Gaussian 09 GINC-KIMIK2026 CBGUSER 000250864 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:14,12,13,15,17,9,10,11,5,16,4,6,7,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s2;s6;s3s5;s7;s7;s8;s9;s10;s12s13;s11;s3;s15s16;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5134.inp" -scrdir="/scratch/" chk=000250864.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250864 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 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 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 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 R33 R34 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 29 4 6 8 16 5 18 19 8 20 21 7 22 23 9 10 11 12 24 13 25 15 26 14 27 14 28 30 17 31 17 32 33 1.4333 1.0056 1.5005 1.5053 1.3628 1.3587 1.5389 1.1129 1.1117 1.5038 1.1109 1.1135 1.51 1.1127 1.1142 1.402 1.4034 1.4109 1.3982 1.0883 1.3967 1.09 1.3952 1.0873 1.398 1.0887 1.3991 1.0888 1.0879 1.399 1.0899 1.4034 1.0962 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 2 1 1 4 8 2 2 2 5 5 18 4 4 4 8 8 20 2 2 2 7 7 22 6 6 9 3 3 5 7 7 12 7 7 13 8 8 15 9 9 14 10 10 14 12 12 13 11 11 17 3 3 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 4 6 6 16 5 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 9 10 10 5 11 11 12 24 24 13 25 25 15 26 26 14 27 27 14 28 28 13 30 30 17 31 31 17 32 32 16 33 33 103.0635 103.6419 106.0999 111.3796 118.3024 107.9369 112.0259 109.413 110.1613 109.6563 107.6343 110.3977 109.8621 109.6027 110.6538 110.719 105.4942 109.091 112.1768 108.4098 110.915 109.2529 106.9104 120.1328 120.0833 119.7795 116.8179 122.0255 121.1565 119.952 120.2657 119.7817 120.0104 119.677 120.3092 118.8638 120.2201 120.916 120.2279 119.7903 119.9818 120.1812 119.8553 119.9634 119.8472 120.0967 120.056 119.53 120.2411 120.2289 122.834 115.7974 121.3686 118.444 120.9286 120.6274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 29 29 1 1 1 6 6 6 1 1 1 4 4 4 16 16 8 8 2 2 2 18 18 18 19 19 19 4 4 20 20 21 21 2 2 22 22 23 23 6 6 10 10 6 6 9 9 3 3 5 5 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 31 31 3 3 32 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 2 2 4 4 4 4 4 4 6 6 6 6 6 6 8 8 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 4 6 5 18 19 5 18 19 7 22 23 7 22 23 5 11 17 32 8 20 21 8 20 21 8 20 21 3 11 3 11 3 11 9 10 9 10 9 10 12 24 12 24 13 25 13 25 15 26 15 26 14 27 14 27 14 28 14 28 17 31 17 31 13 30 13 30 12 30 12 30 16 33 16 33 15 33 15 33 145.9034 -96.6777 -81.5426 39.907 159.1857 164.7876 -73.7628 45.5159 75.416 -47.8835 -165.7058 -172.4596 64.2408 -53.5814 179.9278 -0.2147 0.1151 -179.8543 176.3946 54.0881 -61.39 53.795 -68.5115 176.0104 -64.4883 173.2052 57.7271 97.4526 -82.4063 -140.7072 39.4339 -24.104 156.0371 -122.1625 58.5993 1.8848 -177.3533 119.4863 -59.7518 -178.7681 1.4977 0.4724 -179.2618 178.9248 -1.7489 -0.3161 179.0102 0.2001 -179.9314 -179.9485 -0.08 -0.2604 179.847 179.475 -0.4176 -0.0535 179.9622 -179.3755 0.6402 -0.0804 179.8753 -179.948 0.0078 -0.1095 179.9689 179.7828 -0.1388 0.2668 -179.8116 -179.749 0.1727 -0.0137 179.9037 -179.9695 -0.052 -0.0024 -179.9201 179.9654 0.0477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7713 LenP2D= 25068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.99D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00119 0.00280 0.00481 0.00565 0.00768 0.01529 0.01691 0.02027 0.02058 0.02072 0.02082 0.02094 0.02098 0.02107 0.02108 0.02111 0.02116 0.02130 0.02136 0.02148 0.02241 0.02692 0.04235 0.04303 0.04785 0.05178 0.05417 0.05599 0.06478 0.09115 0.09258 0.09794 0.12714 0.13085 0.13489 0.14650 0.15602 0.15981 0.15999 0.16000 0.16003 0.16004 0.16010 0.16025 0.16035 0.17051 0.20524 0.21610 0.21883 0.21993 0.22014 0.22284 0.22397 0.22819 0.23074 0.23537 0.24725 0.25179 0.28930 0.29859 0.31378 0.32155 0.32196 0.32309 0.32411 0.32490 0.32640 0.33135 0.33206 0.34107 0.34817 0.34854 0.34964 0.34997 0.35033 0.35094 0.35193 0.35386 0.35839 0.40806 0.41665 0.41720 0.43966 0.44964 0.45284 0.45470 0.45821 0.45909 0.46829 0.49895 0.51084 0.52720 RFO step: Lambda=-5.25092421D-09. 1 2 0.00112515 0.00000056 0.00000024 0.00000004 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 R33 R34 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 A55 A56 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 D77 D78 D79 2.87258 1.87706 2.81045 2.82485 2.59649 2.57623 2.91379 2.10517 2.08884 2.86835 2.08420 2.09237 2.87666 2.10202 2.09600 2.67535 2.68105 2.68056 2.67252 2.07321 2.66895 2.07127 2.67022 2.06927 2.67141 2.07112 2.67469 2.07151 2.07096 2.67060 2.07009 2.67244 2.07248 2.06840 1.78502 1.82847 1.84400 1.95365 2.06455 1.93863 1.94141 1.87249 1.92389 1.89347 1.89201 1.95275 1.91127 1.87732 1.93156 1.90524 1.88363 1.95083 1.94029 1.84500 1.92515 1.91813 1.88156 2.10610 2.10137 2.07540 2.02943 2.12294 2.13079 2.10626 2.08537 2.09153 2.10389 2.07154 2.10772 2.08527 2.08910 2.10881 2.09606 2.09204 2.09506 2.09801 2.09200 2.09316 2.08670 2.09791 2.09857 2.07625 2.10193 2.10500 2.15560 2.02050 2.10708 2.06173 2.11990 2.10156 2.43380 -1.78357 -1.21197 0.93800 3.00451 3.08132 -1.05190 1.01461 1.24410 -0.91552 -2.95261 -3.05879 1.06478 -0.97231 3.12905 -0.00599 -0.00018 -3.13942 -2.99530 1.13967 -0.90303 1.12789 -1.02032 -3.06303 -0.94129 -3.08951 1.15097 0.98612 -2.16206 3.12280 -0.02537 -1.08971 2.04530 -2.41975 0.74889 -0.25163 2.91702 1.82059 -1.29395 -3.10596 0.04248 0.00898 -3.12577 3.11175 -0.03743 -0.00326 3.13074 0.00780 -3.13484 -3.12686 0.01369 -0.00741 3.14139 3.12732 -0.00707 -0.00405 -3.14126 -3.13789 0.00808 -0.00333 3.13929 3.13932 -0.00125 0.00000 -3.13841 3.13437 -0.00404 0.00568 -3.13910 -3.14030 -0.00189 -0.00246 3.14066 3.13811 -0.00196 0.00440 -3.13870 -3.13966 0.00043 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 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0.00019 0.00010 0.00012 -0.00002 0.00000 -0.00013 -0.00012 -0.00001 0.00000 0.00002 0.00004 0.00007 0.00009 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00007 0.00001 0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00004 -0.00005 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00005 0.00004 0.00005 0.00007 -0.00005 -0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00007 -0.00006 0.00000 0.00000 0.00007 -0.00002 -0.00002 0.00004 0.00048 0.00045 0.00045 0.00050 0.00046 0.00047 -0.00015 -0.00005 0.00006 -0.00008 0.00056 0.00050 0.00051 0.00055 0.00048 0.00050 0.00053 0.00046 0.00048 -0.00122 -0.00132 -0.00111 -0.00121 -0.00117 -0.00127 -0.00004 0.00002 -0.00001 0.00005 0.00001 0.00007 0.00006 0.00006 0.00000 0.00000 -0.00007 -0.00003 -0.00001 0.00003 0.00003 0.00005 0.00014 0.00016 0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00003 -0.00005 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00006 -0.00002 0.00000 -0.00006 -0.00008 0.00008 0.00006 2.87259 1.87705 2.81044 2.82486 2.59653 2.57621 2.91377 2.10516 2.08883 2.86836 2.08419 2.09238 2.87666 2.10201 2.09600 2.67534 2.68107 2.68053 2.67252 2.07322 2.66894 2.07127 2.67024 2.06928 2.67141 2.07112 2.67470 2.07151 2.07096 2.67059 2.07009 2.67246 2.07248 2.06840 1.78502 1.82848 1.84402 1.95366 2.06456 1.93861 1.94143 1.87250 1.92389 1.89342 1.89206 1.95280 1.91134 1.87727 1.93154 1.90520 1.88361 1.95083 1.94030 1.84497 1.92517 1.91812 1.88157 2.10613 2.10135 2.07540 2.02938 2.12293 2.13086 2.10626 2.08537 2.09154 2.10390 2.07152 2.10774 2.08528 2.08912 2.10878 2.09607 2.09204 2.09505 2.09801 2.09201 2.09316 2.08670 2.09791 2.09857 2.07626 2.10191 2.10502 2.15561 2.02051 2.10707 2.06171 2.11990 2.10157 2.43372 -1.78363 -1.21197 0.93800 3.00458 3.08130 -1.05192 1.01466 1.24458 -0.91508 -2.95216 -3.05829 1.06524 -0.97184 3.12890 -0.00604 -0.00012 -3.13949 -2.99474 1.14017 -0.90252 1.12844 -1.01984 -3.06252 -0.94077 -3.08905 1.15145 0.98490 -2.16338 3.12170 -0.02658 -1.09087 2.04403 -2.41979 0.74891 -0.25164 2.91707 1.82060 -1.29388 -3.10590 0.04254 0.00897 -3.12577 3.11169 -0.03746 -0.00327 3.13077 0.00783 -3.13479 -3.12672 0.01385 -0.00739 3.14140 3.12733 -0.00707 -0.00404 -3.14121 -3.13792 0.00809 -0.00336 3.13932 3.13927 -0.00124 -0.00002 -3.13843 3.13437 -0.00405 0.00569 -3.13908 -3.14033 -0.00191 -0.00242 3.14072 3.13809 -0.00195 0.00435 -3.13878 -3.13957 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.004254 0.001125 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.713362e-08 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 R33 R34 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 2 29 4 6 8 16 5 18 19 8 20 21 7 22 23 9 10 11 12 24 13 25 15 26 14 27 14 28 30 17 31 17 32 33 1.5201 0.9933 1.4872 1.4948 1.374 1.3633 1.5419 1.114 1.1054 1.5179 1.1029 1.1072 1.5223 1.1123 1.1092 1.4157 1.4188 1.4185 1.4142 1.0971 1.4123 1.0961 1.413 1.095 1.4137 1.096 1.4154 1.0962 1.0959 1.4132 1.0954 1.4142 1.0967 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 1 1 4 8 2 2 2 5 5 18 4 4 4 8 8 20 2 2 2 7 7 22 6 6 9 3 3 5 7 7 12 7 7 13 8 8 15 9 9 14 10 10 14 12 12 13 11 11 17 3 3 17 15 15 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 4 6 6 16 5 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 9 10 10 5 11 11 12 24 24 13 25 25 15 26 26 14 27 27 14 28 28 13 30 30 17 31 31 17 32 32 16 33 33 102.2741 104.7638 105.6536 111.9359 118.29 111.0751 111.2347 107.286 110.2307 108.4876 108.4044 111.8841 109.5076 107.5627 110.67 109.162 107.9239 111.7745 111.1705 105.7106 110.3027 109.9006 107.8052 120.6708 120.3997 118.9118 116.2778 121.6357 122.0854 120.6797 119.4831 119.8361 120.5443 118.6906 120.7637 119.4773 119.6968 120.8259 120.0956 119.8653 120.0378 120.207 119.863 119.9295 119.5593 120.2011 120.2393 118.9605 120.4317 120.6078 123.5068 115.7663 120.7268 118.1282 121.4611 120.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 29 29 1 1 1 6 6 6 1 1 1 4 4 4 16 16 8 8 2 2 2 18 18 18 19 19 19 4 4 20 20 21 21 2 2 22 22 23 23 6 6 10 10 6 6 9 9 3 3 5 5 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 31 31 3 3 32 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 2 2 4 4 4 4 4 4 6 6 6 6 6 6 8 8 16 16 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 4 6 5 18 19 5 18 19 7 22 23 7 22 23 5 11 17 32 8 20 21 8 20 21 8 20 21 3 11 3 11 3 11 9 10 9 10 9 10 12 24 12 24 13 25 13 25 15 26 15 26 14 27 14 27 14 28 14 28 17 31 17 31 13 30 13 30 12 30 12 30 16 33 16 33 15 33 15 139.4462 -102.1911 -69.4406 53.7433 172.1459 176.5465 -60.2697 58.1329 71.2815 -52.4556 -169.1721 -175.2556 61.0073 -55.7092 179.2813 -0.3432 -0.0104 -179.8754 -171.6179 65.2983 -51.7399 64.6235 -58.4603 -175.4985 -53.9322 -177.016 65.9458 56.5005 -123.8768 178.9234 -1.4539 -62.4357 117.1871 -138.6417 42.9083 -14.4171 167.1329 104.3123 -74.1377 -177.9584 2.4339 0.5144 -179.0934 178.2904 -2.1446 -0.1867 179.3784 0.447 -179.6131 -179.1557 0.7842 -0.4244 179.9885 179.182 -0.4051 -0.2319 -179.9808 -179.7879 0.4632 -0.1909 179.8678 179.8699 -0.0714 0.0 -179.8178 179.5863 -0.2314 0.3254 -179.8569 -179.9258 -0.1081 -0.1408 179.9468 179.8004 -0.112 0.2524 -179.8342 -179.889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,12,13,15,17,9,10,11,5,16,4,6,7,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s2;s6;s3s5;s7;s7;s8;s9;s10;s12s13;s11;s3;s15s16;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.433313 0.000000 5.331636 4.612490 0.000000 2.306563 1.500460 3.326266 0.000000 2.971755 2.458030 2.442934 1.538920 0.000000 2.348790 1.505263 5.645846 2.482722 3.799370 0.000000 