295 0.00301 0.00313 0.00269 0.00308 0.00252 0.00291 0.00005 -0.00004 0.00111 0.00101 -0.00025 0.00006 0.00001 -0.00120 -0.00088 -0.00093 -0.00182 -0.00143 -0.00099 -0.00059 0.00031 -0.00007 0.00019 -0.00019 -0.00191 -0.00182 -0.00154 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2.23183 2.05043 2.00093 2.25485 2.02526 2.00307 2.26083 1.99074 2.03162 2.32508 1.97214 1.98597 1.93933 1.93869 1.94225 1.86564 1.88757 1.88753 2.19061 2.05404 2.03854 2.27175 2.00150 2.00993 1.93256 1.95795 1.93194 1.88669 1.86425 1.88714 3.13952 -0.00088 -0.00331 3.13947 -0.00007 -3.14014 -3.14044 0.00268 0.00405 -3.13642 -3.13902 0.00369 -0.00039 3.14144 3.13987 -0.00149 0.00155 -3.14033 -3.13898 0.00232 0.00103 -3.14134 3.14127 -0.00109 -0.00537 3.13644 3.13793 -0.00345 -0.00097 3.14050 3.13962 -0.00210 -0.00501 3.13655 3.13759 -0.00404 0.00166 -3.14048 -3.14016 0.00088 1.03410 -1.04042 3.13868 -2.10728 2.10138 -0.00271 -0.00163 3.14075 3.14025 -0.00055 -0.00173 3.13995 3.13999 -0.00151 0.00047 -3.14058 -3.14121 0.00093 2.10549 -0.00399 -2.11360 -1.03602 3.13768 1.02807 0.00046 -3.14129 -3.14135 0.00008 -0.00047 -3.14124 3.14116 0.00039 0.00375 -3.13867 -3.13769 0.00308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000069 0.007749 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.884792e-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 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 16 16 16 2 3 4 5 6 7 11 8 12 10 13 7 17 18 9 19 10 16 20 14 21 15 22 23 24 25 15 26 27 28 29 30 1.4782 1.4882 1.4247 1.447 1.4314 1.4248 1.4277 1.4585 1.4627 1.3936 1.5233 1.4072 1.09 1.0924 1.393 1.0988 1.44 1.5257 1.0987 1.3917 1.1002 1.3909 1.0986 1.1067 1.1067 1.1019 1.4303 1.0966 1.0997 1.107 1.1024 1.1069 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 A52 A53 A54 2 2 3 1 1 5 1 1 7 1 1 8 2 2 10 2 2 7 3 3 6 4 4 9 8 8 10 5 5 9 3 3 14 4 4 15 5 5 5 23 23 24 11 11 15 12 12 14 9 9 9 28 28 29 1 1 1 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 4 5 6 6 7 11 11 8 12 12 10 13 13 7 17 17 6 18 18 9 19 19 10 16 16 9 20 20 14 21 21 15 22 22 23 24 25 24 25 25 15 26 26 14 27 27 28 29 30 29 30 30 105.9787 127.7311 126.2902 130.6693 107.2213 122.1091 107.4541 131.2768 121.2692 124.2658 124.0082 111.726 126.9828 116.4174 116.5997 109.8617 125.0117 125.1265 109.4839 124.198 126.3179 133.2958 112.8079 113.8963 127.8687 117.4725 114.6588 129.1857 116.0389 114.7754 129.5159 114.0766 116.4075 133.2253 112.993 113.7817 111.1135 111.0801 111.2728 106.9026 108.1512 108.1477 125.5107 117.6775 116.8117 130.171 114.6592 115.1698 110.7267 112.1781 110.6944 108.0975 106.8173 108.1257 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 4 4 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 11 11 1 1 7 7 1 1 12 12 1 1 8 8 2 2 13 13 2 2 2 10 10 10 2 2 17 17 4 4 19 19 8 8 16 16 8 8 8 10 10 10 3 3 21 21 4 4 22 22 11 11 26 1 1 1 1 1 1 1 1 1 1 1 1 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 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 13 13 7 7 7 7 9 9 9 9 10 10 10 10 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 5 6 5 6 7 11 7 11 8 12 8 12 10 13 10 13 7 17 7 17 6 18 6 18 14 21 14 21 9 19 9 19 15 22 15 22 9 20 9 20 23 24 25 23 24 25 3 18 3 18 10 16 10 16 5 20 5 20 28 29 30 28 29 30 15 26 15 26 14 27 14 27 12 27 12 179.7959 -0.0079 -0.2615 179.9347 0.1171 -179.8613 -179.8266 0.1951 0.3552 -179.6767 -179.7133 0.2548 -0.0388 180.0415 179.74 -0.1798 -0.1071 -179.9864 -179.9314 0.1893 -0.1865 -180.0697 179.7945 -0.0888 -0.3591 179.6796 179.6651 -0.2962 -0.1328 179.8484 179.8956 -0.1232 -0.3602 179.6441 179.6115 -0.3842 0.1199 -179.9073 -179.9604 0.0123 59.198 -59.6747 179.7752 -120.7303 120.397 -0.1531 0.1859 180.066 180.0651 -0.0548 -0.1064 179.9136 179.9125 -0.0675 0.0472 -179.9258 -179.9722 0.0547 120.636 -0.2225 -121.0944 -59.3467 179.7948 58.9229 -0.0076 -179.9797 -180.047 -0.0192 -0.0342 -179.9948 179.9615 0.0009 0.2933 -179.7462 -179.7343 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-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 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 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,13,14,15,11,12,7,6,10,8,9,5,3,4,2,1/CRV: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:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s6;s4;s8;s5s9;s3;s4;s5;s11;s12s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.363846 0.000000 1.473087 2.259014 0.000000 1.466566 2.528798 2.640363 0.000000 2.536337 1.462215 3.692449 3.138930 0.000000 2.298805 1.472003 2.221784 3.726137 2.591344 0.000000 2.372977 2.311589 1.443216 3.792766 3.699294 1.335506 0.000000 2.576116 3.120215 3.922657 1.468354 3.119987 4.496875 4.864694 0.000000 3.164843 3.124046 4.609584 2.534604 2.522138 4.536464 5.240657 1.342470 0.000000 3.128616 2.503632 4.515849 3.109107 1.344205 3.819805 4.804919 2.484394 1.447495 0.000000 2.538871 3.557244 1.339153 3.233377 4.948985 3.484846 2.431564 4.641835 5.565228 5.665805 0.000000 2.472713 3.734948 3.121832 1.352560 4.447871 4.751509 4.503736 2.366253 3.633948 4.378821 3.140319 0.000000 3.786231 2.517313 4.661526 4.575216 1.513171 2.991111 4.274608 4.602071 3.856529 2.453436 5.935344 5.834783 0.000000 3.134938 4.389878 2.486950 3.195830 5.613731 4.676339 3.790258 4.594086 5.725304 6.080508 1.439075 2.510178 6.735569 0.000000 3.098167 4.435927 3.083357 2.547185 5.413684 5.114878 4.515352 3.779373 5.013301 5.594212 2.498275 1.443058 6.675590 1.336379 0.000000 4.640005 4.548375 6.056727 3.887340 3.754905 5.901143 6.656436 2.471646 1.508791 2.480136 6.977876 4.798326 4.864813 7.057843 6.232075 0.000000 3.327615 2.265315 3.270040 4.708967 2.921679 1.079152 2.142378 5.321715 5.141994 4.209769 4.482741 5.796567 2.801634 5.721826 6.189042 6.398312 0.000000 3.416881 3.358314 2.260557 4.797225 4.694303 2.161380 1.077388 5.906357 6.302338 5.844291 2.812728 5.380546 5.093925 4.242666 5.183781 7.698931 2.597035 0.000000 3.458067 4.153377 4.655840 2.164189 4.188818 5.471053 5.710431 1.091471 2.075344 3.434318 5.171729 2.522107 5.664499 4.904036 3.924795 2.608869 6.322207 6.710237 0.000000 4.193688 3.458376 5.560385 4.133498 2.084989 4.657849 5.750248 3.359094 2.129876 1.090667 6.722879 5.347100 2.587788 7.121114 6.589090 2.559796 4.867974 6.760534 4.181877 0.000000 3.493058 4.322094 2.095302 4.311275 5.760853 3.903605 2.641548 5.701183 6.582431 6.595968 1.089562 4.197677 6.598038 2.124822 3.390291 7.996685 4.769357 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6.473386 6.852699 0.000000 4.332861 3.483595 5.693975 4.350716 2.119773 4.636455 5.792913 3.462811 2.146341 1.098695 6.985732 5.719128 2.585272 7.510005 6.969767 2.566651 4.841581 6.810933 4.238121 0.000000 3.560403 4.451927 2.128485 4.342776 5.895640 3.994339 2.624824 5.792369 6.736896 6.767365 1.100196 4.223546 6.782452 2.123532 3.460500 8.189169 4.836423 2.476675 6.386787 7.822433 0.000000 3.469178 4.751140 4.206563 2.145193 5.325889 5.811561 5.556696 2.455911 3.824130 4.968654 4.207083 1.098597 6.845762 3.464271 2.091409 4.551806 6.857630 6.435301 1.989756 5.918316 5.280240 0.000000 4.248797 2.820997 4.897202 5.203835 2.181656 2.835249 4.193311 5.242961 4.556205 3.227207 6.298844 6.611204 1.106658 7.335995 7.425531 5.642334 2.353133 4.874495 6.305300 3.365176 6.732942 7.289834 0.000000 4.251479 2.823889 4.903414 5.203261 2.181256 2.843784 4.201138 5.240909 4.553723 3.224875 6.306083 6.609603 1.106687 7.340740 7.426150 5.639258 2.364042 4.883425 6.302610 3.361861 6.743050 7.285339 1.778093 0.000000 4.818170 3.461755 5.812117 5.432131 2.180013 3.983348 5.369680 5.039029 3.988237 2.556467 7.232790 6.894459 1.101859 8.101147 