Gaussian 09 GINC-KIMIK2029 CBGUSER 000239735 EM64L-G09RevD.01 4-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 245.61959999999988 0 1 AuxInfo=1/0/N:17,18,16,6,7,4,5,15,8,13,11,12,9,14,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:8.3,11.3,12.3,13.3,14.3,15.3/rA:40ClONCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s2s9;s9;s10;s12;s1s11;s12s14;s11;s13;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7532.inp" -scrdir="/scratch/" chk=000239735.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 000239735 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 10 40 4 5 8 6 19 20 7 21 22 7 23 24 25 26 9 27 28 10 11 12 14 16 13 15 17 18 29 15 30 31 32 33 34 35 36 37 38 39 1.7286 1.3641 1.0226 1.5028 1.5026 1.5022 1.5437 1.1044 1.1115 1.5435 1.1109 1.1066 1.5397 1.1025 1.1022 1.1022 1.1027 1.5083 1.1162 1.1171 1.4134 1.4094 1.4187 1.4024 1.4925 1.5149 1.3925 1.5341 1.5342 1.1248 1.3974 1.0915 1.1016 1.1017 1.1004 1.0948 1.0949 1.0963 1.096 1.095 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 3 3 3 9 9 27 8 8 10 2 2 9 9 9 14 10 10 13 12 12 12 17 17 18 1 1 11 12 12 14 11 11 11 31 31 32 13 13 13 34 34 35 13 13 13 37 37 38 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 40 5 8 8 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 10 11 11 9 12 12 14 16 16 13 15 15 17 18 29 18 29 29 11 15 15 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.1285 105.4086 111.8911 112.4806 108.0818 112.2765 106.5325 112.2279 110.6783 106.9085 108.1001 106.7408 111.7724 110.9058 112.2895 106.9101 105.95 111.1641 111.0565 110.9948 111.4382 106.3241 106.0569 111.0246 111.0809 111.4592 111.0133 106.2906 111.0747 107.89 112.3394 108.384 110.5737 106.353 120.6667 120.6464 118.6208 122.9273 114.6373 122.4325 118.3378 122.8583 118.8032 120.3012 117.9413 121.7573 110.3999 110.6937 108.3608 111.3669 107.9805 107.9178 119.1123 118.0657 122.8215 119.8166 120.1754 120.0074 110.9605 111.118 113.091 106.5987 107.522 107.2381 112.0467 111.0784 110.9337 107.5248 107.4109 107.6402 110.9842 111.0119 112.0965 107.653 107.4519 107.4354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 40 40 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 27 27 28 28 8 8 11 11 8 8 10 10 2 2 9 9 9 9 16 16 9 9 9 14 14 14 10 10 10 15 15 15 10 10 13 13 12 12 12 18 18 18 29 29 29 12 12 12 17 17 17 29 29 29 1 1 11 11 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 10 10 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 9 12 6 19 20 6 19 20 7 21 22 7 21 22 9 27 28 9 27 28 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 10 11 10 11 10 11 2 12 2 12 14 16 14 16 13 15 13 15 1 15 1 15 31 32 33 31 32 33 17 18 29 17 18 29 14 30 14 30 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 12 30 12 30 13.0086 -167.5968 -24.9698 -149.2881 94.0033 97.5908 -26.7275 -143.4361 24.6856 -94.6773 148.7575 -97.4958 143.1413 26.5761 173.7508 55.0942 -61.811 -67.8133 173.5301 56.6249 15.7051 -104.974 136.8607 140.0526 19.3735 -98.7918 -100.6022 138.7187 20.5534 -14.9907 -136.2202 105.7302 101.7045 -19.5251 -137.5746 -138.7515 100.019 -18.0306 -0.4277 120.5217 -121.1924 120.3611 -118.6895 -0.4035 -121.3366 -0.3872 117.8988 -46.101 136.8944 72.2577 -104.7469 -171.5328 11.4626 4.3114 -175.0366 -178.6243 2.0277 175.4774 -4.2279 -1.5875 178.7071 -0.5057 179.5923 178.8922 -1.0098 -179.5009 0.2234 0.2166 179.9409 117.8215 -123.7613 -3.0965 -61.8826 56.5346 177.1994 -115.741 120.4788 2.3223 64.1572 -59.623 -177.7796 -0.4104 179.8558 179.6891 -0.0447 -63.8496 175.868 56.1875 59.5408 -60.7416 179.5778 177.8542 57.5718 -62.1088 -55.2098 -174.8958 64.9482 -178.4325 61.8814 -58.2746 63.2164 -56.4696 -176.6256 -179.4665 0.2678 0.8065 -179.4593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 240 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 40 40 40 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= 12246 NPrTT= 60474 LenC2= 11025 LenP2D= 35138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.54D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00123 0.00260 0.00313 0.00326 0.00453 0.00587 0.01070 0.01430 0.01536 0.01715 0.01984 0.02032 0.02108 0.02134 0.02169 0.02221 0.02248 0.02587 0.03814 0.03983 0.04333 0.04661 0.04779 0.04972 0.05167 0.05273 0.05391 0.05463 0.05529 0.05538 0.05597 0.05711 0.06011 0.06097 0.06622 0.06988 0.07042 0.07237 0.07355 0.08177 0.08570 0.08985 0.09521 0.09632 0.11032 0.11406 0.13825 0.14230 0.14872 0.15050 0.15566 0.15954 0.15992 0.16001 0.16004 0.16006 0.16025 0.16033 0.16291 0.17706 0.18234 0.19249 0.20352 0.21060 0.22638 0.24024 0.24672 0.25027 0.25619 0.26315 0.26663 0.27104 0.27505 0.28636 0.28903 0.29090 0.30259 0.30428 0.30941 0.31124 0.31558 0.31630 0.32022 0.32339 0.32481 0.32730 0.33060 0.33213 0.33249 0.33404 0.33413 0.33443 0.33453 0.33535 0.33704 0.33974 0.34096 0.34127 0.34237 0.34252 0.34273 0.34349 0.34677 0.35572 0.40528 0.40981 0.44068 0.45212 0.46034 0.49104 0.60756 0.71871 1.72866 RFO step: Lambda=-2.87987034D-08. 1 2 3 0.00146707 0.00000138 0.00000000 0.00000087 0.00000001 0.00000001 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 R35 R36 R37 R38 R39 R40 R41 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.48653 2.62851 2.02665 2.83292 2.84279 2.86061 2.94854 2.08366 2.08924 2.94998 2.08842 2.08283 2.96006 2.08630 2.08502 2.08515 2.08610 2.88283 2.09593 2.09174 2.70762 2.69525 2.69097 2.67335 2.87244 2.88821 2.66713 2.93267 2.93291 2.08769 2.65790 2.06855 2.09041 2.07943 2.09175 2.09126 2.09049 2.08776 2.08800 2.09042 2.09115 1.83811 1.80563 1.97490 1.96659 1.84956 1.92813 1.88373 1.98637 1.92689 1.88688 1.85270 1.88178 1.91836 1.93294 1.98976 1.88569 1.82330 1.93452 1.94148 1.93418 1.95794 1.87358 1.83053 1.93502 1.93981 1.95407 1.93555 1.87026 1.94268 1.84699 1.94161 1.90972 1.94370 1.87514 2.05994 2.11086 2.11031 2.09266 2.07726 2.11325 2.03213 2.11580 2.13511 2.10883 2.05471 2.11965 1.94451 1.94434 1.86238 1.93418 1.88796 1.88723 2.09966 2.03416 2.14935 2.10652 2.09284 2.08382 1.94721 1.93485 1.94657 1.87841 1.87509 1.87844 1.94219 1.92787 1.93848 1.88070 1.88319 1.88932 1.93910 1.92756 1.94212 1.88953 1.88267 1.88077 0.26554 -2.87955 -0.67175 -2.83103 1.39257 1.46173 -0.69756 -2.75714 0.64385 -1.42818 2.80346 -1.49517 2.71599 0.66445 2.94251 0.86937 -1.16190 -1.29981 2.91024 0.87896 0.43744 -1.64657 2.55344 2.55975 0.47573 -1.60744 -1.59800 2.60118 0.51801 -0.36697 -2.47925 1.72570 1.67101 -0.44127 -2.51950 -2.48129 1.68962 -0.38861 -0.04097 2.05871 -2.13648 2.04328 -2.14023 -0.05224 -2.14603 -0.04635 2.04164 -0.66824 2.54192 1.36693 -1.70610 -2.84584 0.36432 0.07872 -3.05930 -3.13142 0.01375 3.06392 -0.05986 -0.00712 -3.13090 -0.00537 3.13734 3.13267 -0.00780 -3.14027 -0.00507 -0.01671 3.11850 1.06688 -3.12304 -1.03016 -2.05583 0.03744 2.13031 -2.06410 2.04935 -0.00689 1.07633 -1.09341 3.13354 -0.00421 3.14122 3.13851 0.00076 -1.09598 3.09902 1.00243 1.07948 -1.00871 -3.10530 -3.13770 