Gaussian 09 GINC-KIMIK2066 CBGUSER 000101640 EM64L-G09RevD.01 27-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 400.06005119999975 0 1 AuxInfo=1/0/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22,23,24)/rA:24FFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;s1;s2s17;s3s4s17;s5s6s18;s7s8s19;s9s10s20s21;s11s12s13s17;s14s15s16s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17682.inp" -scrdir="/scratch/" chk=000101640.chk nprocshared=4 mem=3GB #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 000101640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 18 18 19 20 21 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 18 19 23 20 24 21 22 22 1.3702 1.37 1.3603 1.3557 1.3557 1.3604 1.3563 1.3552 1.3564 1.3553 1.34 1.3399 1.34 1.3399 1.3399 1.3399 1.5526 1.537 1.5322 1.537 1.5324 1.5205 1.5206 1.5175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 18 18 19 2 2 2 17 17 20 3 3 3 4 4 17 5 5 5 6 6 18 7 7 7 8 8 19 9 9 9 10 10 20 11 11 11 12 12 13 14 14 14 15 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 23 19 23 23 17 20 24 20 24 24 4 17 21 17 21 21 6 18 22 18 22 22 8 19 22 19 22 22 10 20 21 20 21 21 12 13 17 13 17 17 15 16 18 16 18 18 108.3686 107.5523 105.1131 111.3692 112.2286 111.8445 108.3821 107.5527 105.0954 111.3614 112.2343 111.85 105.9745 109.0761 108.2796 110.293 109.7496 113.1906 105.9826 110.2937 109.7503 109.0798 108.2705 113.1869 106.3834 109.8019 109.3329 109.7408 109.7054 111.7314 106.396 109.7901 109.327 109.7553 109.6956 111.7322 109.1039 109.089 109.8501 109.0954 109.842 109.8391 109.1116 109.0917 109.8384 109.1066 109.8411 109.8306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 19 19 19 23 23 23 1 1 1 18 18 18 23 23 23 1 1 1 18 18 18 19 19 19 2 2 2 17 17 17 24 24 24 2 2 2 17 17 17 20 20 20 3 3 3 4 4 4 17 17 17 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 19 19 19 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 20 24 2 20 24 2 20 24 3 4 21 3 4 21 3 4 21 11 12 13 11 12 13 11 12 13 5 6 22 5 6 22 5 6 22 14 15 16 14 15 16 14 15 16 7 8 22 7 8 22 7 8 22 9 10 21 9 10 21 9 10 21 9 10 20 9 10 20 9 10 20 -73.2031 168.6838 42.4117 168.6881 50.575 -75.6971 42.4217 -75.6914 158.0366 -50.2964 65.7018 -170.9069 68.3027 -175.6991 -52.3078 -165.2198 -49.2217 74.1696 177.5825 -62.4049 57.5902 60.0021 -179.9854 -59.9902 -66.0065 54.0061 174.0012 65.6834 -50.3272 -170.9265 -175.7052 68.2841 -52.3152 -49.2219 -165.2326 74.1681 177.5829 -62.4031 57.6 59.9939 -179.9921 -59.989 -66.0132 54.0009 174.0039 171.5342 54.9369 -66.9794 56.2858 -60.3116 177.7722 -67.4042 175.9985 54.0822 56.3116 -60.3027 177.7829 171.5651 54.9508 -66.9636 -67.3772 176.0085 54.0941 -170.5796 -54.2671 67.6817 -54.2733 62.0392 -176.0121 67.6633 -176.0242 -54.0755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10440 NPrTT= 57120 LenC2= 9152 LenP2D= 30327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.50D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00506 0.00578 0.00738 0.00949 0.02618 0.02855 0.04246 0.04614 0.04887 0.05729 0.06443 0.06639 0.07062 0.07415 0.07652 0.08022 0.08041 0.08346 0.08575 0.08720 0.09179 0.09480 0.11614 0.12528 0.12827 0.12950 0.13623 0.14148 0.15026 0.16427 0.19016 0.19685 0.20476 0.22048 0.23628 0.24233 0.25000 0.25001 0.25520 0.26474 0.28021 0.28287 0.28441 0.29212 0.29938 0.30092 0.32155 0.37085 0.40912 0.44421 0.50460 0.50956 0.52876 0.53403 0.53694 0.53842 0.53897 0.53921 0.54185 0.54847 0.57210 0.57212 0.57225 0.57373 0.66814 RFO step: Lambda=-2.27349800D-06. 1 2 3 0.00216034 0.00000394 0.00000000 0.00000377 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 2.71484 2.71483 2.67818 2.65404 2.65403 2.67818 2.67215 2.65313 2.67216 2.65313 2.64295 2.64098 2.63856 2.64295 2.64099 2.63855 3.03798 3.01780 3.00734 3.01789 3.00732 2.96043 2.96040 2.94706 1.90195 1.81183 1.79282 1.97347 1.96329 2.00168 1.90219 1.81190 1.79289 1.97346 1.96273 2.00195 1.86304 1.86599 1.86353 1.93596 1.88167 2.04441 1.86300 1.93619 1.88163 1.86599 1.86349 2.04430 1.88315 1.89988 1.90760 1.90050 1.91120 1.95993 1.88317 1.89985 1.90764 1.90051 1.91119 1.95990 1.88692 1.90371 1.95377 1.85654 1.93724 1.92262 1.88699 1.90361 1.95369 1.85660 1.93755 1.92236 -1.60691 2.67090 0.36916 2.67114 0.66577 -1.63597 0.36924 -1.63612 2.34532 -0.72537 1.29950 -2.81374 1.33315 -2.92516 -0.75522 -2.66719 -0.64232 1.52762 3.08714 -1.08585 0.96575 1.04488 -3.12812 -1.07652 -1.24290 0.86729 2.91889 1.29882 -0.72612 -2.81437 -2.92551 1.33273 -0.75552 -0.64324 -2.66818 1.52675 3.09014 -1.08261 0.96910 1.04781 -3.12494 -1.07323 -1.23966 0.87078 2.92249 2.94600 0.89713 -1.22252 0.94958 -1.09929 3.06425 -1.24751 2.98680 0.86716 0.95005 -1.09883 3.06473 2.94638 0.89750 -1.22212 -1.24723 2.98707 0.86745 -2.94903 -0.88955 1.22395 -0.88959 1.16990 -2.99979 1.22392 -2.99978 -0.88628 0.00014 0.00015 -0.00006 0.00010 0.00013 -0.00006 0.00019 0.00009 0.00018 0.00009 0.00049 -0.00001 0.00013 0.00050 -0.00002 0.00014 -0.00011 0.00014 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00009 0.00005 -0.00003 0.00004 0.00005 -0.00030 0.00022 -0.00010 0.00008 0.00003 0.00003 0.00006 -0.00011 -0.00001 0.00001 0.00001 0.00014 -0.00008 -0.00008 0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00005 -0.00001 -0.00003 0.00000 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00010 -0.00006 0.00012 0.00015 -0.00027 0.00003 0.00006 -0.00004 0.00010 -0.00011 -0.00004 0.00007 0.00001 0.00008 0.00004 -0.00001 0.00005 -0.00002 -0.00008 -0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00010 0.00006 -0.00016 -0.00009 -0.00014 -0.00005 -0.00002 0.00005 0.00001 0.00005 0.00012 0.00003 0.00007 0.00014 0.00005 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00008 -0.00005 0.00005 -0.00001 0.00002 0.00005 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00009 -0.00004 -0.00008 -0.00004 0.00001 -0.00002 -0.00005 0.00000 -0.00004 0.00019 0.00019 0.00014 0.00006 0.00006 0.00014 -0.00006 0.00007 -0.00006 0.00006 -0.00034 0.00011 0.00005 -0.00034 0.00011 0.00006 0.00024 0.00005 0.00017 0.00002 0.00017 0.00003 0.00004 0.00015 0.00022 0.00025 0.00007 0.00008 -0.00007 -0.00047 0.00011 0.00022 0.00005 0.00008 0.00014 -0.00056 0.00004 0.00015 -0.00003 -0.00004 0.00003 -0.00014 0.00006 -0.00011 0.00005 0.00014 -0.00002 -0.00009 -0.00007 -0.00012 0.00008 0.00003 0.00011 -0.00003 -0.00008 -0.00010 0.00007 0.00002 0.00011 -0.00002 -0.00035 -0.00005 0.00024 0.00017 -0.00006 0.00005 -0.00037 -0.00001 0.00026 0.00014 -0.00016 0.00014 0.00065 0.00027 0.00086 0.00016 -0.00023 0.00037 0.00083 0.00044 0.00104 -0.00039 -0.00028 -0.00038 0.00006 0.00018 0.00007 -0.00042 -0.00030 -0.00041 0.00256 0.00223 0.00243 0.00229 0.00196 0.00216 0.00270 0.00237 0.00257 0.00001 -0.00008 -0.00010 0.00032 0.00023 0.00021 0.00006 -0.00002 -0.00004 0.00150 0.00109 0.00124 0.00127 0.00086 0.00102 0.00155 0.00114 0.00129 0.00016 0.00030 0.00017 0.00011 0.00025 0.00011 0.00024 0.00038 0.00025 -0.00008 0.00006 -0.00007 -0.00001 0.00014 0.00000 0.00010 0.00025 0.00011 -0.00061 -0.00060 -0.00051 -0.00058 -0.00058 -0.00049 -0.00050 -0.00049 -0.00040 -0.00032 -0.00029 -0.00054 -0.00004 -0.00001 -0.00054 0.00049 -0.00010 0.00048 -0.00010 0.00159 -0.00044 -0.00007 0.00160 -0.00045 -0.00006 0.00008 0.00038 -0.00052 0.00018 -0.00055 -0.00007 -0.00001 -0.00015 0.00005 -0.00005 0.00005 -0.00021 -0.00080 0.00101 -0.00055 -0.00016 -0.00005 -0.00012 0.00051 0.00025 -0.00001 0.00026 -0.00003 0.00019 0.00000 -0.00038 0.00012 -0.00038 0.00006 0.00028 0.00005 -0.00009 0.00047 -0.00001 -0.00026 0.00004 -0.00006 -0.00016 0.00040 0.00007 -0.00032 0.00001 -0.00004 -0.00009 0.00028 -0.00013 -0.00059 0.00012 0.00082 -0.00045 0.00016 0.00014 -0.00051 -0.00001 0.00008 0.00016 -0.00019 0.00042 -0.00030 -0.00005 0.00057 -0.00015 -0.00055 0.00007 -0.00065 -0.00102 -0.00078 -0.00093 -0.00109 -0.00086 -0.00101 -0.00149 -0.00126 -0.00141 0.00160 0.00213 0.00249 0.00189 0.00242 0.00278 0.00201 0.00253 0.00289 0.00096 0.00086 0.00063 0.00014 0.00004 -0.00018 0.00100 0.00090 0.00068 -0.00495 -0.00503 -0.00489 -0.00451 -0.00460 -0.00446 -0.00506 -0.00515 -0.00501 0.00144 0.00087 0.00101 0.00147 0.00089 0.00104 0.00151 0.00094 0.00108 0.00011 -0.00042 -0.00031 0.00030 -0.00023 -0.00012 0.00064 0.00012 0.00023 -0.00121 -0.00093 -0.00101 -0.00083 -0.00055 -0.00063 -0.00092 -0.00064 -0.00073 -0.00012 -0.00010 -0.00039 0.00002 0.00005 -0.00040 0.00043 -0.00004 0.00042 -0.00003 0.00125 -0.00033 -0.00002 0.00126 -0.00034 0.00000 0.00033 0.00043 -0.00035 0.00020 -0.00037 -0.00003 0.00003 0.00000 0.00027 0.00021 0.00012 -0.00013 -0.00087 0.00054 -0.00043 0.00006 0.00001 -0.00004 0.00065 -0.00031 0.00003 0.00041 -0.00005 0.00015 0.00003 -0.00052 0.00017 -0.00049 0.00011 0.00042 0.00003 -0.00018 0.00039 -0.00012 -0.00017 0.00007 0.00005 -0.00019 0.00032 -0.00004 -0.00025 0.00003 0.00006 -0.00011 -0.00007 -0.00018 -0.00036 0.00028 0.00076 -0.00040 -0.00021 0.00013 -0.00025 0.00013 -0.00008 0.00030 