7.930020 4.727288 3.684134 6.188265 6.010982 2.174688 7.828317 7.373790 1.788441 1.788425 0.000000 4.376615 5.716235 3.491276 4.388078 7.030035 5.784076 4.614704 5.747518 7.005388 7.507975 2.134779 3.483159 8.234480 1.096595 2.159424 8.237799 6.786435 4.780483 5.933478 8.606550 2.390465 4.245289 8.337516 8.343494 9.165270 0.000000 4.286040 5.762539 4.215001 3.520884 6.755171 6.386902 5.623367 4.478301 5.866860 6.776055 3.442945 2.102504 8.191174 2.143142 1.099744 6.788921 7.475471 6.190976 4.255660 7.821580 4.266559 2.292782 8.481885 8.480987 8.924399 2.392687 0.000000 5.284441 5.084511 6.756747 4.601706 4.126551 6.452174 7.306890 3.233866 2.179213 2.782986 7.767283 5.548933 5.017852 7.862693 6.923668 1.107030 6.929940 8.387184 3.343359 2.579751 8.769928 5.282615 5.870636 5.591080 4.675854 8.903544 7.496009 0.000000 5.089427 5.329764 6.525926 4.034533 4.724666 6.761122 7.357668 2.593416 2.193831 3.448426 7.304761 4.626004 5.924878 7.131885 5.998031 1.102354 7.441306 8.444525 2.180970 3.654288 8.377229 4.103924 6.610548 6.608491 5.798034 8.106031 6.395653 1.788535 0.000000 5.282680 5.081665 6.753557 4.603121 4.123104 6.447728 7.303021 3.236148 2.178719 2.779343 7.763744 5.553021 5.013398 7.861246 6.925964 1.106916 6.924884 8.382933 3.348162 2.574502 8.764607 5.291052 5.591056 5.863202 4.669708 8.901367 7.500445 1.777594 1.788762 0.000000 0.7998745 0.4778794 0.3002866 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 39718 LenC2= 7196 LenP2D= 24449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.56D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.894045418122 -616.995741807645 -0.101696389523 -617.150917217482 -0.155175409837 -617.135564978626 0.015352238856 -617.165072038558 -0.029507059932 -617.167178061546 -0.002106022987 -617.167260496136 -0.000082434590 -617.167281593705 -0.000021097569 -617.167283891847 -0.000002298142 -617.167327727450 -0.000043835603 -617.167327909610 -0.000000182160 -617.167327911571 -0.000000001961 -617.167328070091 -0.000000158520 -617.167328097381 -0.000000027290 -617.167328099413 -0.000000002031 -617.167328099448 -0.000000000035 -617.167328099488 -0.000000000040 -617.167328099456 0.000000000032 -617.167328099 18 6.150808474465e+02 -3.428179588762e+03 1.198216941746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27169142e-01 1.23592326e-01 7.36141266e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 1 1 1 1 1 -0.005644426 0.037171653 0.008414978 0.034598631 -0.034612535 -0.007571205 0.008791785 -0.012658523 -0.013296083 0.014658313 -0.034409052 -0.017099232 -0.011886351 -0.027254031 0.004953534 0.057898371 -0.007359758 0.010934580 -0.033781845 0.014059892 -0.004825330 -0.018393929 0.001136451 -0.003413818 0.023602638 -0.004536652 -0.000662862 0.017166583 0.017695636 0.002206954 -0.045347973 0.029935347 0.012251815 -0.053019626 0.034932332 0.013908514 0.002694121 0.001039597 0.000946453 -0.034692415 -0.047560898 -0.009131535 0.041556018 0.039647354 0.005554959 -0.002466621 0.005072497 -0.002069270 0.007051785 -0.007366879 0.001447496 -0.008639447 -0.003427754 -0.001927470 -0.002810788 0.005005632 0.000256134 0.006074463 -0.002593965 0.001081938 -0.002358680 -0.006560602 -0.002763874 0.007480275 0.003021087 0.001849642 -0.001053936 -0.007511114 -0.003666867 -0.005291110 -0.004918875 0.002384189 0.004940239 0.003110462 0.000179821 -0.006984921 0.001980047 -0.000542577 -0.003617933 0.005939222 0.000774946 0.006432240 -0.000337100 0.004517820 -0.002429156 0.004964069 -0.001541327 0.005473698 -0.003603544 -0.003152326 0.057898371 0.017777653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.209595706511 -617.209701152917 -0.000105446406 -617.209694424669 0.000006728249 -617.209702692308 -0.000008267639 -617.209643871785 0.000058820523 -617.209643376797 0.000000494988 -617.209644147910 -0.000000771113 -617.209644289153 -0.000000141243 -617.209644323383 -0.000000034230 -617.209644324428 -0.000000001045 -617.209644324585 -0.000000000157 -617.209644324594 -0.000000000010 -617.209644324582 0.000000000013 -617.209644325 13 6.139233182426e+02 -3.389833664616e+03 1.179621055709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.938163 -9.928658 -9.927367 -9.927174 -9.914564 -9.913704 -9.904810 -9.903892 -9.902837 -9.901739 -9.900176 -9.897342 -9.895595 -9.892586 -9.885982 -9.885201 -0.798337 -0.756940 -0.749185 -0.716863 -0.708287 -0.663993 -0.633641 -0.625075 -0.620717 -0.577353 -0.560789 -0.529574 -0.501197 -0.478406 -0.462917 -0.461166 -0.422228 -0.408794 -0.400454 -0.385595 -0.381604 -0.371404 -0.363527 -0.358357 -0.347309 -0.344870 -0.336706 -0.334841 -0.324456 -0.311745 -0.307829 -0.306253 -0.294368 -0.288981 -0.280977 -0.253023 -0.229813 -0.195485 -0.155126 -0.106255 -0.064182 -0.050779 0.035988 0.076238 0.077704 0.080738 0.091323 0.093249 0.104443 0.111598 0.122811 0.127989 0.136395 0.142621 0.150003 0.152488 0.153729 0.162175 0.170143 0.176210 0.178776 0.191807 0.204792 0.208768 0.221567 0.224560 0.228867 0.237354 0.242237 0.249963 0.257825 0.263354 0.264565 0.281796 0.289805 0.299059 0.302934 0.308126 0.313840 0.320497 0.328563 0.337594 0.344581 0.348490 0.361483 0.370477 0.374075 0.376594 0.379780 0.388354 0.389616 0.390483 0.397718 0.399987 0.408323 0.410383 0.424986 0.433091 0.435876 0.445911 0.453954 0.468313 0.471161 0.496054 0.499060 0.534660 0.537918 0.538322 0.556839 0.573429 0.587850 0.593232 0.616141 0.626927 0.634451 0.645877 0.666287 0.678133 0.703009 0.737544 0.775332 0.781665 0.832184 0.843217 0.851889 0.882068 0.895107 0.909135 0.949525 0.965454 0.967872 0.988330 0.992237 1.009629 1.018491 1.030876 1.050105 1.065169 1.076112 1.084805 1.092183 1.102504 1.137254 1.154527 1.182226 1.191221 1.218407 1.262012 1.272089 1.292349 1.322061 1.345199 1.375496 1.409624 1.443163 1.508662 22.267710 22.484999 22.516704 22.566239 22.580980 22.582400 22.628962 22.634753 22.652362 22.688327 22.700770 22.745041 22.770995 22.779777 22.788113 22.806524 15.955009 15.953951 15.955206 15.955724 15.955239 15.954282 15.954218 15.953667 15.953501 15.953179 15.955129 15.953309 15.955454 15.955254 15.953898 15.953756 1.470965 1.495408 1.508473 1.551417 1.525483 1.578919 1.495705 1.561700 1.479474 1.531480 1.556540 1.525425 1.205401 1.266635 1.405364 1.439664 1.160835 1.167450 1.212317 1.340962 0.898558 0.933563 1.280721 1.324225 1.165691 0.934632 1.328639 1.377249 1.381578 1.423561 1.445209 1.447124 1.012092 1.027386 1.508472 1.122190 1.160012 1.190121 1.250241 1.362662 1.407703 1.445458 1.551887 1.560355 1.152849 1.520595 1.049287 1.100329 1.169363 1.725033 1.188001 1.174146 1.193907 1.199342 1.228794 1.020747 1.121916 1.364745 0.961189 1.000616 1.339248 1.111709 1.261295 1.331894 1.298111 1.200769 1.232510 1.197640 1.455724 1.287824 1.354936 1.502152 1.289497 1.477720 1.841271 1.795061 1.309928 1.376701 1.458466 1.989563 1.528689 1.900982 1.423068 1.743403 1.516280 1.848830 1.965994 1.615578 1.923881 1.913965 2.203308 1.440534 1.501632 1.650596 2.307887 1.851120 2.019655 1.859219 1.460267 1.545719 2.340680 1.531173 2.117040 1.507072 2.569386 1.574237 1.552030 2.434473 2.672011 2.351835 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.17444 0.81361 0.75536 0.54531 0.90299 0.91847 0.73691 -0.06479 -0.01963 0.20616 1.17431 0.81382 0.74413 0.48243 0.90156 0.89495 0.81762 -0.11897 -0.14046 0.24042 1.17433 0.81388 0.75153 0.41255 0.89721 0.91177 0.80184 -0.24299 -0.15258 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0.74642 0.90193 0.90440 0.92253 0.19442 0.21006 0.23015 0.51806 0.23272 0.51550 0.24198 0.51874 0.28554 0.51705 0.27206 0.51706 0.25730 0.51965 0.28000 0.50711 0.25676 0.50705 0.25668 