2.947322 2.456153 6.882659 3.797899 4.879862 1.509987 0.000000 4.236730 3.797037 1.362778 2.498610 1.503847 4.969807 6.211608 0.000000 3.595026 3.557130 8.089650 4.857748 6.011455 2.524125 1.402011 7.309449 0.000000 3.679547 3.003206 7.059703 4.363825 5.133452 2.524667 1.403378 6.542636 2.426835 0.000000 4.639029 4.573448 2.426318 3.279015 2.539227 5.705789 6.990035 1.410892 7.920987 7.505202 0.000000 4.690850 4.713786 9.266213 6.109025 7.137160 3.808556 2.424433 8.509063 1.398159 2.797110 9.165474 0.000000 4.753507 4.310523 8.382841 5.723515 6.415024 3.808237 2.425044 7.859924 2.798279 1.396673 8.807375 2.420573 0.000000 5.183347 5.021236 9.398573 6.475811 7.313743 4.311843 2.801992 8.753857 2.424356 2.423462 9.564060 1.398042 1.399150 0.000000 6.008422 5.887022 2.807842 4.506833 3.806235 6.930333 8.276543 2.416094 9.209810 8.798550 1.395160 10.485320 10.124830 10.901613 0.000000 6.513386 5.874269 1.358694 4.497283 3.695257 6.841337 8.146346 2.336450 9.315338 8.383202 2.755165 10.533671 9.719638 10.717633 2.407712 0.000000 6.842554 6.455334 2.425567 5.020851 4.269143 7.442519 8.805870 2.765839 9.858304 9.201743 2.414068 11.127253 10.549623 11.442576 1.399004 1.403409 0.000000 2.426704 2.177730 3.716637 1.112930 2.188038 2.881733 4.268201 2.706424 5.086758 5.089553 2.997199 6.414639 6.415169 6.987192 4.172009 4.672508 4.899051 0.000000 3.262653 2.143839 3.177053 1.111683 2.180609 2.618111 4.002870 2.784011 5.140265 4.497643 3.732615 6.397646 5.894036 6.717460 4.751990 4.289725 4.994067 1.795568 0.000000 2.637134 2.652725 3.289297 2.182707 1.110946 4.125824 5.017024 2.162020 6.022132 5.275019 2.737465 7.069891 6.444602 7.256769 4.088295 4.430077 4.790864 2.583269 3.099298 0.000000 3.495055 2.709761 2.562159 2.181286 1.113515 4.005050 4.890893 2.164795 6.154052 4.839990 3.427214 7.159965 6.068954 7.126807 4.558149 3.905583 4.759435 3.106500 2.500288 1.770608 0.000000 2.539710 2.183690 6.036706 2.806192 4.263262 1.112744 2.172069 5.255143 2.617028 3.448532 5.753213 4.012531 4.596184 4.822459 6.921214 7.119462 7.546399 2.763430 2.990675 4.537893 4.706138 0.000000 3.304390 2.136977 5.418088 2.663800 3.981639 1.114225 2.152000 4.996134 3.239607 2.820451 5.877728 4.427643 4.131627 4.786900 6.988906 6.570732 7.304389 3.196848 2.314932 4.565838 4.040901 1.789128 0.000000 3.658350 3.820655 8.238121 4.929840 6.200556 2.733296 2.165157 7.379497 1.088251 3.415546 7.825661 2.156533 3.886487 3.408217 9.067646 9.386197 9.798367 4.919095 5.242204 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13248 0.85928 0.95768 0.94338 1.25942 0.99818 1.13803 0.45878 0.32956 0.35645 1.15984 0.83026 0.87786 0.81202 0.93412 0.90634 1.02772 0.11608 0.14916 0.23718 1.15976 0.83030 0.89038 0.73749 0.99489 1.09861 0.83486 0.02406 0.19501 0.24937 1.17437 0.81412 0.73889 0.62747 0.77897 0.94991 0.89140 0.02240 0.24567 0.12165 1.17424 0.81412 0.72430 0.66995 0.85915 0.94566 0.88184 0.07489 0.21890 0.13546 1.17432 0.81405 0.73292 0.68763 0.84998 0.95384 0.83976 0.07660 0.26095 0.11937 1.17438 0.81393 0.75743 0.37731 0.90034 0.88118 0.81659 -0.13796 -0.11555 0.07947 1.17444 0.81397 0.76915 0.37414 0.91593 0.88011 0.75870 -0.06950 0.04594 0.18877 1.17437 0.81402 0.75363 0.53712 0.91487 0.89125 0.82033 0.09007 0.21346 0.24431 1.17436 0.81401 0.75314 0.53652 0.92726 0.88514 0.81581 0.11528 0.17949 0.17216 1.17435 0.81405 0.75423 0.51481 0.91585 0.93681 0.78187 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252.9088 107.1672 -21.9044 -17.2817 -33.9433 -1472.6850 -1612.6139 -150.4742 34.9628 10.0352 21.3613 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 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,12,13,15,17,9,10,11,5,16,4,6,7,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s2;s6;s3s5;s7;s7;s8;s9;s10;s12s13;s11;s3;s15s16;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520105 0.000000 5.184524 4.318044 0.000000 2.382184 1.487228 2.985631 0.000000 2.940351 2.497708 2.457326 1.541910 0.000000 2.402398 1.494845 5.243767 2.471321 3.838774 0.000000 2.985327 2.498018 6.585014 3.824590 4.991185 1.522264 0.000000 4.343881 3.841843 1.374005 2.534972 1.517864 4.997679 6.298302 0.000000 3.850621 3.712355 7.792870 4.950271 6.192258 2.553482 1.415736 7.470496 0.000000 3.510765 2.957445 6.870052 4.366032 5.234953 2.552627 1.418753 6.611263 2.441171 0.000000 5.103523 4.944241 2.438153 3.675411 2.569705 6.126800 7.422197 1.418492 8.511875 7.789863 0.000000 4.913338 4.876162 9.037592 6.219787 7.358020 3.855797 2.459177 8.705130 1.414235 2.823385 9.755525 0.000000 4.645972 4.324693 8.251825 5.761898 6.567780 3.853022 2.458503 7.975640 2.821066 1.412348 9.127634 2.444560 0.000000 5.250360 5.126954 9.243525 6.564688 7.523447 4.367372 2.845485 8.930870 2.450201 2.451439 10.034467 1.413652 1.415385 0.000000 6.462761 6.196493 2.835155 4.829661 3.854528 7.281436 8.644651 2.445682 9.729184 9.037334 1.413022 11.009758 10.399137 11.316337 0.000000 6.468295 5.651266 1.363284 4.267318 3.715946 6.502691 7.884994 2.349882 9.055844 8.205275 2.764154 10.328225 9.588199 10.570241 2.425195 0.000000 7.065590 6.504464 2.446851 5.078956 4.312084 7.452598 8.857878 2.795327 9.983241 9.229473 2.434679 11.279719 10.614900 11.569041 1.413222 1.414193 0.000000 2.573558 2.157081 3.378343 1.114008 2.192366 2.751569 4.186810 2.833554 5.072499 5.003094 3.676886 6.424139 6.366172 6.981185 4.760923 4.477097 5.105573 0.000000 3.346905 2.100152 2.615452 1.105364 2.163384 2.669784 4.054378 2.717872 5.218320 4.542356 4.029670 6.484933 5.951920 6.798210 4.967573 3.851607 4.901669 1.800109 0.000000 2.618907 2.789059 3.384162 2.174778 1.102909 4.184879 5.202988 2.168447 6.296633 5.468790 2.666223 7.413619 6.718927 7.600963 4.073719 4.514705 