0.00046 0.00069 0.00057 0.00012 0.00034 0.00022 0.00028 0.00051 0.00039 -0.00141 -0.00106 -0.00132 -0.00103 -0.00068 -0.00094 -0.00191 -0.00156 -0.00182 0.00416 0.00436 0.00492 0.00418 0.00438 0.00494 0.00470 0.00490 0.00546 0.00097 0.00078 0.00053 0.00046 0.00027 0.00003 0.00106 0.00088 0.00063 -0.00345 -0.00394 -0.00365 -0.00324 -0.00374 -0.00344 -0.00351 -0.00401 -0.00371 0.00161 0.00116 0.00118 0.00158 0.00114 0.00115 0.00176 0.00131 0.00133 0.00003 -0.00035 -0.00038 0.00029 -0.00009 -0.00012 0.00074 0.00036 0.00034 -0.00182 -0.00153 -0.00153 -0.00141 -0.00113 -0.00112 -0.00142 -0.00114 -0.00113 2.71472 2.71473 2.67779 2.65406 2.65408 2.67778 2.67258 2.65309 2.67257 2.65310 2.64420 2.64065 2.63854 2.64421 2.64064 2.63855 3.03831 3.01822 3.00699 3.01809 3.00695 2.96040 2.96044 2.94706 1.90221 1.81203 1.79294 1.97334 1.96243 2.00222 1.90175 1.81195 1.79290 1.97342 1.96338 2.00164 1.86307 1.86640 1.86348 1.93611 1.88170 2.04389 1.86317 1.93570 1.88174 1.86641 1.86353 2.04412 1.88355 1.89976 1.90742 1.90057 1.91125 1.95974 1.88349 1.89982 1.90739 1.90054 1.91126 1.95979 1.88686 1.90353 1.95341 1.85682 1.93800 1.92221 1.88678 1.90374 1.95344 1.85673 1.93747 1.92266 -1.60645 2.67159 0.36973 2.67126 0.66611 -1.63575 0.36953 -1.63561 2.34571 -0.72678 1.29844 -2.81506 1.33212 -2.92584 -0.75616 -2.66910 -0.64388 1.52581 3.09131 -1.08150 0.97067 1.04906 -3.12374 -1.07158 -1.23819 0.87219 2.92435 1.29979 -0.72534 -2.81383 -2.92505 1.33301 -0.75549 -0.64217 -2.66731 1.52739 3.08669 -1.08656 0.96545 1.04457 -3.12868 -1.07667 -1.24317 0.86677 2.91877 2.94760 0.89829 -1.22134 0.95116 -1.09815 3.06540 -1.24576 2.98811 0.86848 0.95008 -1.09919 3.06435 2.94667 0.89741 -1.22224 -1.24649 2.98744 0.86779 -2.95084 -0.89108 1.22242 -0.89100 1.16877 -3.00092 1.22251 -3.00091 -0.88741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000095 0.009032 0.002160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.955620e-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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 18 18 19 20 21 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 18 19 23 20 24 21 22 22 1.4366 1.4366 1.4172 1.4045 1.4045 1.4172 1.414 1.404 1.414 1.404 1.3986 1.3975 1.3963 1.3986 1.3976 1.3963 1.6076 1.5969 1.5914 1.597 1.5914 1.5666 1.5666 1.5595 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 18 18 19 2 2 2 17 17 20 3 3 3 4 4 17 5 5 5 6 6 18 7 7 7 8 8 19 9 9 9 10 10 20 11 11 11 12 12 13 14 14 14 15 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 19 23 19 23 23 17 20 24 20 24 24 4 17 21 17 21 21 6 18 22 18 22 22 8 19 22 19 22 22 10 20 21 20 21 21 12 13 17 13 17 17 15 16 18 16 18 18 108.9735 103.81 102.7211 113.0718 112.4885 114.6879 108.9873 103.8142 102.725 113.0712 112.4562 114.7035 106.7442 106.9132 106.7726 110.9226 107.8118 117.1363 106.7419 110.9355 107.8097 106.9133 106.7704 117.1296 107.8966 108.855 109.2973 108.8908 109.5037 112.2957 107.8976 108.8535 109.2996 108.8912 109.5034 112.294 108.1128 109.0748 111.9426 106.3716 110.9956 110.1578 108.1165 109.0688 111.9383 106.3752 111.0135 110.1433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 1 1 19 19 19 23 23 23 1 1 1 18 18 18 23 23 23 1 1 1 18 18 18 19 19 19 2 2 2 17 17 17 24 24 24 2 2 2 17 17 17 20 20 20 3 3 3 4 4 4 17 17 17 5 5 5 6 6 6 18 18 18 7 7 7 8 8 8 19 19 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 20 24 2 20 24 2 20 24 3 4 21 3 4 21 3 4 21 11 12 13 11 12 13 11 12 13 5 6 22 5 6 22 5 6 22 14 15 16 14 15 16 14 15 16 7 8 22 7 8 22 7 8 22 9 10 21 9 10 21 9 10 21 9 10 20 9 10 20 9 10 -92.0693 153.0315 21.1514 153.045 38.1458 -93.7343 21.1562 -93.743 134.3769 -41.5608 74.4559 -161.2156 76.384 -167.5993 -43.2708 -152.8188 -36.8021 87.5264 176.8804 -62.2148 55.3332 59.867 -179.2282 -61.6802 -71.2126 49.6921 167.2402 74.4172 -41.6036 -161.2514 -167.6193 76.3599 -43.2878 -36.8549 -152.8757 87.4766 177.0519 -62.0291 55.5254 60.035 -179.046 -61.4915 -71.0272 49.8918 167.4463 168.7932 51.4015 -70.0451 54.407 -62.9847 175.5686 -71.4773 171.131 49.6844 54.4338 -62.9585 175.5962 168.8153 51.423 -70.0223 -71.4611 171.1466 49.7013 -168.9669 -50.9672 70.1272 -50.9695 67.0301 -171.8755 70.1257 -171.8746 -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 = 0.0|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.06005119999975 AuxInfo=1/0/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22,23,24)/rA:24FFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;s1;s2s17;s3s4s17;s5s6s18;s7s8s19;s9s10s20s21;s11s12s13s17;s14s15s16s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.871089 