0.51388 0.24881 0.51642 0.27235 0.51730 0.28116 0.50725 0.26111 0.51256 0.26439 0.50732 0.26111 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 27 28 29 30 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 H H H H H 0.031164 0.190178 0.402958 0.561695 0.395579 -0.457057 -0.519048 -0.706906 0.558113 -0.623154 -0.414072 -0.410008 -0.844262 -0.271872 -0.203831 -0.822550 0.249219 0.242516 0.195722 0.210884 0.225642 0.200343 0.236126 0.236272 0.237311 0.211235 0.201535 0.231643 0.223055 0.231573 0.00000 4.49722911e-01 2.61294946e-01 -1.56785030e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1431 0.6641 -0.0399 1.3226 -79.0835 -82.3790 -101.1897 -0.5751 0.2181 -1.2259 8.4672 5.1718 -13.6390 -0.5751 0.2181 -1.2259 -20.5094 6.3058 -9.2359 -4.5283 3.4251 -3.0493 2.3703 -0.9458 -3.0191 0.3396 -2734.4656 -1734.6484 -136.2821 46.4257 -8.8263 20.7663 44.8367 -11.8990 64.1925 -738.9948 -567.3282 -360.1548 12.0392 -1.5180 16.7032 0 -617.2096443 4.761E-9 1.592E-4 6.2951866,3.8450716,-10.1402582,-0.427552,0.1621883,-0.9114312 C01 [X(C16H14)] 0.4497229 0.2612949 -0.0156785 @ 0.000588936 -0.000025009 0.000105519 -0.000550939 0.000141553 -0.000391657 0.000011218 -0.000385811 0.000357184 -0.000171757 -0.000201249 -0.000158928 0.000223136 0.000091690 -0.000064743 0.000324347 -0.000019790 0.000365437 -0.000321596 0.000196923 -0.000399622 0.000191329 0.000103857 0.000064596 -0.000221146 0.000092294 0.000027512 -0.000187601 -0.000150731 0.000039524 0.000036406 0.000154534 0.000007952 0.000099783 0.000086028 0.000069543 0.000001694 0.000063250 -0.000002032 -0.000127259 -0.000299139 -0.000018608 0.000086803 0.000268068 -0.000020398 0.000035922 -0.000015688 0.000016795 -0.000058624 0.000034509 0.000040740 0.000117480 -0.000013766 -0.000053536 0.000031384 -0.000043272 0.000010898 -0.000021023 0.000020775 0.000004205 -0.000000371 -0.000015633 0.000064069 -0.000037756 -0.000059912 -0.000033902 0.000017396 0.000035809 0.000013641 0.000008968 -0.000009017 -0.000019032 -0.000036335 -0.000034655 0.000007572 0.000041517 0.000050674 0.000035435 -0.000045992 -0.000071679 -0.000034105 -0.000034609 0.000009898 -0.000033550 0.000023148 -0.000024395 -0.000007523 -0.000024460 0.000019885 0.000007014 192.17119999999994 AuxInfo=1/0/N:16,13,14,15,11,12,7,6,10,8,9,5,3,4,2,1/CRV: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:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s6;s4;s8;s5s9;s3;s4;s5;s11;s12s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000140739 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:16,13,14,15,11,12,7,6,10,8,9,5,3,4,2,1/CRV: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:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s6;s4;s8;s5s9;s3;s4;s5;s11;s12s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27294.inp" -scrdir="/scratch/" chk=000140739-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000140739 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 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 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000503 0.000156 0.030679 0.007192 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.404049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.0796356229 188 440 188 55 55 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 30 30 30 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 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,13,14,15,11,12,7,6,10,8,9,5,3,4,2,1/CRV: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:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s6;s4;s8;s5s9;s3;s4;s5;s11;s12s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478234 0.000000 1.488167 2.368750 0.000000 1.424672 2.606228 2.598858 0.000000 2.658403 1.447036 3.795523 3.293227 0.000000 2.342407 1.431369 2.312544 3.730155 2.518847 