4.840826 2.511083 3.076896 0.000000 3.283688 2.652908 2.759955 2.152622 1.107235 4.045213 4.984879 2.152482 6.302734 4.926642 3.260208 7.343683 6.197638 7.302864 4.451269 4.037713 4.771877 3.085485 2.503720 1.787182 0.000000 2.586301 2.161681 5.547894 2.757703 4.201190 1.112339 2.174776 5.227847 2.651308 3.459991 6.205175 4.060636 4.627736 4.871496 7.318485 6.718550 7.552896 2.569050 3.069100 4.423428 4.658792 0.000000 3.349040 2.088708 4.936323 2.628604 4.041872 1.109156 2.167247 4.988662 3.173820 2.956354 6.237967 4.404560 4.249823 4.841593 7.259291 6.127396 7.217487 3.014298 2.344078 4.639700 4.169213 1.795006 0.000000 4.055673 4.019582 7.886259 5.042037 6.384259 2.755489 2.176419 7.554134 1.097098 3.435750 8.514353 2.178886 3.918102 3.442750 9.679489 9.082352 9.946003 4.926101 5.326548 6.462068 6.672299 2.395389 3.362481 0.000000 3.454477 2.669285 6.161623 3.952753 4.604042 2.738239 2.169637 5.949855 3.428864 1.096070 7.169237 3.919376 2.186259 3.449219 8.390578 7.495361 8.541082 4.783106 4.062980 4.933624 4.118231 3.796690 2.972141 4.333292 0.000000 4.861242 5.030944 3.419061 3.948190 2.787459 6.277779 7.478141 2.179490 8.499213 7.851822 1.095012 9.699357 9.132039 9.987145 2.186647 3.858640 3.435957 3.860930 4.553091 2.425063 3.516468 6.296974 6.573593 8.493201 7.291034 0.000000 5.742373 5.819896 9.964991 7.109851 8.292100 4.730343 3.448968 9.615493 2.178287 3.919360 10.619266 1.095991 3.439552 2.179617 11.864464 11.232749 12.155882 7.197746 7.390829 8.301740 8.348358 4.743199 5.273706 2.505836 5.015322 10.529428 0.000000 5.336077 4.987753 8.670839 6.389804 7.017013 4.727992 3.449334 8.418587 3.917253 2.176731 9.578881 3.438742 1.096194 2.180180 10.844016 10.000501 11.042736 7.108438 6.546852 7.177756 6.491676 5.592851 5.043495 5.014282 2.518839 9.589110 4.346928 0.000000 0.993297 1.984778 5.753047 3.095898 3.418956 2.856664 2.985587 4.909430 3.877342 3.142433 5.678943 4.706803 4.115368 4.810753 7.070312 7.071495 7.691085 3.491224 3.978867 3.045823 3.475683 3.264301 3.801174 4.305051 3.053863 5.386485 5.583560 4.684106 0.000000 6.250782 6.190830 10.294151 7.640642 8.551537 5.463233 3.941389 9.976097 3.444248 3.445066 11.071383 2.181296 2.183267 1.095904 12.366107 11.624805 12.629041 8.067002 7.874234 8.597793 8.283900 5.947196 5.914266 4.348792 4.357296 10.997409 2.513558 2.514227 5.739834 0.000000 7.195315 7.091814 3.930591 5.759436 4.748240 8.194098 9.544730 3.443359 10.583353 9.962299 2.182813 11.862655 11.307521 12.196662 1.095445 3.428332 2.184871 5.593599 5.987886 4.780594 5.367440 8.162182 8.241129 10.493014 9.337888 2.528998 12.688962 11.756846 7.795153 13.239598 0.000000 7.204141 6.220699 2.088343 4.898012 4.545630 6.919185 8.280005 3.321959 9.449890 8.572397 3.860188 10.705732 9.937478 10.928688 3.430137 1.096708 2.188062 5.156301 4.265079 5.445401 4.743861 7.176939 6.381091 9.486546 7.852325 4.954202 11.610953 10.326976 7.796770 11.972890 4.353574 0.000000 8.145883 7.565695 3.425233 6.127818 5.405086 8.460321 9.883583 3.889148 10.994352 10.267201 3.439575 12.303695 11.655261 12.608746 2.193148 2.182905 1.094553 6.111694 5.883810 5.924948 5.836345 8.532268 8.168593 10.926287 9.573022 4.361858 13.169205 12.077434 8.783337 13.671435 2.542263 2.528608 0.000000 1.8033825 0.1451446 0.1432136 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= 192 192 192 193 193 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7668 LenP2D= 24881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.06D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.527140876774 -726.611206925741 -0.084066048967 -726.754440256296 -0.143233330555 -726.762830126924 -0.008389870628 -726.775415354739 -0.012585227815 -726.775795413841 -0.000380059102 -726.775830595454 -0.000035181613 -726.775836438737 -0.000005843284 -726.775843546958 -0.000007108220 -726.775843695038 -0.000000148081 -726.775843835391 -0.000000140352 -726.775843985704 -0.000000150314 -726.775843993165 -0.000000007461 -726.775843993529 -0.000000000364 -726.775843993592 -0.000000000063 -726.775843993578 0.000000000015 -726.775843994 16 7.236720458869e+02 -3.844953698611e+03 1.318114900174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08227983e-01 5.64624521e-01 1.59092096e-01 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 8 7 7 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 1 1 -0.014763976 0.032797350 -0.031572990 0.012127955 -0.030561317 0.035984551 -0.002397649 -0.007817358 0.000565269 -0.002733329 -0.007635125 -0.004240290 -0.002372261 -0.003691070 -0.009476064 0.001035544 -0.007239470 0.004149184 0.008414889 0.004678609 0.008639573 -0.002481150 -0.002645413 -0.006589114 0.000465852 0.003287294 0.002244662 0.004661561 -0.005393534 -0.002163305 -0.005072497 0.001519632 -0.000662648 -0.008480697 0.007514990 0.002096940 -0.001607022 -0.008204122 -0.006315955 -0.009771934 -0.000565567 -0.003297048 0.006572232 0.010594771 0.001264965 0.000204220 -0.005366234 0.001545225 0.006940268 -0.005218343 0.002426398 -0.003607481 0.000952939 -0.000483215 -0.002335304 0.001757810 -0.003923755 -0.000207622 0.001765855 0.005560953 0.003193305 0.003918962 0.006241699 0.001506901 0.000970797 -0.002626114 0.002302485 0.002192165 -0.004936249 0.002481026 0.003743312 0.003218160 0.003357950 -0.002089399 -0.000421150 -0.002934776 0.004127639 -0.001781289 -0.003733745 0.003400783 0.000875829 -0.001393434 -0.003933984 -0.002774967 0.007268739 0.005253831 0.006521316 -0.005166398 -0.000460176 -0.001891507 0.002292829 0.003303658 0.000136037 0.000527420 0.000027872 0.000123710 0.005706101 -0.000987156 0.001561190 0.035984551 0.008073925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.785191996559 -726.785211999910 -0.000020003351 -726.785211948531 0.000000051378 -726.785212127470 -0.000000178939 -726.785212149407 -0.000000021937 -726.785212152156 -0.000000002748 -726.785212152196 -0.000000000040 -726.785212152252 -0.000000000055 -726.785212152243 0.000000000009 -726.785212152 9 7.230945326389e+02 -3.822860103493e+03 1.307485799622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.773640 -14.037675 -13.996695 -9.946180 -9.937980 -9.926781 -9.924227 -9.918040 -9.916882 -9.916342 -9.911597 -9.904163 -9.903744 -9.903291 -9.902131 -9.898909 -9.893044 -0.946024 -0.864968 -0.789509 -0.768914 -0.731936 -0.719040 -0.690747 -0.670358 -0.653807 -0.602824 -0.572431 -0.558897 -0.542641 -0.525864 -0.519299 -0.465707 -0.458423 -0.451437 -0.438079 -0.426841 -0.411798 -0.403656 -0.397395 -0.382045 -0.377883 -0.372223 -0.368668 -0.361015 -0.352938 -0.344642 -0.338072 -0.319703 -0.315290 -0.312984 -0.302150 -0.295577 -0.293185 -0.258583 -0.233537 -0.231083 -0.223138 -0.217253 -0.202385 -0.181416 -0.063262 -0.048842 -0.037091 -0.034390 0.014150 0.070417 0.078143 0.085190 0.097600 0.101553 0.109083 0.118765 0.123857 0.125948 0.130041 0.134226 0.140924 0.147408 0.150639 0.161713 0.169187 0.172375 0.175247 0.177711 0.189871 0.191615 0.198367 0.214728 0.226310 0.227982 0.238634 0.242183 0.250431 0.259085 0.267692 0.271948 0.276805 0.284828 0.289773 0.307855 0.314636 0.322243 0.331234 0.338305 0.342985 0.346682 0.354366 0.357622 0.360354 0.361137 0.365678 0.372424 0.380582 0.385921 0.392769 0.397666 0.405746 0.410131 0.414155 0.418295 0.423039 0.433737 0.436171 0.440193 0.451867 0.459174 0.475564 0.490953 0.505811 0.513649 0.543280 0.556702 0.575418 0.586820 0.594018 0.605654 0.614251 0.621661 0.632912 0.637324 0.648573 0.661760 0.683555 0.696515 0.720405 0.736235 0.761358 0.769769 0.796841 0.824138 0.851991 0.882750 0.888441 0.905121 0.907362 0.915595 0.926165 0.927619 0.946242 0.970593 0.978047 0.987998 1.010427 1.027390 1.042619 1.051179 1.074266 1.101284 1.123077 1.143491 1.170028 1.181221 1.200711 1.238023 1.241775 1.274511 1.286290 1.330240 1.387791 1.414245 1.483163 1.487033 1.560374 1.629148 22.318439 22.358644 22.482427 22.530019 22.540754 22.558016 22.586563 22.622454 22.631668 22.662612 22.685101 22.687513 22.730460 22.779960 31.499760 31.546547 41.468717 29.119269 22.049885 22.045860 15.955979 15.955671 15.956061 15.956201 15.955471 15.957246 15.954482 15.955319 15.955987 15.955831 15.956400 15.955044 15.954702 15.955525 2.391177 1.816172 1.926658 1.606098 1.688364 1.569026 1.610673 1.604543 1.628233 1.596596 1.544174 1.645044 1.445543 1.498225 1.491118 1.058628 1.147623 1.255680 1.418450 1.292791 1.349398 1.347634 1.295426 1.301251 1.333077 1.283436 1.210758 1.263367 1.204118 1.459241 1.675199 1.400766 1.447991 1.127016 1.188330 1.423964 1.429256 1.305276 1.243265 2.238708 1.131039 1.222135 1.872625 1.964245 1.592145 1.463331 1.387359 1.406053 2.720821 1.433132 1.804146 1.441006 1.230766 1.334361 1.267045 1.204327 1.416493 1.195043 1.338410 1.148368 1.269948 1.346002 1.350795 1.258303 1.356064 1.326068 1.309497 1.316663 1.596039 1.263925 1.312308 1.260633 1.124106 1.278309 1.176851 1.226502 1.438842 1.307187 1.246817 1.284056 1.282648 1.400152 1.290629 1.308569 1.725900 2.003754 1.292530 1.672443 1.610534 1.714265 1.597812 1.677222 1.624933 1.950377 1.897621 1.668071 1.608492 1.755698 1.743176 2.025908 1.725263 1.991473 1.878498 1.858996 1.962780 1.768869 2.090371 2.193155 1.817700 2.226697 1.841941 2.090078 2.168473 1.797306 2.260605 2.620563 2.473214 2.094829 2.242033 2.485459 2.056863 2.823960 2.309849 2.659631 2.157605 2.006098 2.225657 2.404210 2.719811 2.391684 2.355853 2.476813 2.389514 2.553112 2.750583 2.917779 2.895802 2.932044 2.859559 2.970946 2.862107 2.814645 2.632767 2.851999 2.945140 2.836264 2.808302 2.961824 2.949641 2.859613 2.737881 2.657531 2.586404 2.592405 2.588075 2.577943 2.768097 2.920014 2.678194 2.799744 2.858935 2.728850 2.940283 2.974187 3.783742 2.915298 3.945755 4.758726 57.408015 57.406848 57.411263 57.406685 57.408059 57.406110 57.400719 57.401488 57.397511 57.387022 57.393541 57.386919 57.383547 57.381168 80.069401 80.069841 105.851119 7.230945326388D+02 PT3730.300S 2018-02-10T02:29:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N 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 H H -0.433234 -0.050589 -0.014735 -0.364853 -0.498500 -0.509425 0.452889 0.148359 -0.453431 -0.373172 -0.337795 -0.224934 -0.229875 -0.246546 -0.189369 -0.370984 -0.188895 0.223792 0.230709 0.224607 0.241784 0.217580 0.219273 0.244456 0.258017 0.253122 0.229692 0.230305 0.367625 0.232589 0.238631 0.239162 0.233746 0.00000 -9.92678 -9.92423 -9.91804 -9.91688 -9.91634 -9.91160 -9.90416 -9.90374 -9.90329 -9.90213 -9.89891 -9.89304 -0.94602 -0.86497 -0.78951 -0.76891 -0.73194 -0.71904 -0.69075 -0.67036 -0.65381 -0.60282 -0.57243 -0.55890 -0.54264 -0.52586 -0.51930 -0.46571 -0.45842 -0.45144 -0.43808 -0.42684 -0.41180 -0.40366 -0.39739 -0.38205 -0.37788 -0.37222 -0.36867 -0.36102 -0.35294 -0.34464 -0.33807 -0.31970 -0.31529 -0.31298 -0.30215 -0.29558 -0.29319 -0.25858 -0.23354 -0.23108 -0.22314 -0.21725 -0.20239 -0.18142 -0.06326 -0.04884 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13255 0.85924 0.96221 0.94744 1.28520 0.99015 1.08983 0.48599 0.36394 0.33113 1.15990 0.83024 0.87929 0.81649 0.92983 0.90778 1.00513 0.09469 0.21283 0.23029 1.15976 0.83030 0.88722 0.75673 1.05499 0.98987 0.87763 0.13544 0.18138 0.17162 1.17434 0.81416 0.73697 0.62384 0.77868 0.96008 0.89139 0.00349 0.24712 0.12408 1.17424 0.81411 0.72504 0.66511 0.85538 0.94514 0.88692 0.07625 0.21002 0.15023 1.17432 0.81408 0.73406 0.67626 0.85104 0.95498 0.83890 0.07482 0.24857 0.11995 1.17442 0.81397 0.75759 0.39856 