1.05730 -1.03929 -1.00032 -3.09736 1.09781 3.10732 1.01027 -1.07775 1.04087 -1.05618 3.13899 -3.13678 0.00099 0.01098 -3.13444 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00007 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 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 0.00001 0.00001 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-0.00012 -0.00014 -0.00011 -0.00008 -0.00010 -0.00007 0.00011 0.00009 0.00008 0.00007 0.00006 0.00005 0.00007 0.00005 0.00004 -0.00010 -0.00005 -0.00016 -0.00011 -0.00009 -0.00004 -0.00004 0.00007 -0.00009 0.00002 -0.00012 -0.00003 -0.00007 0.00002 -0.00002 0.00016 -0.00013 0.00005 0.00011 0.00004 0.00002 -0.00005 -0.00004 -0.00001 -0.00006 0.00006 0.00009 0.00004 0.00070 0.00067 0.00065 0.00051 0.00048 0.00046 -0.00007 -0.00007 0.00011 0.00011 0.00000 -0.00002 -0.00002 0.00005 0.00003 0.00003 0.00004 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 -0.00004 -0.00004 0.00003 0.00003 -0.00002 -0.00002 0.00011 0.00005 -0.00004 0.00010 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00007 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00007 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00003 0.00006 0.00004 -0.00003 0.00001 -0.00005 -0.00003 0.00002 -0.00006 0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 -0.00010 0.00002 -0.00005 0.00006 0.00012 -0.00007 0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00001 -0.00018 0.00020 0.00000 0.00002 -0.00010 0.00006 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00007 0.00003 -0.00016 0.00001 0.00003 0.00002 -0.00006 0.00002 -0.00004 0.00007 0.00001 0.00001 0.00002 -0.00002 0.00010 -0.00002 -0.00002 -0.00007 0.00043 0.00044 0.00020 0.00013 0.00017 0.00024 0.00017 0.00020 -0.00008 -0.00003 -0.00003 -0.00008 -0.00002 -0.00003 0.00024 0.00039 0.00030 0.00027 0.00042 0.00033 -0.00026 -0.00026 -0.00021 -0.00017 -0.00017 -0.00012 -0.00023 -0.00024 -0.00019 -0.00009 -0.00011 -0.00011 -0.00016 -0.00018 -0.00018 -0.00015 -0.00017 -0.00017 0.00020 0.00020 0.00021 0.00020 0.00020 0.00021 0.00017 0.00017 0.00019 -0.00050 -0.00051 -0.00069 -0.00070 -0.00054 -0.00055 0.00002 0.00001 0.00003 0.00002 -0.00014 -0.00027 -0.00015 -0.00027 -0.00022 0.00012 -0.00021 0.00013 0.00017 0.00013 0.00030 0.00026 0.00092 0.00100 0.00094 0.00078 0.00086 0.00081 0.00256 0.00252 0.00233 0.00220 0.00217 0.00198 -0.00015 -0.00012 0.00020 0.00022 0.00014 0.00009 0.00009 0.00028 0.00023 0.00023 0.00030 0.00025 0.00025 0.00024 0.00026 0.00030 0.00031 0.00034 0.00038 0.00039 0.00042 0.00046 -0.00002 -0.00005 0.00002 -0.00001 3.48652 2.62849 2.02676 2.83296 2.84274 2.86071 2.94852 2.08366 2.08924 2.95001 2.08842 2.08283 2.96004 2.08629 2.08503 2.08515 2.08609 2.88279 2.09591 2.09172 2.70769 2.69524 2.69094 2.67336 2.87245 2.88820 2.66714 2.93272 2.93284 2.08770 2.65787 2.06855 2.09040 2.07941 2.09176 2.09126 2.09049 2.08775 2.08800 2.09042 2.09115 1.83814 1.80565 1.97487 1.96661 1.84962 1.92817 1.88370 1.98638 1.92684 1.88686 1.85271 1.88172 1.91838 1.93291 1.98978 1.88570 1.82332 1.93450 1.94148 1.93417 1.95797 1.87355 1.83054 1.93500 1.93980 1.95409 1.93554 1.87027 1.94264 1.84689 1.94163 1.90967 1.94375 1.87525 2.05987 2.11095 2.11030 2.09265 2.07728 2.11325 2.03213 2.11575 2.13517 2.10881 2.05471 2.11966 1.94433 1.94455 1.86238 1.93420 1.88785 1.88729 2.09964 2.03417 2.14936 2.10652 2.09282 2.08383 1.94728 1.93488 1.94641 1.87842 1.87512 1.87846 1.94212 1.92789 1.93845 1.88077 