0.000000 2.348782 2.323289 1.424834 3.728083 3.697739 1.407193 0.000000 2.548884 3.150694 3.944548 1.458515 3.175654 4.523199 4.879535 0.000000 3.220055 3.174174 4.708094 2.618032 2.559601 4.600842 5.325026 1.392963 0.000000 3.248740 2.542080 4.641578 3.277980 1.393573 3.832471 4.863909 2.544917 1.440009 0.000000 2.656379 3.777418 1.427724 3.274131 5.180505 3.664903 2.486033 4.730914 5.741577 5.904881 0.000000 2.549572 3.946942 3.123628 1.462716 4.753177 4.865943 4.497067 2.417898 3.789815 4.677733 3.136709 0.000000 3.964078 2.525024 4.815540 4.786611 1.523300 2.889575 4.284482 4.675513 3.880042 2.482640 6.242994 6.236806 0.000000 3.295333 4.668537 2.550297 3.315433 5.953093 4.862587 3.817189 4.705969 5.932767 6.411412 1.391745 2.558705 7.193036 0.000000 3.216525 4.694672 3.131608 2.619349 5.751424 5.287180 4.548921 3.787175 5.134709 5.895933 2.509005 1.390927 7.154834 1.430272 0.000000 4.719553 4.670043 6.203353 3.927456 3.850886 6.084525 6.850340 2.495829 1.525749 2.496969 7.161790 4.836584 4.929981 7.201631 6.226579 0.000000 3.396169 2.242177 3.360413 4.745677 2.845462 1.090036 2.221153 5.390265 5.248377 4.238547 4.652861 5.937291 2.605213 5.905185 6.375745 6.655395 0.000000 3.401907 3.377979 2.230018 4.737262 4.696429 2.234780 1.092355 5.947261 6.417110 5.918051 2.797869 5.348061 5.087009 4.189171 5.172250 7.942258 2.681370 0.000000 3.466246 4.231263 4.738236 2.139386 4.248961 5.577138 5.814332 1.098759 2.094660 3.463333 5.291719 2.450437 5.729185 4.982122 3.817177 2.565777 6.473386 6.852699 0.000000 4.332860 3.483595 5.693974 4.350716 2.119773 4.636455 5.792912 3.462811 2.146341 1.098695 6.985731 5.719128 2.585272 7.510005 6.969766 2.566652 4.841581 6.810933 4.238121 0.000000 3.560403 4.451927 2.128486 4.342776 5.895640 3.994339 2.624824 5.792370 6.736897 6.767365 1.100196 4.223546 6.782452 2.123532 3.460500 8.189169 4.836423 2.476676 6.386786 7.822433 0.000000 3.469178 4.751139 4.206562 2.145192 5.325888 5.811561 5.556696 2.455910 3.824130 4.968654 4.207082 1.098596 6.845762 3.464270 2.091408 4.551806 6.857630 6.435301 1.989755 5.918315 5.280239 0.000000 4.248797 2.820998 4.897202 5.203836 2.181656 2.835249 4.193311 5.242962 4.556206 3.227207 6.298845 6.611205 1.106659 7.335996 7.425532 5.642335 2.353134 4.874495 6.305301 3.365176 6.732943 7.289834 0.000000 4.251478 2.823889 4.903413 5.203260 2.181255 2.843784 4.201138 5.240909 4.553723 3.224875 6.306083 6.609603 1.106686 7.340740 7.426149 5.639258 2.364042 4.883425 6.302610 3.361861 6.743049 7.285338 1.778092 0.000000 4.818170 3.461755 5.812117 5.432131 2.180013 3.983348 5.369680 5.039029 3.988237 2.556468 7.232790 6.894459 1.101859 8.101147 7.930021 4.727289 3.684135 6.188264 6.010983 2.174689 7.828317 7.373790 1.788441 1.788425 0.000000 4.376615 5.716234 3.491276 4.388078 7.030035 5.784075 4.614704 5.747518 7.005389 7.507975 2.134779 3.483159 8.234481 1.096595 2.159423 8.237799 6.786435 4.780483 5.933478 8.606549 2.390465 4.245289 8.337516 8.343493 9.165270 0.000000 4.286040 5.762539 4.215001 3.520884 6.755171 6.386902 5.623368 4.478301 5.866860 6.776055 3.442945 2.102504 8.191175 2.143143 1.099744 6.788921 7.475472 6.190976 4.255659 7.821580 4.266559 2.292781 8.481886 8.480987 8.924400 2.392688 0.000000 5.284441 5.084511 6.756746 4.601706 4.126551 6.452173 7.306890 3.233866 2.179213 2.782986 7.767282 5.548932 5.017852 7.862692 6.923668 1.107031 6.929940 8.387184 3.343360 2.579751 8.769928 5.282615 5.870636 5.591080 4.675855 8.903544 7.496009 0.000000 5.089427 5.329764 6.525925 4.034533 4.724666 6.761122 7.357668 2.593415 2.193830 3.448426 7.304761 4.626003 5.924878 7.131885 5.998031 1.102353 7.441306 8.444525 2.180970 3.654288 8.377229 4.103924 6.610549 6.608491 5.798035 8.106030 6.395653 1.788536 0.000000 5.282680 5.081665 6.753557 4.603122 4.123104 6.447728 