0.000000 2.636023 4.251288 0.000000 2.795448 4.733207 2.168711 0.000000 4.733163 2.795247 4.478376 5.474399 0.000000 4.251243 2.636356 4.421045 4.477881 2.168898 0.000000 4.245252 4.435631 3.514199 2.719038 4.168598 2.683034 0.000000 4.691806 5.469204 2.680699 2.752942 4.701927 4.155757 2.170977 0.000000 4.434927 4.244693 2.683003 4.168405 2.719169 3.514227 3.513229 2.689209 0.000000 5.469217 4.692046 4.155854 4.701746 2.753214 2.681026 2.689056 2.764101 2.171259 0.000000 3.488072 3.124331 4.239998 3.328474 4.075165 2.121628 2.207959 4.144924 4.587018 4.021474 0.000000 2.699890 4.020493 3.990399 2.430101 5.668051 4.111818 3.288300 4.611386 5.520741 5.582270 2.183196 0.000000 2.654579 2.435206 4.690104 4.034718 4.760371 3.428100 4.165293 5.681708 5.598517 5.685108 2.183070 2.183072 0.000000 3.123961 3.487670 2.122204 4.075432 3.328671 4.240083 4.587271 4.021462 2.207475 4.144967 4.876524 5.193753 4.980404 0.000000 4.020405 2.699596 4.112401 5.668334 2.430371 3.990815 5.521215 5.582385 3.287989 4.611628 5.193889 6.016906 4.974671 2.183205 0.000000 2.434953 2.654207 3.428398 4.760594 4.034822 4.690205 5.598928 5.684980 4.164711 5.681783 4.980495 4.974606 4.121946 2.182931 2.183110 0.000000 1.370194 2.372553 2.362072 2.375999 3.740702 2.975931 2.987046 3.727337 3.546430 4.208866 2.353249 2.353051 2.353082 2.910471 3.728969 2.910270 0.000000 2.372467 1.370047 2.976141 3.740739 2.376043 2.362203 3.546937 4.208861 2.986629 3.727544 2.910543 3.728824 2.910227 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0.36632 0.39065 1.13099 0.86118 1.03196 0.90937 1.30870 1.42738 1.19713 0.39840 0.46432 0.35728 1.13098 0.86121 1.03148 0.90900 1.14882 1.42856 1.35435 0.31109 0.46472 0.45026 1.13098 0.86121 1.03148 0.90900 1.14886 1.42854 1.35432 0.31114 0.46471 0.45024 1.13099 0.86118 1.03197 0.90938 1.30855 1.42739 1.19724 0.39835 0.46434 0.35738 1.13098 0.86120 1.03139 0.90947 1.25149 1.41669 1.26639 0.37386 0.47557 0.37466 1.13099 0.86121 1.03146 0.91119 1.41435 1.19633 1.31886 0.47564 0.34802 0.41298 1.13098 0.86120 1.03139 0.90948 1.25163 1.41661 1.26630 0.37394 0.47558 0.37466 1.13099 0.86121 1.03147 0.91120 1.41451 1.19608 1.31893 0.47569 0.34793 0.41305 1.13099 0.86118 1.03247 0.90370 1.42105 1.26717 1.25501 0.48143 0.37277 0.37537 1.13098 0.86121 1.03368 0.89520 1.16822 1.41690 1.35242 0.31480 0.48155 0.42966 1.13098 0.86120 1.03381 0.89561 1.41917 1.16662 1.35094 0.47438 0.31690 0.43523 1.13099 0.86118 1.03246 0.90368 1.42106 1.26716 1.25506 0.48143 0.37273 0.37536 1.13098 0.86121 1.03368 0.89519 1.16827 1.41689 1.35238 0.31482 0.48155 0.42964 1.13098 0.86120 1.03381 0.89560 1.41926 1.16657 1.35096 0.47442 0.31678 0.43522 1.17429 0.81374 0.75125 0.52085 0.92113 0.80253 0.84055 0.07721 0.05605 0.05075 1.17429 0.81374 0.75125 0.52088 0.92110 0.80252 0.84058 0.07733 0.05594 0.05075 1.17442 0.81378 0.78281 0.36765 0.71155 0.96414 0.80272 0.02940 0.07885 0.08127 1.17442 0.81378 0.78280 0.36774 0.71153 0.96412 0.80269 0.02940 0.07882 0.08128 1.17441 0.81381 0.79099 0.34647 0.86136 0.83318 0.79456 0.08074 0.06835 0.04514 1.17441 0.81381 0.79098 0.34654 0.86144 0.83302 0.79456 0.08071 0.06835 0.04516 1.17454 0.81388 0.81789 0.18363 0.83978 0.75393 0.81058 0.08102 0.07594 0.08533 1.17454 0.81388 0.81790 0.18352 0.83986 0.75388 0.81060 0.08101 0.07595 0.08535 0.0011 0.0173 -0.0002 0.0173 -134.3625 -135.6453 -135.2673 -0.0002 0.9407 0.0005 0.7292 -0.5536 -0.1756 -0.0002 0.9407 0.0005 0.0154 1.6259 -0.0011 0.0033 1.7529 0.0045 0.0042 1.5571 -0.0008 0.5964 -1934.8115 -1809.2352 -1134.2867 0.0226 18.8301 -0.0084 0.0077 6.3650 -0.0007 -619.4681 -508.4033 -491.1974 -0.0076 0.5240 -0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.06005119999975 AuxInfo=1/0/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22,23,24)/rA:24FFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;s1;s2s17;s3s4s17;s5s6s18;s7s8s19;s9s10s20s21;s11s12s13s17;s14s15s16s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.207321 0.000000 2.546909 4.525321 0.000000 2.940561 4.867584 2.264496 0.000000 4.867620 2.940475 4.604968 5.624357 0.000000 4.525094 2.547412 4.585412 4.604147 2.264459 0.000000 4.485238 4.481939 3.620999 2.741149 4.332719 2.812961 0.000000 4.759539 5.630034 2.694871 2.818709 4.815529 4.316999 2.278337 0.000000 4.481293 4.484963 2.813382 4.332968 2.741314 3.620991 3.644109 2.745203 