1.88320 1.88933 1.93912 1.92753 1.94222 1.88951 1.88266 1.88069 0.26597 -2.87911 -0.67154 -2.83090 1.39274 1.46196 -0.69739 -2.75694 0.64376 -1.42820 2.80344 -1.49525 2.71597 0.66443 2.94275 0.86976 -1.16161 -1.29954 2.91066 0.87929 0.43718 -1.64683 2.55323 2.55958 0.47556 -1.60755 -1.59823 2.60094 0.51782 -0.36706 -2.47936 1.72559 1.67085 -0.44145 -2.51968 -2.48143 1.68945 -0.38878 -0.04077 2.05891 -2.13626 2.04347 -2.14003 -0.05202 -2.14586 -0.04618 2.04183 -0.66874 2.54141 1.36624 -1.70680 -2.84638 0.36377 0.07873 -3.05929 -3.13139 0.01377 3.06378 -0.06012 -0.00727 -3.13117 -0.00560 3.13746 3.13246 -0.00767 -3.14010 -0.00493 -0.01641 3.11875 1.06779 -3.12204 -1.02922 -2.05505 0.03830 2.13112 -2.06154 2.05187 -0.00456 1.07853 -1.09125 3.13551 -0.00436 3.14110 3.13871 0.00098 -1.09584 3.09911 1.00252 1.07976 -1.00848 -3.10507 -3.13740 1.05755 -1.03904 -1.00008 -3.09711 1.09811 3.10763 1.01061 -1.07737 1.04126 -1.05576 3.13945 -3.13680 0.00094 0.01100 -3.13444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.007546 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.005214e-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 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 10 40 4 5 8 6 19 20 7 21 22 7 23 24 25 26 9 27 28 10 11 12 14 16 13 15 17 18 29 15 30 31 32 33 34 35 36 37 38 39 1.845 1.3909 1.0725 1.4991 1.5043 1.5138 1.5603 1.1026 1.1056 1.5611 1.1051 1.1022 1.5664 1.104 1.1033 1.1034 1.1039 1.5255 1.1091 1.1069 1.4328 1.4263 1.424 1.4147 1.52 1.5284 1.4114 1.5519 1.552 1.1048 1.4065 1.0946 1.1062 1.1004 1.1069 1.1066 1.1062 1.1048 1.1049 1.1062 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 3 3 3 9 9 27 8 8 10 2 2 9 9 9 14 10 10 13 12 12 12 17 17 18 1 1 11 12 12 14 11 11 11 31 31 32 13 13 13 34 34 35 13 13 13 37 37 38 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 40 5 8 8 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 10 11 11 9 12 12 14 16 16 13 15 15 17 18 29 18 29 29 11 15 15 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 105.3161 103.4548 113.1534 112.6771 105.9719 110.474 107.9296 113.8106 110.4026 108.1105 106.1516 107.8179 109.9137 110.7492 114.0049 108.0419 104.4672 110.8396 111.2387 110.8202 112.1816 107.3484 104.8817 110.8683 111.1431 111.9599 110.8989 107.1579 111.3076 105.8247 111.2458 109.4189 111.3656 107.4373 118.0259 120.9433 120.912 119.9007 119.0185 121.0805 116.4325 121.2267 122.3325 120.8268 117.7262 121.4469 111.4125 111.4028 106.7065 110.8203 108.172 108.1303 120.3017 116.5487 123.1486 120.6945 119.9108 119.3943 111.5669 110.8588 111.5303 107.625 107.435 107.6266 111.2792 110.4591 111.0669 107.7563 107.8989 108.2502 111.1021 110.4409 111.2754 108.2622 107.8692 107.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 40 40 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 27 27 28 28 8 8 11 11 8 8 10 10 2 2 9 9 9 9 16 16 9 9 9 14 14 14 10 10 10 15 15 15 10 10 13 13 12 12 12 18 18 18 29 29 29 12 12 12 17 17 17 29 29 29 1 1 11 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 10 10 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 9 12 6 19 20 6 19 20 7 21 22 7 21 22 9 27 28 9 27 28 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 10 11 10 11 10 11 2 12 2 12 14 16 14 16 13 15 13 15 1 15 1 15 31 32 33 31 32 33 17 18 29 17 18 29 14 30 14 30 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 12 30 12 15.2146 -164.9863 -38.4884 -162.2062 79.7884 83.7508 -39.967 -157.9724 36.8896 -81.8286 