0.89848 0.83688 0.84241 -0.14463 -0.03337 0.00429 1.17447 0.81400 0.76970 0.37797 0.92553 0.82878 0.78430 -0.04108 0.05645 0.10369 1.17440 0.81406 0.75242 0.55348 0.91413 0.84551 0.85047 0.07968 0.22052 0.23508 1.17439 0.81403 0.75116 0.55802 0.93177 0.83587 0.84515 0.11096 0.19177 0.17424 1.17439 0.81407 0.75412 0.53387 0.90865 0.88383 0.82347 0.03094 0.21118 0.23500 1.17442 0.81415 0.75581 0.51845 0.92341 0.83827 0.84038 0.08473 0.15251 0.11958 1.17442 0.81414 0.75512 0.52134 0.91221 0.84021 0.85004 -0.03151 0.18886 0.20160 1.17442 0.81417 0.75540 0.52994 0.93139 0.83114 0.83915 0.13011 0.11586 0.12160 1.17445 0.81415 0.76094 0.50240 0.92653 0.87132 0.79585 0.07885 0.10667 0.14240 1.17444 0.81416 0.77034 0.49166 0.86696 0.89540 0.81584 0.14482 0.18799 0.20240 1.17440 0.81418 0.75564 0.51217 0.93100 0.86526 0.81591 0.13100 0.02722 0.16135 0.51094 0.28323 0.50948 0.23491 0.51198 0.24799 0.50701 0.26723 0.51076 0.27014 0.50964 0.26460 0.51621 0.25053 0.51301 0.22385 0.51463 0.24312 0.51624 0.25878 0.51630 0.25881 0.48499 0.15106 0.51603 0.25651 0.51513 0.24709 0.51675 0.24501 0.51359 0.25578 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 31 32 33 O N N 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 H H -0.447678 -0.066457 -0.044941 -0.354164 -0.502444 -0.486976 0.451399 0.206184 -0.439734 -0.387347 -0.369509 -0.221703 -0.226433 -0.243204 -0.173560 -0.364021 -0.188121 0.205823 0.255607 0.240029 0.225769 0.219106 0.225766 0.233261 0.263135 0.242249 0.224983 0.224892 0.363958 0.227459 0.237786 0.238245 0.230639 0.00000 5.26337191e-01 2.58813885e-01 -7.66798691e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3378 0.6578 -0.1949 1.5035 -77.6674 -102.5568 -95.6670 3.1696 1.9026 0.6648 14.2964 -10.5931 -3.7033 3.1696 1.9026 0.6648 77.6905 -6.5448 -15.9306 8.9054 20.7127 -0.9304 -7.1741 2.2393 -4.6808 -32.2025 -7710.7516 -536.3410 -457.3009 19.1945 147.2788 22.8676 15.2478 1.7140 12.0948 -1573.0802 -1600.9865 -136.2829 9.9078 3.8339 -9.9568 0 -726.7852122 3.343E-9 7.124E-6 10.6289972,-7.8757178,-2.7532794,2.3565121,1.4145314,0.4942423 C01[X(C14H16N2O1)] 0.5263372 0.2588139 -0.0766799 @ 0.000003004 -0.000003240 0.000003299 0.000002724 0.000000641 -0.000004949 0.000006556 -0.000014747 0.000019350 -0.000004174 -0.000000601 0.000002788 -0.000004292 -0.000001852 0.000004610 -0.000005492 0.000000354 0.000002419 0.000001832 0.000011021 0.000013235 0.000005365 0.000032182 -0.000026628 0.000004434 -0.000006129 -0.000002368 -0.000007486 -0.000005685 -0.000012656 -0.000014519 -0.000010027 0.000007061 -0.000002517 -0.000003341 -0.000001921 0.000007812 0.000000579 -0.000003096 -0.000002392 0.000001648 0.000001238 0.000013033 -0.000007814 0.000006388 -0.000020185 -0.000007493 -0.000012982 0.000007909 0.000013205 -0.000001011 -0.000001189 0.000001202 -0.000001848 -0.000001645 -0.000004379 -0.000002348 0.000005099 0.000002221 0.000002851 0.000000749 -0.000000449 0.000003847 -0.000001613 -0.000000240 0.000000099 0.000002508 -0.000002907 -0.000004073 0.000000313 -0.000001392 0.000000380 0.000003065 -0.000000471 -0.000000425 0.000002436 0.000004536 0.000002884 -0.000000664 -0.000001114 -0.000000757 -0.000000362 -0.000000040 -0.000002879 0.000001668 0.000002237 0.000003229 -0.000000163 -0.000000659 -0.000002380 -0.000001791 0.000002851 0.000001955 0.000000578 0.000000478 0.000002915 -0.000000601 -0.000000575 0.000001776 212.16259999999988 AuxInfo=1/0/N:14,12,13,15,17,9,10,11,5,16,4,6,7,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s2;s6;s3s5;s7;s7;s8;s9;s10;s12s13;s11;s3;s15s16;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000250864 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:14,12,13,15,17,9,10,11,5,16,4,6,7,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s2;s6;s3s5;s7;s7;s8;s9;s10;s12s13;s11;s3;s15s16;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6055.inp" -scrdir="/scratch/" chk=000250864-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 000250864 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 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 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 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| 0.000111 0.000034 0.074420 0.026701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.431123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.4945509172 202 472 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,12,13,15,17,9,10,11,5,16,4,6,7,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s2;s6;s3s5;s7;s7;s8;s9;s10;s12s13;s11;s3;s15s16;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.520105 0.000000 5.184523 4.318044 0.000000 2.382184 1.487228 2.985631 0.000000 2.940351 2.497708 2.457326 1.541910 0.000000 2.402398 1.494845 5.243768 2.471321 3.838775 0.000000 2.985328 2.498018 6.585014 3.824590 4.991185 1.522263 0.000000 4.343881 3.841843 1.374005 2.534973 1.517864 4.997679 6.298302 0.000000 3.850622 3.712355 7.792870 4.950271 6.192258 2.553482 1.415737 7.470496 0.000000 3.510765 2.957445 6.870051 4.366032 5.234953 2.552626 1.418753 6.611263 2.441171 0.000000 5.103523 4.944241 2.438153 3.675411 2.569705 6.126801 7.422197 1.418492 8.511876 7.789863 0.000000 4.913338 4.876162 9.037592 6.219787 7.358020 3.855796 2.459177 8.705130 1.414235 2.823385 9.755525 0.000000 4.645972 4.324693 8.251825 5.761898 6.567780 3.853021 2.458503 7.975640 2.821066 1.412348 9.127634 2.444559 0.000000 5.250360 5.126954 9.243524 6.564687 7.523447 4.367372 2.845484 8.930870 2.450201 2.451439 10.034467 1.413652 1.415384 0.000000 6.462761 6.196493 2.835156 4.829662 3.854528 7.281437 8.644651 2.445682 9.729184 9.037334 1.413022 11.009759 10.399137 11.316337 0.000000 6.468295 5.651267 1.363285 4.267318 