7.303022 3.236148 2.178719 2.779344 7.763744 5.553021 5.013398 7.861246 6.925965 1.106916 6.924885 8.382933 3.348163 2.574502 8.764607 5.291052 5.591057 5.863202 4.669709 8.901368 7.500445 1.777595 1.788762 0.000000 C16H14 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 0 0 0 0 192.17119999999994 AuxInfo=1/0/N:16,13,14,15,11,12,7,6,10,8,9,5,3,4,2,1/CRV: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:30C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3s6;s4;s8;s5s9;s3;s4;s5;s11;s12s14;s9;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7998744 0.4778794 0.3002866 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= 39718 LenC2= 7196 LenP2D= 24449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.56D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.960710428311 -617.053219665778 -0.092509237467 -617.176835441902 -0.123615776123 -617.147779283172 0.029056158730 -617.206441014797 -0.058661731625 -617.209326023056 -0.002885008259 -617.209570432498 -0.000244409443 -617.209665442361 -0.000095009863 -617.209672875070 -0.000007432709 -617.209703524649 -0.000030649579 -617.209701950741 0.000001573908 -617.209704081764 -0.000002131023 -617.209704068791 0.000000012974 -617.209704104127 -0.000000035337 -617.209704109090 -0.000000004962 -617.209704109193 -0.000000000103 -617.209704109238 -0.000000000045 -617.209704109227 0.000000000011 -617.209704109 18 6.139229543251e+02 -3.389832891640e+03 1.179620597583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208671. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.87D-15 1.08D-09 XBig12= 1.44D+03 2.89D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.87D-15 1.08D-09 XBig12= 3.35D+02 3.08D+00. 90 vectors produced by pass 2 Test12= 7.87D-15 1.08D-09 XBig12= 3.28D+00 1.99D-01. 90 vectors produced by pass 3 Test12= 7.87D-15 1.08D-09 XBig12= 1.22D-03 4.73D-03. 62 vectors produced by pass 4 Test12= 7.87D-15 1.08D-09 XBig12= 7.49D-08 3.39D-05. 12 vectors produced by pass 5 Test12= 7.87D-15 1.08D-09 XBig12= 1.03D-11 2.56D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.08D-09 XBig12= 3.31D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.683 -3.667 227.699 -0.068 -0.090 75.923 733.087 -15.100 592.182 -0.281 -0.348 119.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1822.300S 2017-07-13T12:25:48.000+02:00 -9.93817 -9.92867 -9.92736 -9.92718 -9.91457 -9.91372 -9.90482 -9.90390 -9.90285 -9.90175 -9.90018 -9.89734 -9.89560 -9.89258 -9.88599 -9.88521 -0.79834 -0.75694 -0.74919 -0.71687 -0.70829 -0.66400 -0.63364 -0.62508 -0.62072 -0.57736 -0.56079 -0.52958 -0.50120 -0.47841 -0.46292 -0.46117 -0.42223 -0.40880 -0.40046 -0.38560 -0.38160 -0.37140 -0.36353 -0.35836 -0.34731 -0.34487 -0.33671 -0.33484 -0.32446 -0.31175 -0.30783 -0.30626 -0.29437 -0.28899 -0.28098 -0.25302 -0.22982 -0.19549 -0.15513 -0.10626 -0.06419 -0.05078 0.03598 0.07623 0.07768 0.08073 0.09132 0.09323 0.10444 0.11159 0.12280 0.12798 0.13639 0.14262 0.14999 0.15248 0.15373 0.16216 0.17015 0.17620 0.17876 0.19179 0.20478 0.20875 0.22156 0.22456 0.22887 0.23734 0.24223 0.24994 0.25782 0.26334 0.26454 0.28178 0.28979 0.29904 0.30291 0.30811 0.31383 0.32049 0.32854 0.33757 0.34457 0.34847 0.36146 0.37046 0.37406 0.37656 0.37973 0.38835 0.38961 0.39049 0.39770 0.39998 0.40832 0.41040 0.42498 0.43308 0.43588 0.44590 0.45395 0.46830 0.47114 0.49607 0.49906 0.53464 0.53790 0.53832 0.55683 0.57341 0.58784 0.59322 0.61613 0.62693 0.63446 0.64588 0.66629 0.67812 0.70301 0.73752 0.77534 0.78168 0.83217 0.84322 0.85190 0.88206 0.89510 0.90913 0.94951 0.96543 0.96786 0.98831 0.99222 1.00964 1.01849 1.03087 1.05007 1.06516 1.07611 1.08481 1.09218 1.10247 1.13724 1.15453 1.18224 1.19120 1.21838 1.26200 1.27208 1.29233 1.32204 1.34520 1.37547 1.40961 1.44317 1.50865 22.26770 22.48499 22.51669 22.56623 