160.6267 -85.6668 155.615 38.0703 168.5933 49.8114 -66.5721 -74.4737 166.7444 50.3609 25.0634 -94.3418 146.3015 146.6626 27.2574 -92.0993 -91.5584 149.0364 29.6797 -21.0261 -142.0508 98.8754 95.742 -25.2827 -144.3565 -142.1672 96.8081 -22.2657 -2.3471 117.9555 -122.4112 117.0712 -122.6262 -2.9929 -122.9585 -2.6559 116.9774 -38.2872 145.6413 78.3191 -97.7524 -163.0546 20.874 4.5101 -175.2848 -179.4172 0.7879 175.5496 -3.4296 -0.4082 -179.3874 -0.3079 179.7564 179.4887 -0.4469 -179.9241 -0.2902 -0.9572 178.6767 61.1276 -178.9369 -59.0238 -117.7906 2.1449 122.0581 -118.2641 117.4188 -0.3948 61.6692 -62.6479 179.5384 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 245.61959999999988 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3.981681 1.109117 2.163897 2.958086 3.136927 4.244966 5.391195 4.328268 4.779343 3.501137 6.118610 6.582677 2.281999 3.516667 4.208073 3.675843 3.437161 4.517630 5.041470 4.147463 0.000000 5.407215 3.908510 2.175108 2.846943 2.718127 2.949372 2.900325 1.106900 2.186970 3.453579 2.699938 4.663329 6.009254 4.098504 4.894359 2.544414 6.969987 6.897210 2.996693 3.885703 3.778670 2.747604 2.700334 4.047291 3.995142 2.668082 1.786379 0.000000 6.201252 2.322294 4.812015 6.010050 5.329162 7.225308 6.863312 4.957555 4.012086 2.580950 4.861224 2.127718 1.104757 4.576440 3.433035 6.354024 2.167551 2.167116 6.262399 6.005932 5.198270 5.063540 7.780370 8.002863 7.465752 7.317585 5.183774 5.960077 0.000000 2.854727 4.593847 6.161166 7.604141 6.433277 8.367546 7.707020 5.436821 3.914688 3.426971 3.457671 2.175085 2.777378 2.165126 1.094629 4.736269 3.021131 3.036001 7.804221 8.101536 6.828221 5.633046 8.542118 9.393747 8.469079 7.602820 5.846256 5.968162 3.823684 0.000000 3.901866 5.245427 4.430851 5.200414 4.967188 5.315634 5.202668 2.964821 2.905524 4.254354 2.184111 4.928862 6.429617 3.291473 4.513984 1.106199 7.014083 7.349088 5.063343 6.239853 6.012343 4.601044 4.794965 6.382640 6.247986 4.650545 3.131617 2.461226 6.748119 5.394996 0.000000 2.564549 5.893512 5.409895 6.435268 5.574780 6.445758 5.925967 4.087232 3.475885 4.658012 2.170823 4.918783 6.421706 2.674003 4.079410 1.100386 7.030338 7.034049 6.511954 7.410470 6.561103 4.881486 6.048669 7.521035 6.846254 5.233502 4.555131 3.629172 6.974705 4.740046 1.780914 0.000000 3.938166 5.230150 4.099933 5.006126 4.070532 4.793353 4.200859 2.983151 2.891511 4.250243 2.184192 4.944407 6.448539 3.315636 4.542493 1.106908 7.354799 7.056337 5.241418 5.991069 5.119760 3.493696 4.434952 5.842594 5.110489 3.458892 3.692563 2.246002 6.760157 5.432382 1.784006 1.781506 0.000000 5.086775 4.749620 6.980881 8.287069 7.552379 9.388396 8.980831 6.480891 5.129541 4.122339 5.190631 2.837950 2.208983 4.198968 2.912301 6.593676 1.106647 2.834111 8.343226 8.570166 7.732576 7.000764 9.671914 10.331400 9.736834 9.124013 6.592835 7.293690 3.100165 2.442215 6.994207 6.783277 7.354618 0.000000 6.689241 4.633218 7.128203 8.311095 7.739955 9.567551 9.250222 6.966307 5.817533 4.531438 6.265401 3.504062 2.198254 5.521358 4.176867 7.748746 1.106239 2.788777 8.389096 8.367361 7.691621 7.364989 10.005673 10.393230 9.912677 9.596177 7.017775 7.927568 2.513923 3.950005 8.098225 8.121604 8.399661 1.787493 0.000000 5.828541 3.838512 6.159511 7.278490 7.016947 8.553910 8.419007 5.747906 4.674701 3.577794 5.117111 2.791659 2.204896 4.553605 3.443806 6.514509 1.104793 3.522771 7.185141 7.493335 7.176904 6.709696 8.844878 9.437288 9.222917 