0.000000 5.629816 4.759808 4.317256 4.815532 2.818406 2.695018 2.745129 2.893245 2.278355 0.000000 3.630988 2.946474 4.541658 3.452216 4.612900 2.688958 2.837222 4.755223 5.176276 4.690556 0.000000 2.786114 4.111407 4.072901 2.520910 6.068156 4.606895 3.803739 5.003485 5.875367 6.054537 2.263738 0.000000 2.701715 2.546431 4.788703 4.166157 5.252764 4.076048 4.726630 6.094886 5.979974 6.231354 2.276394 2.236677 0.000000 2.948160 3.631066 2.689431 4.613561 3.450574 4.540435 5.175208 4.688764 2.833886 4.752455 5.328821 5.428041 4.948084 0.000000 4.109814 2.784617 4.608322 6.068713 2.524729 4.074930 5.877207 6.056719 3.806572 5.006653 5.426679 6.203228 4.955268 2.263792 0.000000 2.541626 2.703391 4.071862 5.248741 4.168369 4.789660 5.978282 6.228178 4.724667 6.094312 4.945735 4.954177 3.690609 2.276304 2.236731 0.000000 1.436632 2.480168 2.423976 2.474798 3.891621 3.169562 3.189883 3.882609 3.705876 4.393777 2.480337 2.465662 2.452266 3.067084 3.887319 3.046784 0.000000 2.479961 1.436626 3.169791 3.891433 2.475026 2.424017 3.706030 4.393697 3.189602 3.882614 3.066228 3.887508 3.049551 2.480264 2.465921 2.452041 1.607628 0.000000 2.389443 3.854450 1.417232 1.404459 4.289462 3.613298 2.426012 2.418592 3.072064 3.811617 3.210925 2.995215 3.877949 3.369914 4.745674 4.231100 1.596950 2.673366 0.000000 3.854287 2.389546 3.613720 4.289274 1.404454 1.417232 3.071997 3.811590 2.425980 2.418587 3.369848 4.744715 4.234608 3.209360 2.997601 3.878374 2.673397 1.596999 3.016195 0.000000 3.823434 4.272929 2.396697 2.402659 3.796576 3.029122 1.414042 1.403977 2.426788 2.421827 3.477403 4.044880 4.828658 3.998869 5.050915 5.190745 2.699374 3.127426 1.566593 2.596129 0.000000 4.272630 3.823551 3.029447 3.796610 2.402611 2.396651 2.426752 2.421831 1.414045 1.403978 4.000278 5.048952 5.193211 3.474992 4.047606 4.827423 3.127441 2.699307 2.596167 1.566579 1.559516 0.000000 2.367152 2.735754 3.816743 2.899867 4.813571 3.412990 3.411752 4.790657 5.073331 5.208080 1.398591 1.397545 1.396265 4.586969 4.994871 4.005180 1.591414 2.659744 2.684364 3.561008 3.566240 4.186469 0.000000 2.734622 2.367205 3.412461 4.812878 2.900894 3.817152 5.073123 5.207350 3.411029 4.790517 4.585837 4.995130 4.006865 1.398587 1.397550 1.396261 2.659236 1.591405 3.560375 2.684632 4.185962 3.565928 3.914873 0.000000 0.2896322 0.2843555 0.2203896 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= 232 232 233 233 233 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 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= 10440 NPrTT= 57120 LenC2= 8930 LenP2D= 29374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.77D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1900.01870479947 -1899.89429999614 0.124404803331 -1900.38167278912 -0.487372792979 -1900.39209962035 -0.010426831235 -1900.39730777473 -0.005208154373 -1900.39758305295 -0.000275278224 -1900.39759028782 -0.000007234865 -1900.39726612082 0.000324166997 -1900.39726877062 -0.000002649806 -1900.39726870230 0.000000068324 -1900.39726934031 -0.000000638009 -1900.39726935697 -0.000000016658 -1900.39726935778 -0.000000000811 -1900.39726935780 -0.000000000022 -1900.39726935778 0.000000000018 -1900.39726936 15 1.896206611380e+03 -1.061173522194e+04 3.763519967167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194278 IEndB= 194278 NGot= 402653184 MDV= 402533387 LenX= 402533387 LenY= 402475346 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38239241e-04 6.80525315e-03 -6.04189289e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 -0.006189092 0.033805515 0.033054661 0.006211464 0.033888942 -0.033141271 0.003381533 -0.007972728 0.041838406 -0.042046983 -0.004990356 0.015885207 0.041998932 -0.005057030 -0.015892086 -0.003275988 -0.007979535 -0.041822490 -0.031971582 -0.018712883 -0.026164793 0.000532220 -0.034270098 0.030721037 0.031882128 -0.018824750 0.026075602 -0.000555215 -0.034215835 -0.030677365 -0.032589949 -0.007802256 -0.039115174 -0.047990682 0.006379928 0.020349478 -0.002007030 0.047563833 -0.020570570 0.032549248 -0.007911130 0.039229947 0.048008313 0.006290544 -0.020350888 0.002115083 0.047654389 0.020601374 0.010171785 -0.017278970 -0.012219055 -0.010119701 -0.017343255 0.012274544 0.000877757 0.003306076 -0.013564357 -0.000883832 0.003245553 0.013558792 0.008067118 0.003255526 0.004331997 -0.008034404 0.003260594 -0.004301076 0.018238617 -0.003116819 0.011427776 -0.018369740 -0.003175257 -0.011529696 0.048008313 