3.715947 6.502692 7.884994 2.349882 9.055844 8.205275 2.764154 10.328226 9.588199 10.570241 2.425195 0.000000 7.065590 6.504464 2.446851 5.078956 4.312084 7.452599 8.857878 2.795327 9.983241 9.229473 2.434680 11.279719 10.614900 11.569041 1.413222 1.414193 0.000000 2.573558 2.157080 3.378343 1.114008 2.192366 2.751569 4.186810 2.833555 5.072498 5.003094 3.676887 6.424138 6.366171 6.981185 4.760924 4.477098 5.105574 0.000000 3.346905 2.100152 2.615452 1.105364 2.163383 2.669785 4.054378 2.717872 5.218320 4.542356 4.029671 6.484933 5.951920 6.798210 4.967573 3.851607 4.901669 1.800110 0.000000 2.618907 2.789058 3.384162 2.174777 1.102909 4.184879 5.202988 2.168447 6.296633 5.468790 2.666223 7.413618 6.718927 7.600962 4.073720 4.514706 4.840826 2.511083 3.076896 0.000000 3.283688 2.652909 2.759954 2.152623 1.107235 4.045214 4.984879 2.152483 6.302734 4.926642 3.260208 7.343683 6.197638 7.302864 4.451270 4.037713 4.771877 3.085486 2.503720 1.787182 0.000000 2.586301 2.161681 5.547894 2.757703 4.201190 1.112340 2.174776 5.227847 2.651308 3.459992 6.205175 4.060636 4.627736 4.871496 7.318486 6.718550 7.552896 2.569050 3.069101 4.423427 4.658792 0.000000 3.349041 2.088708 4.936323 2.628603 4.041872 1.109156 2.167247 4.988662 3.173821 2.956354 6.237967 4.404560 4.249823 4.841593 7.259291 6.127396 7.217487 3.014298 2.344078 4.639700 4.169213 1.795006 0.000000 4.055673 4.019581 7.886258 5.042036 6.384259 2.755489 2.176419 7.554134 1.097097 3.435750 8.514353 2.178886 3.918101 3.442749 9.679489 9.082352 9.946003 4.926100 5.326548 6.462068 6.672299 2.395388 3.362481 0.000000 3.454478 2.669285 6.161622 3.952753 4.604042 2.738239 2.169637 5.949855 3.428865 1.096070 7.169238 3.919376 2.186259 3.449219 8.390579 7.495362 8.541083 4.783106 4.062981 4.933624 4.118232 3.796691 2.972141 4.333292 0.000000 4.861242 5.030943 3.419061 3.948189 2.787458 6.277779 7.478140 2.179490 8.499213 7.851822 1.095012 9.699356 9.132038 9.987144 2.186648 3.858641 3.435958 3.860930 4.553091 2.425063 3.516468 6.296974 6.573593 8.493200 7.291034 0.000000 5.742373 5.819896 9.964991 7.109851 8.292100 4.730343 3.448968 9.615494 2.178287 3.919360 10.619266 1.095991 3.439552 2.179617 11.864464 11.232749 12.155882 7.197746 7.390829 8.301740 8.348358 4.743200 5.273707 2.505836 5.015322 10.529428 0.000000 5.336077 4.987753 8.670839 6.389804 7.017014 4.727991 3.449334 8.418587 3.917254 2.176731 9.578882 3.438742 1.096194 2.180180 10.844016 10.000501 11.042736 7.108438 6.546852 7.177756 6.491676 5.592851 5.043495 5.014282 2.518838 9.589110 4.346928 0.000000 0.993296 1.984778 5.753047 3.095898 3.418957 2.856664 2.985587 4.909431 3.877342 3.142432 5.678944 4.706803 4.115368 4.810752 7.070313 7.071496 7.691085 3.491224 3.978867 3.045823 3.475683 3.264301 3.801174 4.305050 3.053863 5.386484 5.583559 4.684107 0.000000 6.250783 6.190831 10.294151 7.640642 8.551537 5.463232 3.941389 9.976097 3.444248 3.445067 11.071384 2.181296 2.183267 1.095905 12.366107 11.624806 12.629041 8.067002 7.874235 8.597793 8.283901 5.947196 5.914267 4.348792 4.357297 10.997409 2.513557 2.514228 5.739834 0.000000 7.195315 7.091814 3.930591 5.759436 4.748240 8.194098 9.544731 3.443359 10.583353 9.962299 2.182813 11.862655 11.307521 12.196662 1.095444 3.428332 2.184871 5.593600 5.987886 4.780595 5.367440 8.162183 8.241129 10.493015 9.337888 2.528998 12.688962 11.756846 7.795153 13.239599 0.000000 7.204141 6.220699 2.088344 4.898012 4.545630 6.919186 8.280005 3.321959 9.449890 8.572397 3.860188 10.705732 9.937477 10.928687 3.430137 1.096708 2.188062 5.156302 4.265079 5.445401 4.743861 7.176939 6.381091 9.486546 7.852325 4.954203 11.610953 10.326975 7.796770 11.972890 4.353574 0.000000 8.145883 7.565694 3.425233 6.127817 5.405085 8.460321 9.883583 3.889148 10.994352 10.267201 3.439574 12.303694 11.655261 12.608745 2.193148 2.182905 1.094552 6.111694 5.883810 5.924948 5.836344 8.532268 8.168592 10.926287 9.573022 4.361858 13.169205 12.077433 8.783337 13.671435 2.542262 2.528607 0.000000 C14H16N2O 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 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,12,13,15,17,9,10,11,5,16,4,6,7,8,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.2/rA:33ONN2CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s2;s6;s3s5;s7;s7;s8;s9;s10;s12s13;s11;s3;s15s16;s4;s4;s5;s5;s6;s6;s9;s10;s11;s12;s13;s1;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8033824 0.1451446 0.1432136 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= 9045 NPrTT= 46158 LenC2= 7668 LenP2D= 24881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.06D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.546780240963 -726.617224110863 -0.070443869900 -726.748360320785 -0.131136209922 -726.529226478106 0.219133842679 -726.762689375365 -0.233462897259 -726.785063537652 -0.022374162286 -726.785175722546 -0.000112184895 -726.785183074718 -0.000007352172 -726.785186789269 -0.000003714552 -726.785220579702 -0.000033790433 -726.785220675920 -0.000000096217 -726.785220724817 -0.000000048897 -726.785220788466 -0.000000063649 -726.785220791217 -0.000000002752 -726.785220791434 -0.000000000217 -726.785220791480 -0.000000000046 -726.785220791475 0.000000000005 -726.785220791 17 7.230944885233e+02 -3.822859882159e+03 1.307485621927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389202. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 3.55D+02 7.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.11D+02 1.78D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 3.88D-01 6.66D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 9.02D-05 7.95D-04. 66 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.26D-08 1.58D-05. 