22.58097 22.58239 22.62896 22.63475 22.65235 22.68832 22.70076 22.74503 22.77099 22.77977 22.78810 22.80652 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 27 28 29 30 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 H H H H H 0.031325 0.190050 0.402629 0.561660 0.395745 -0.457088 -0.518887 -0.706900 0.557942 -0.623186 -0.414024 -0.410039 -0.844273 -0.271816 -0.203794 -0.822531 0.249276 0.242493 0.195740 0.210898 0.225651 0.200365 0.236132 0.236288 0.237305 0.211223 0.201521 0.231654 0.223056 0.231585 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 C C C C C C C C C C C C C C C C 0.031325 0.190050 0.402629 0.561660 0.395745 -0.207812 -0.276394 -0.511160 0.557942 -0.412288 -0.188374 -0.209674 -0.134547 -0.060594 -0.002272 -0.136236 0.00000 -4.29388676e-01 -2.93858545e-01 -5.95447558e-04 2.90682825e+02 -3.66691724e+00 2.27698850e+02 -6.80020822e-02 -9.03324520e-02 7.59227743e+01 -7.9994 -0.0004 0.0003 0.0006 13.6469 14.8985 56.1203 86.9614 121.5167 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 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|A|A|A|A|A|A|A|A|A|A|A|A 56.0898 86.9553 121.5147 159.7636 192.1349 217.2877 236.5513 262.9065 273.9104 302.7851 317.2653 373.3483 385.4053 408.8242 476.0046 489.6500 504.8172 520.7433 555.0237 596.8179 628.2509 648.9357 681.1806 687.4168 725.9390 750.2131 782.6082 823.3034 856.5945 857.1728 868.7763 902.7281 903.2032 916.7114 939.3188 973.8325 982.2807 998.8565 1022.1627 1040.7013 1043.7349 1047.2058 1049.6008 1097.4630 1125.4968 1166.9960 1201.3007 1232.6683 1237.4733 1239.0142 1294.1070 1322.9184 1344.7649 1391.2288 1397.2148 1402.2201 1418.8249 1430.7652 1458.5914 1463.6518 1468.1765 1474.4471 1478.6281 1493.6262 1507.1734 1538.1776 1548.6465 1610.5178 1621.4687 1628.3170 2972.6818 2975.2589 3048.2983 3050.9225 3081.1594 3087.3591 3089.8965 3093.3385 3096.9756 3101.8728 3109.4266 3138.8957 3173.2399 3207.3590 3.5851 3.2944 1.1628 2.4830 2.8524 2.9595 1.2626 3.4257 3.7463 3.0359 5.3153 5.2522 3.1265 5.6999 4.9572 3.0851 5.1418 3.2597 4.3354 2.8147 4.1664 2.8649 4.8189 2.3509 6.0545 1.5688 1.5934 1.7512 1.8952 3.5372 1.3750 1.4097 5.3032 1.6706 4.9555 1.8474 1.3951 1.3526 2.3527 1.9459 1.5811 2.5516 1.6155 1.3159 2.9407 2.8930 2.5284 1.8509 1.6134 2.4079 2.3838 1.5008 2.1181 1.2228 1.2406 1.6782 2.2198 1.5263 1.8269 1.0472 1.0469 1.3547 1.3841 2.7426 2.5577 4.0410 4.5129 8.1497 5.2836 5.4901 1.0376 1.0378 1.0969 1.0966 1.0841 1.0870 1.0924 1.0971 1.0921 1.0900 1.0902 1.0948 1.0914 1.1007 0.0066 0.0147 0.0101 0.0373 0.0620 0.0823 0.0416 0.1395 0.1656 0.1640 0.3152 0.4313 0.2736 0.5613 0.6618 0.4358 0.7720 0.5208 0.7869 0.5907 0.9689 0.7108 1.3174 0.6545 1.8799 0.5202 0.5750 0.6994 0.8193 1.5313 0.6115 0.6769 2.5489 0.8272 2.5761 1.0323 0.7931 0.7951 1.4483 1.2417 1.0148 1.6487 1.0486 0.9338 2.1948 2.3214 2.1498 1.6570 1.4556 2.1779 2.3521 1.5476 2.2568 1.3945 1.4269 1.9441 2.6328 1.8409 2.2900 1.3218 1.3295 1.7351 1.7829 3.6049 3.4232 5.6331 6.3769 12.4544 8.1846 8.5764 5.4020 5.4125 6.0055 6.0142 6.0637 6.1048 6.1448 6.1850 6.1712 6.1793 6.2104 6.3556 6.4751 6.6715 0.0163 1.2768 1.0579 5.7873 0.1618 0.0393 0.2767 1.0757 2.6011 0.2801 1.1724 0.2652 3.3493 0.0143 0.2472 0.9976 0.1223 0.2682 0.3562 1.2778 0.9004 11.4583 0.2740 3.2846 1.4232 53.2500 31.3502 4.3955 25.9343 8.3825 20.9565 1.1487 9.5671 10.9282 8.0338 5.1435 3.3144 0.8451 0.2658 1.2983 2.3751 0.8334 22.9939 20.7721 0.1273 18.0444 3.9837 1.3743 3.0558 16.2435 10.6993 29.9286 4.8273 25.5855 23.7370 5.1688 3.9364 8.0366 50.2127 17.6131 10.7831 5.7726 17.1225 134.4551 21.4985 45.9901 24.8550 112.3286 178.3359 15.4076 32.6530 23.5895 17.4678 16.3343 5.8436 13.5148 2.8289 5.4028 13.6625 45.9097 57.0604 45.5998 10.7674 14.0114 6 6 6 6 6 6 6 6 6 6 6 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