0.023419795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1900.49214646793 -1900.49223574323 -0.000089275303 -1900.49223399947 0.000001743765 -1900.49223697949 -0.000002980021 -1900.49223698144 -0.000000001949 -1900.49223699322 -0.000000011788 -1900.49223699366 -0.000000000440 -1900.49223699369 -0.000000000028 -1900.49223699 8 1.892935381632e+03 -1.029895216583e+04 3.609582930526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194278 IEndB= 194278 NGot= 402653184 MDV= 402533387 LenX= 402533387 LenY= 402475346 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.367949 -24.367935 -24.366040 -24.366033 -24.365092 -24.365053 -24.365010 -24.365009 -24.363935 -24.363930 -24.360596 -24.360565 -24.360258 -24.360219 -24.360135 -24.360103 -10.225815 -10.225799 -10.181591 -10.181573 -10.177211 -10.177151 -10.140571 -10.140531 -1.260312 -1.257439 -1.248257 -1.237209 -1.224440 -1.216723 -1.195585 -1.189258 -1.181919 -1.179974 -1.177932 -1.175477 -1.174186 -1.172493 -1.170681 -1.169751 -0.879728 -0.814948 -0.801056 -0.747612 -0.710922 -0.680289 -0.677547 -0.627065 -0.624202 -0.609280 -0.603824 -0.597510 -0.589540 -0.587223 -0.581757 -0.575331 -0.572160 -0.564636 -0.564092 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24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13105 0.86118 1.03145 0.93329 1.42588 1.26319 1.20936 0.47817 0.40913 0.38287 1.13105 0.86118 1.03145 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-0.106911 -0.113606 -0.112875 -0.113598 -0.112880 -0.119552 -0.106537 -0.106959 -0.119559 -0.106541 -0.106924 0.057720 0.057792 0.226553 0.226546 0.222725 0.222681 0.391191 0.391178 0.00000 5.80337374e-05 -9.84375275e-02 -2.06025609e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.2502 -0.0005 0.2502 -136.1532 -136.8413 -137.1971 -0.0005 0.4436 -0.0009 0.5773 -0.1108 -0.4666 -0.0005 0.4436 -0.0009 0.0053 1.4082 0.0081 -0.0018 1.4556 0.0023 0.0003 2.2950 -0.0033 0.6654 -2125.8329 -2216.3372 -1142.9798 0.0552 50.2687 0.0582 -0.0369 37.0087 -0.0107 -719.0988 -541.2994 -558.3147 -0.0031 13.5284 0.0161 0 -1900.492237 8.607E-9 1.302E-4 0.429243,-0.0823508,-0.3468922,-0.0003467,0.3298204,-0.0006471 C01 [X(C8F16)] 0.000058 -0.0984375 -0.000206 @ -0.000029825 0.000117797 0.000073525 -0.000101518 0.000169274 -0.000041909 -0.000007608 -0.000030666 -0.000074765 -0.000099374 -0.000103822 0.000035127 0.000149723 0.000001461 0.000030289 0.000012854 -0.000020227 0.000071132 -0.000114990 0.000102643 -0.000172248 -0.000007399 -0.000065611 0.000055435 0.000103482 0.000074285 0.000161777 0.000007802 -0.000066064 -0.000056802 -0.000043089 -0.000305434 -0.000393627 -0.000015188 0.000010556 -0.000056007 0.000215355 0.000073912 -0.000076802 0.000052207 -0.000312172 0.000398127 -0.000035460 -0.000081671 -0.000005861 -0.000077014 0.000131923 0.000029625 0.000078059 -0.000008385 0.000068019 -0.000056463 -0.000037012 -0.000071310 0.000101629 -0.000049398 0.000075023 -0.000128867 -0.000035179 -0.000054309 0.000009505 0.000016918 0.000105539 -0.000003929 0.000016824 -0.000093897 -0.000054084 0.000187410 0.000330863 0.000044193 0.000212639 -0.000336945 400.06005119999975 AuxInfo=1/0/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22,23,24)/rA:24FFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;s1;s2s17;s3s4s17;s5s6s18;s7s8s19;s9s10s20s21;s11s12s13s17;s14s15s16s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000101640 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8F16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.06005119999975 0 1 AuxInfo=1/0/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22,23,24)/rA:24FFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;s1;s2s17;s3s4s17;s5s6s18;s7s8s19;s9s10s20s21;s11s12s13s17;s14s15s16s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18253.inp" -scrdir="/scratch/" chk=000101640-Freq.chk nprocshared=4 mem=3GB #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 000101640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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| 0.000337 0.000124 0.019519 0.006224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.043763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2895.9415716272 240 576 240 96 96 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 0 400.06005119999975 AuxInfo=1/0/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22,23,24)/rA:24FFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;s1;s2s17;s3s4s17;s5s6s18;s7s8s19;s9s10s20s21;s11s12s13s17;s14s15s16s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.207320 