8.699747 5.621361 6.695760 2.515585 3.524738 6.687442 6.940473 7.266442 1.787945 1.791596 0.000000 5.836273 3.811375 5.636700 7.018738 5.485901 7.847460 6.990234 5.824826 4.675912 3.566688 5.120462 2.791252 2.205552 4.558245 3.455543 6.533826 3.523171 1.104920 7.572800 7.062916 5.277772 4.849651 8.457271 8.630276 7.386592 7.282011 6.457680 6.564990 2.516238 3.545222 7.277039 6.945600 6.739157 3.855035 3.800846 4.379425 0.000000 6.694546 4.618722 6.868999 8.177830 6.977084 9.204879 8.523738 7.002960 5.817800 4.525704 6.267298 3.503836 2.198107 5.524388 4.183362 7.758638 2.789227 1.106203 8.585189 8.143468 6.729648 6.452894 9.806445 9.972568 8.965289 8.877109 7.426647 7.862765 2.512686 3.962119 8.390931 8.124879 8.138320 3.167595 2.565211 3.800294 1.791806 0.000000 5.094358 4.736577 6.707690 8.150366 6.738662 9.006262 8.202683 6.523693 5.131546 4.117352 5.194424 2.838642 2.209005 4.203993 2.922476 6.607216 2.833256 1.106590 8.549885 8.345333 6.739170 5.995742 9.459861 9.893789 8.733519 8.336116 7.044385 7.222439 3.099780 2.461986 7.345233 6.788566 7.044591 2.663185 3.165396 3.854559 1.787664 1.787458 0.000000 6.405193 1.072455 1.532572 2.655356 2.503820 3.901507 3.835626 2.236108 2.416211 1.967984 3.832723 3.271372 3.916882 4.581242 4.384324 4.852966 5.037008 4.884241 3.035866 2.822478 2.643801 2.800633 4.485054 4.689009 4.573939 4.441177 2.559693 3.253616 3.362182 5.370876 5.014839 5.841309 4.889415 5.770444 5.704555 4.846997 4.571883 5.568558 5.632687 0.000000 0.4803399 0.2460752 0.1799888 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 60474 LenC2= 11004 LenP2D= 35010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1173.37825645921 -1173.48641715539 -0.108160696183 -1173.74520986988 -0.258792714495 -1173.73829210033 0.006917769559 -1173.76589819306 -0.027606092738 -1173.76743065301 -0.001532459950 -1173.76747049610 -0.000039843086 -1173.76748520953 -0.000014713431 -1173.76763005550 -0.000144845969 -1173.76762986773 0.000000187772 -1173.76763037663 -0.000000508905 -1173.76763056466 -0.000000188032 -1173.76763058182 -0.000000017158 -1173.76763058231 -0.000000000487 -1173.76763058238 -0.000000000069 -1173.76763058240 -0.000000000021 -1173.76763058238 0.000000000016 -1173.76763058 17 1.169466951933e+03 -5.743149720325e+03 1.905182109723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82529976e+00 3.53328299e-02 -4.79046494e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023694640 -0.040402725 0.016743769 -0.023662659 0.025063111 -0.013952145 0.001564247 -0.008492963 -0.008348034 0.001201112 0.016652682 -0.004241299 0.007313485 0.013492178 0.004234469 -0.010252578 -0.003812290 -0.003652150 -0.002154122 -0.004311726 0.009506994 -0.002603717 0.000507871 -0.006065201 -0.001232922 -0.003634169 0.000428769 0.010158234 -0.003644091 0.003872601 -0.000104755 -0.001159949 0.000701561 -0.006749038 0.004961893 -0.002082048 -0.007633693 0.010737786 -0.003500344 -0.009826937 0.027649581 -0.009234974 0.004954877 -0.002156240 0.001227025 -0.008812905 -0.012433667 0.000958582 0.001100532 0.001362907 -0.004876514 -0.000607100 0.003140789 0.003311199 0.004270890 -0.000142361 0.000599410 -0.002688990 -0.003102740 0.000266748 -0.001428375 -0.003086198 0.001220073 0.000617081 0.001695551 -0.004520026 0.000329985 -0.001489998 -0.000500971 -0.000822009 0.000979573 -0.000793996 0.000247641 0.000948406 0.001100214 0.000449415 -0.001413949 -0.000240059 -0.002648377 0.002281475 