5 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 1.77D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 6.77D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.92D-15 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.494 7.184 128.548 12.784 -2.243 124.984 370.598 15.792 258.251 29.876 -9.977 239.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1818.700S 2018-02-10T02:37:33.000+01:00 -18.77363 -14.03767 -13.99670 -9.94618 -9.93798 -9.92678 -9.92423 -9.91803 -9.91688 -9.91634 -9.91160 -9.90417 -9.90376 -9.90330 -9.90214 -9.89892 -9.89305 -0.94602 -0.86496 -0.78951 -0.76892 -0.73194 -0.71904 -0.69075 -0.67036 -0.65381 -0.60283 -0.57243 -0.55890 -0.54264 -0.52586 -0.51930 -0.46570 -0.45842 -0.45144 -0.43808 -0.42684 -0.41180 -0.40366 -0.39740 -0.38205 -0.37788 -0.37223 -0.36867 -0.36102 -0.35294 -0.34464 -0.33807 -0.31971 -0.31529 -0.31299 -0.30215 -0.29558 -0.29319 -0.25859 -0.23353 -0.23107 -0.22315 -0.21725 -0.20238 -0.18141 -0.06326 -0.04884 -0.03710 -0.03440 0.01415 0.07042 0.07814 0.08519 0.09760 0.10154 0.10908 0.11877 0.12386 0.12595 0.13004 0.13421 0.14092 0.14740 0.15064 0.16171 0.16918 0.17237 0.17525 0.17771 0.18987 0.19161 0.19837 0.21473 0.22628 0.22798 0.23862 0.24219 0.25043 0.25908 0.26768 0.27195 0.27680 0.28473 0.28977 0.30786 0.31464 0.32223 0.33123 0.33831 0.34297 0.34667 0.35436 0.35762 0.36036 0.36114 0.36567 0.37244 0.38059 0.38591 0.39276 0.39766 0.40567 0.41014 0.41415 0.41830 0.42301 0.43374 0.43616 0.44021 0.45187 0.45921 0.47554 0.49095 0.50582 0.51365 0.54329 0.55670 0.57539 0.58682 0.59400 0.60567 0.61426 0.62166 0.63292 0.63730 0.64858 0.66179 0.68358 0.69653 0.72041 0.73627 0.76139 0.76979 0.79684 0.82412 0.85199 0.88275 0.88844 0.90512 0.90736 0.91560 0.92615 0.92763 0.94625 0.97061 0.97804 0.98802 1.01043 1.02739 1.04262 1.05118 1.07425 1.10130 1.12305 1.14348 1.17001 1.18121 1.20070 1.23802 1.24177 1.27451 1.28628 1.33022 1.38778 1.41425 1.48313 1.48704 1.56038 1.62913 22.31843 22.35864 22.48243 22.53002 22.54075 22.55800 22.58656 22.62245 22.63167 22.66261 22.68509 22.68751 22.73046 22.77995 31.49977 31.54655 41.46872 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 31 32 33 O N N 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 H H -0.447677 -0.066467 -0.044922 -0.354164 -0.502435 -0.486934 0.451364 0.206138 -0.439644 -0.387362 -0.369509 -0.221742 -0.226426 -0.243164 -0.173486 -0.363996 -0.188128 0.205826 0.255618 0.240042 0.225764 0.219083 0.225750 0.233241 0.263110 0.242239 0.224996 0.224884 0.363951 0.227453 0.237753 0.238201 0.230643 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 O N N C C C C C C C C C C C C C C -0.083726 -0.066467 -0.044922 0.107279 -0.036630 -0.042101 0.451364 0.206138 -0.206402 -0.124252 -0.127269 0.003254 -0.001542 -0.015712 0.064267 -0.125794 0.042515 0.00000 -5.24682441e-01 2.70014199e-01 -4.15766799e-02 2.35493727e+02 7.18396015e+00 1.28548473e+02 1.27835945e+01 -2.24336626e+00 1.24984183e+02 -4.0951 -0.0008 0.0002 0.0005 2.7401 10.3047 21.2755 23.3413 32.3076 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 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|A|A|A|A|A|A|A|A|A 21.2494 22.8425 32.2454 51.1965 69.9129 85.2090 123.7455 197.5735 205.5377 231.7140 268.0084 287.3380 340.8062 380.4543 403.7773 406.0582 411.9085 458.1244 487.7981 514.3827 586.8356 615.9112 616.6005 638.8389 705.2292 731.4350 748.1860 754.6879 768.1621 800.5645 815.9978 831.9113 860.1220 899.1143 913.4344 953.4516 954.8872 965.9997 973.4077 982.4623 989.9957 998.3092 999.9207 1024.6151 1034.3790 1039.7386 1056.6849 1073.9625 1089.3866 1109.9823 1164.3484 1170.4501 1173.1843 1182.0609 1213.1384 1225.4820 1228.5060 1258.1152 1277.2539 1292.4857 1302.1401 1309.2795 1322.4918 1339.1690 1372.0163 1388.1636 1413.8327 1433.4912 1444.1259 1452.5611 1455.5219 1469.1614 1483.4454 1564.5060 1582.4269 1594.9231 1615.6501 2921.5971 2934.1180 3000.0298 3005.3517 3048.6690 3081.5728 3116.9836 3123.0398 3123.5204 3134.9604 3136.3663 3146.8494 3152.2326 3162.0457 3169.2057 3545.5791 4.7379 4.2801 4.2204 3.8904 5.0157 4.3826 2.7879 4.5021 4.7146 3.6861 2.0436 1.6384 2.3211 3.0057 3.3992 2.8587 2.6670 3.3696 3.5941 3.3877 5.6868 6.4315 6.0145 4.6828 2.1803 2.8673 2.1963 1.5693 2.0385 1.4764 3.8167 3.6055 1.2480 1.3158 1.3947 1.8953 2.3184 3.3875 3.0143 1.3918 6.2027 1.3284 1.3415 2.2308 1.9424 2.4108 3.2386 1.8771 1.6926 1.7916 1.0727 1.0594 1.3102 1.1085 2.3089 1.3112 1.6415 1.2799 2.1776 1.2506 1.9122 1.5522 1.7427 1.4664 1.7979 3.5646 1.9403 1.3466 1.5574 1.2235 1.8927 1.1078 2.3423 5.7734 5.8800 6.1765 6.1546 1.0667 1.0622 1.0625 1.0963 1.0913 1.0997 1.0858 1.0883 1.0869 1.0887 1.0916 1.0960 1.0946 1.1015 1.1016 1.0677 0.0013 0.0013 0.0026 0.0060 0.0144 0.0187 0.0252 0.1035 0.1173 0.1166 0.0865 0.0797 0.1588 0.2563 0.3265 0.2777 0.2666 0.4167 0.5039 0.5281 1.1539 1.4375 1.3473 1.1260 0.6389 0.9038 0.7244 0.5266 0.7087 0.5575 1.4973 1.4702 0.5440 0.6267 0.6856 1.0151 1.2455 1.8624 1.6828 0.7915 3.5818 0.7800 0.7903 1.3799 1.2245 1.5356 2.1306 1.2756 1.1835 1.3006 0.8568 0.8551 1.0624 0.9125 2.0021 1.1602 1.4596 1.1937 2.0931 1.2309 1.9103 1.5677 1.7958 1.5495 1.9940 4.0471 2.2852 1.6304 1.9136 1.5210 2.3625 1.4088 3.0370 8.3261 8.6751 9.2570 9.4655 5.3643 5.3877 5.6343 5.8341 5.9761 6.1525 6.2156 6.2537 6.2477 6.3043 6.3267 6.3943 6.4083 6.4890 6.5188 7.9079 0.9306 1.5880 0.6513 0.9759 0.1102 0.6010 0.7306 1.3203 2.7012 2.1090 85.2275 104.7761 1.5103 1.6195 5.7938 0.3832 18.4371 10.2472 11.9592 8.3568 0.6221 0.9140 0.7352 7.2127 29.3727 70.1333 18.3655 39.6147 26.5681 3.0232 4.6180 6.0666 0.3382 0.1543 6.1612 5.2683 5.5923 2.5078 21.4810 0.5154 0.2073 0.8683 0.1968 9.6513 10.4389 4.6335 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