0.000000 2.546908 4.525321 0.000000 2.940561 4.867584 2.264497 0.000000 4.867619 2.940475 4.604969 5.624358 0.000000 4.525094 2.547413 4.585412 4.604147 2.264459 0.000000 4.485237 4.481939 3.620999 2.741148 4.332720 2.812962 0.000000 4.759538 5.630034 2.694871 2.818709 4.815529 4.316999 2.278336 0.000000 4.481293 4.484963 2.813382 4.332969 2.741314 3.620991 3.644109 2.745203 0.000000 5.629815 4.759808 4.317256 4.815532 2.818407 2.695018 2.745130 2.893245 2.278355 0.000000 3.630988 2.946474 4.541658 3.452215 4.612900 2.688958 2.837221 4.755223 5.176276 4.690556 0.000000 2.786114 4.111408 4.072902 2.520910 6.068157 4.606896 3.803740 5.003486 5.875368 6.054538 2.263739 0.000000 2.701715 2.546431 4.788703 4.166157 5.252764 4.076048 4.726630 6.094886 5.979974 6.231355 2.276395 2.236678 0.000000 2.948159 3.631066 2.689431 4.613561 3.450574 4.540435 5.175208 4.688764 2.833887 4.752456 5.328821 5.428041 4.948084 0.000000 4.109814 2.784617 4.608322 6.068714 2.524729 4.074930 5.877207 6.056720 3.806572 5.006654 5.426679 6.203228 4.955268 2.263793 0.000000 2.541626 2.703391 4.071863 5.248741 4.168369 4.789660 5.978282 6.228178 4.724667 6.094312 4.945735 4.954177 3.690609 2.276304 2.236731 0.000000 1.436631 2.480167 2.423976 2.474798 3.891621 3.169563 3.189883 3.882609 3.705877 4.393777 2.480337 2.465662 2.452266 3.067084 3.887319 3.046784 0.000000 2.479959 1.436626 3.169790 3.891432 2.475027 2.424018 3.706030 4.393697 3.189603 3.882615 3.066228 3.887508 3.049551 2.480264 2.465921 2.452041 1.607628 0.000000 2.389443 3.854449 1.417233 1.404459 4.289462 3.613297 2.426011 2.418591 3.072064 3.811616 3.210924 2.995216 3.877949 3.369914 4.745674 4.231100 1.596950 2.673366 0.000000 3.854286 2.389546 3.613720 4.289274 1.404454 1.417232 3.071998 3.811590 2.425980 2.418587 3.369848 4.744715 4.234609 3.209360 2.997600 3.878374 2.673398 1.596999 3.016195 0.000000 3.823434 4.272929 2.396698 2.402659 3.796577 3.029122 1.414042 1.403976 2.426788 2.421826 3.477404 4.044882 4.828659 3.998869 5.050916 5.190746 2.699374 3.127427 1.566593 2.596129 0.000000 4.272630 3.823550 3.029448 3.796610 2.402612 2.396650 2.426752 2.421831 1.414046 1.403978 4.000278 5.048952 5.193211 3.474992 4.047606 4.827422 3.127441 2.699308 2.596166 1.566579 1.559516 0.000000 2.367152 2.735754 3.816743 2.899867 4.813571 3.412990 3.411751 4.790656 5.073332 5.208080 1.398590 1.397546 1.396266 4.586969 4.994871 4.005181 1.591414 2.659743 2.684365 3.561008 3.566241 4.186469 0.000000 2.734622 2.367205 3.412461 4.812878 2.900894 3.817152 5.073123 5.207350 3.411029 4.790517 4.585837 4.995131 4.006865 1.398588 1.397550 1.396262 2.659236 1.591405 3.560375 2.684632 4.185962 3.565928 3.914874 0.000000 C8F16 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 0 400.06005119999975 AuxInfo=1/0/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22,23,24)/rA:24FFFFFFFFFFFFFFFFCCCCCCCC/rB:;;;;;;;;;;;;;;;s1;s2s17;s3s4s17;s5s6s18;s7s8s19;s9s10s20s21;s11s12s13s17;s14s15s16s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.2896322 0.2843555 0.2203896 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= 10440 NPrTT= 57120 LenC2= 8930 LenP2D= 29374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.77D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 235 235 235 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1900.02025759041 -1899.65192172740 0.368335863010 -1900.43816414987 -0.786242422470 -1900.48229698977 -0.044132839898 -1900.49172310675 -0.009426116977 -1900.49228065410 -0.000557547348 -1900.49231180565 -0.000031151556 -1900.49231973603 -0.000007930377 -1900.49232154261 -0.000001806580 -1900.49232301036 -0.000001467744 -1900.49232279902 0.000000211337 -1900.49232336179 -0.000000562775 -1900.49232336673 -0.000000004935 -1900.49232336717 -0.000000000440 -1900.49232336730 -0.000000000133 -1900.49232336731 -0.000000000006 -1900.49232337 16 1.892934937826e+03 -1.029895148187e+04 3.609582649044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194662 IEndB= 194662 NGot= 402653184 MDV= 402533003 LenX= 402533003 LenY= 402474962 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 75 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 75 NMatS0= 75 NMatT0= 0 NMatD0= 75 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.84D-14 1.33D-09 XBig12= 9.29D+01 1.96D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.84D-14 1.33D-09 XBig12= 4.02D+01 7.84D-01. 72 vectors produced by pass 2 Test12= 1.84D-14 1.33D-09 XBig12= 2.02D-01 4.90D-02. 72 vectors produced by pass 3 Test12= 1.84D-14 1.33D-09 XBig12= 6.34D-04 2.87D-03. 72 vectors produced by pass 4 Test12= 1.84D-14 1.33D-09 XBig12= 3.34D-07 4.84D-05. 26 vectors produced by pass 5 Test12= 1.84D-14 1.33D-09 XBig12= 9.92D-11 9.57D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.33D-09 XBig12= 4.47D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 389 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.156 -0.002 94.694 -0.002 0.358 87.461 153.682 -0.015 158.755 0.007 -4.176 166.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2899.700S 2017-07-27T19:30:37.000+02:00 -24.36797 -24.36795 -24.36603 -24.36603 -24.36509 -24.36506 -24.36501 -24.36501 -24.36395 -24.36395 -24.36060 -24.36057 -24.36025 -24.36021 -24.36013 -24.36010 -10.22582 -10.22580 -10.18159 -10.18158 -10.17721 -10.17715 -10.14058 -10.14054 -1.26031 -1.25744 -1.24826 -1.23721 -1.22444 -1.21673 -1.19558 -1.18925 -1.18192 -1.17997 -1.17793 -1.17548 -1.17419 -1.17249 -1.17068 -1.16975 -0.87973 -0.81495 -0.80105 -0.74761 -0.71092 -0.68029 -0.67755 -0.62707 -0.62420 -0.60928 -0.60383 -0.59751 -0.58954 -0.58722 -0.58176 -0.57533 -0.57216 -0.56463 -0.56409 -0.54969 -0.54541 -0.54036 -0.53634 -0.52931 -0.46506 -0.45953 -0.45451 -0.45408 -0.45071 -0.45034 -0.44859 -0.44627 -0.44018 -0.43643 -0.43641 -0.43137 -0.43062 -0.42880 -0.42551 -0.42424 -0.42000 -0.41939 -0.41759 -0.41105 -0.41063 -0.40993 -0.40766 -0.40708 -0.40058 -0.39855 -0.39594 -0.39216 -0.38782 -0.37657 -0.37625 -0.36411 -0.14818 -0.11292 -0.09245 -0.08795 -0.06786 -0.05954 -0.02618 -0.02043 -0.00963 0.00051 0.00142 0.00884 0.02109 0.03486 0.03669 0.05550 0.05864 0.06492 0.07745 0.11932 0.12532 0.13476 0.14329 0.14992 0.18445 0.19611 0.20843 0.21420 0.22641 0.23166 0.26012 0.26158 0.27238 0.29219 0.29248 0.32122 0.33753 0.35142 0.35297 0.36879 0.38812 0.39811 0.43296 0.43341 0.43541 0.45091 0.45956 0.48795 0.52248 0.54000 0.61585 0.62054 0.67965 0.69239 0.70236 0.71372 0.72694 0.72703 0.73940 0.74429 0.77052 0.77252 0.77279 0.79257 0.80642 0.81631 0.83054 0.86033 0.86592 0.88281 0.90638 0.92141 0.93349 0.93935 0.94136 0.95208 0.95646 0.95781 0.98065 0.99042 0.99898 1.03087 1.04263 1.04667 1.04698 1.06724 1.06905 1.07475 1.09012 1.10099 1.10115 1.10817 1.13047 1.13110 1.16703 1.16755 1.19794 1.20786 1.20805 1.23357 1.25995 1.27739 1.31585 1.33521 1.79491 1.82113 1.83379 1.85419 1.88084 1.88289 1.94187 1.95007 1.98438 1.98760 1.99243 2.01101 2.03369 2.03868 2.14932 2.17388 22.07813 22.22831 22.24763 22.36042 22.38171 22.42196 22.46738 22.48003 52.85624 52.87403 52.88486 52.89549 52.90122 52.91093 52.93035 52.93617 52.93634 52.93923 52.95792 52.96134 52.97173 52.99095 53.01465 53.01959 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 F F F F F F F F F F F F F F F F C C C C C C C C -0.125607 -0.125610 -0.106869 -0.106194 -0.106213 -0.106882 -0.113567 -0.112888 -0.113558 -0.112893 -0.119496 -0.106526 -0.106982 -0.119503 -0.106528 -0.106945 0.057708 0.057772 0.226550 0.226566 0.222687 0.222629 0.391184 0.391164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F F F F F F F F F F F F F F C C C C C C C C -0.125607 -0.125610 -0.106869 -0.106194 -0.106213 -0.106882 -0.113567 -0.112888 -0.113558 -0.112893 -0.119496 -0.106526 -0.106982 -0.119503 -0.106528 -0.106945 0.057708 0.057772 0.226550 0.226566 0.222687 0.222629 0.391184 0.391164 0.00000 -9.85270021e-02 -1.60786161e-04 2.00716947e-04 9.41562055e+01 -2.39617222e-03 9.46939452e+01 -1.90887689e-03 3.58267313e-01 8.74610081e+01 -6.8669 -0.0005 -0.0004 0.0012 4.2610 6.5315 23.5795 48.6194 63.0517 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 23.0457 48.5971 63.0487 74.5175 104.9150 129.0891 141.6257 162.0773 163.1455 187.8529 203.8761 205.9161 239.2385 247.3364 250.6804 257.3298 267.8536 271.9258 276.7787 278.3992 287.3900 293.8124 294.6140 301.7502 302.5639 309.6966 340.1635 354.5486 391.9587 410.6101 420.3275 456.3782 467.0411 479.2492 513.9372 532.3999 548.6684 552.0448 594.8292 597.7681 636.4495 650.4663 783.7068 811.5108 843.2856 910.1221 944.1772 971.5990 971.6923 995.7774 1008.7332 1024.9952 1034.0350 1050.6322 1056.8183 1063.3002 1079.0921 1083.2661 1091.7189 1096.6187 1110.0831 1137.8712 1148.5286 1175.9747 1183.5446 1191.8625 18.7191 18.4887 18.5302 18.5883 18.5720 18.3551 18.0078 18.0412 18.2906 18.2685 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