0.004137832 -0.000500559 0.007922223 -0.001748343 0.006725290 -0.010650669 0.003770652 0.002037986 -0.000710292 0.000738555 0.000570788 -0.003026455 -0.001101883 0.001114527 -0.001857563 0.002273064 0.001709204 -0.002419143 0.000532093 0.004716507 -0.005507112 0.003040954 0.003569900 0.006705208 -0.000180237 -0.002304564 -0.001463455 -0.005231956 -0.004542594 0.000476991 0.004103435 0.003634188 0.006442022 -0.001036113 0.005093672 -0.005526602 0.001871315 0.003501692 -0.010575890 0.006666975 0.040402725 0.007836741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.78847988260 -1173.78849416840 -0.000014285798 -1173.78849404479 0.000000123609 -1173.78849423235 -0.000000187559 -1173.78849424373 -0.000000011378 -1173.78849424446 -0.000000000729 -1173.78849424456 -0.000000000107 -1173.78849424460 -0.000000000033 -1173.78849424 8 1.168768014785e+03 -5.713705289833e+03 1.890825222403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74382 1.22403 0.97459 1.01013 1.08387 0.93234 1.79726 1.78986 1.80058 0.22794 0.22850 0.22811 0.85094 0.75691 0.88889 0.87300 0.73516 0.95333 1.13230 0.85944 0.94152 0.90912 1.10876 1.11117 1.23255 0.27173 0.36563 0.50053 1.15949 0.83080 0.82597 0.80325 1.00437 1.05388 0.92898 0.27015 0.28660 0.10678 1.17437 0.81417 0.73519 0.62719 0.77297 0.93644 0.90895 0.07401 0.19111 0.15995 1.17436 0.81415 0.73345 0.63221 0.90364 0.94090 0.77634 0.11148 0.22000 0.07104 1.17432 0.81427 0.72594 0.61296 0.89945 0.91338 0.83857 0.16336 0.22713 0.08512 1.17431 0.81426 0.72482 0.61681 0.85633 0.91738 0.87867 0.10407 0.21892 0.13498 1.17431 0.81405 0.72480 0.70694 0.87643 0.82585 0.93438 0.10091 0.11481 0.22906 1.17428 0.81391 0.73780 0.43218 0.87085 0.90418 0.83919 -0.04853 -0.12381 0.22540 1.17442 0.81373 0.76310 0.40814 0.91584 0.82330 0.79601 0.09379 0.14524 0.18585 1.17437 0.81388 0.74843 0.41512 0.89152 0.89688 0.79695 -0.20322 -0.07854 0.16153 1.17436 0.81386 0.75060 0.43058 0.89830 0.90179 0.79369 -0.30399 -0.12576 0.17938 1.17429 0.81411 0.71983 0.61169 0.88895 0.88188 0.85742 0.09565 0.15986 0.03764 1.17445 0.81383 0.73297 0.76690 0.88925 0.79505 0.85486 0.04981 0.06176 0.24165 1.17434 0.81393 0.74836 0.53695 0.93603 0.89832 0.79525 0.22293 0.07074 0.22678 1.17417 0.81428 0.72115 0.72488 0.92332 0.89009 0.92224 0.25160 0.18890 0.22195 1.17428 0.81432 0.72659 0.69268 0.88265 0.91747 0.89597 0.18431 0.21695 0.19674 1.17428 0.81431 0.72665 0.69232 0.90934 0.91197 0.87431 0.23292 0.21313 0.15420 0.51555 0.24731 0.51591 0.25433 0.51602 0.24652 0.51331 0.23310 0.51609 0.24553 0.51396 0.25769 0.51404 0.25738 0.51578 0.25200 0.51153 0.24028 0.51706 0.24412 0.51316 0.21784 0.51289 0.22875 0.50930 0.25744 0.50742 0.23521 0.50945 0.26832 0.51206 0.28066 0.51131 0.27867 0.51097 0.26033 0.51119 0.26347 0.51134 0.27806 0.51199 0.27979 0.43195 0.14209 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 34 35 36 37 38 39 40 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.099288 -0.432740 -0.270281 -0.394328 -0.377571 -0.454480 -0.440561 -0.501522 0.174546 -0.119416 0.383077 0.487181 -0.241311 -0.380529 -0.423630 -0.832572 -0.701959 -0.703429 0.237142 0.229757 0.237464 0.253584 0.238377 0.228357 0.228587 0.232214 0.248188 0.238819 0.268997 0.258354 0.233263 0.257375 0.222224 0.207286 0.210016 0.228695 0.225333 0.210599 0.208225 0.425960 0.00000 -2.29053174e+00 1.15233826e-01 -5.22426427e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8220 0.2929 -0.0133 5.8293 -103.2920 -122.2966 -117.4698 5.2940 -0.3929 4.1859 11.0608 -7.9438 -3.1170 5.2940 -0.3929 4.1859 -104.4604 55.0453 -39.3603 -40.8978 48.1027 -14.5868 -32.6873 17.1876 -11.9475 1.7256 -5050.6973 -2433.2612 -641.4483 26.6819 -59.3827 101.9870 191.9578 -72.6474 187.1341 -1284.2078 -980.8720 -523.0173 66.7779 -39.9182 14.4486 0 -1173.7884942 4.774E-9 1.404E-5 8.223423,-5.9060236,-2.3173994,3.9359649,-0.2920994,3.1121491 C01 [X(C15H22Cl1N1O1)] -2.2905317 0.1152338 -0.0052243 @ 0.000002375 0.000005725 0.000013290 0.000066156 -0.000004144 -0.000011929 -0.000025872 0.000023837 0.000026330 -0.000014607 -0.000029017 -0.000011009 0.000012505 -0.000000945 -0.000015663 0.000010056 0.000006561 -0.000002014 -0.000017250 -0.000008872 -0.000006407 0.000013886 -0.000059028 -0.000019953 -0.000026918 -0.000038258 0.000003551 0.000020735 0.000039482 -0.000010859 0.000012544 -0.000001952 0.000013914 -0.000004087 -0.000000255 0.000006213 0.000002214 0.000001114 0.000002118 0.000009337 0.000027477 0.000005208 -0.000005565 -0.000006868 0.000012872 0.000003916 -0.000017646 -0.000008046 -0.000007504 0.000001934 0.000002868 -0.000001629 0.000004901 -0.000000449 0.000001515 -0.000007258 -0.000009268 0.000000259 -0.000008423 -0.000009455 -0.000006389 -0.000001195 -0.000013860 -0.000002263 0.000001988 -0.000001700 0.000001096 -0.000005861 -0.000005524 -0.000003590 -0.000010199 -0.000012813 -0.000001216 0.000000435 -0.000009236 -0.000001773 0.000001242 -0.000004948 0.000009613 0.000007739 0.000004297 0.000003737 0.000004487 0.000006021 -0.000004326 0.000004832 -0.000004564 0.000000679 0.000006925 0.000007428 0.000007483 -0.000002520 0.000014254 -0.000001741 0.000008654 0.000012415 0.000003392 0.000011653 0.000013708 0.000001785 0.000004212 0.000004589 -0.000001822 0.000002402 0.000001301 0.000002241 -0.000000643 0.000004328 -0.000006625 0.000009105 -0.000002985 -0.000007285 0.000007441 -0.000000920 -0.000005562 0.000011133 0.000002395 -0.000039497 0.000009800 0.000004501 245.61959999999988 AuxInfo=1/0/N:17,18,16,6,7,4,5,15,8,13,11,12,9,14,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:8.3,11.3,12.3,13.3,14.3,15.3/rA:40ClONCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s2s9;s9;s10;s12;s1s11;s12s14;s11;s13;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000239735 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.61959999999988 0 1 AuxInfo=1/0/N:17,18,16,6,7,4,5,15,8,13,11,12,9,14,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:8.3,11.3,12.3,13.3,14.3,15.3/rA:40ClONCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s2s9;s9;s10;s12;s1s11;s12s14;s11;s13;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2959.inp" -scrdir="/scratch/" chk=000239735-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 000239735 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000475 0.000072 0.081273 0.027347 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.036128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.3235106917 232 532 232 72 72 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 40 40 40 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 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:17,18,16,6,7,4,5,15,8,13,11,12,9,14,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:8.3,11.3,12.3,13.3,14.3,15.3/rA:40ClONCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s2s9;s9;s10;s12;s1s11;s12s14;s11;s13;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026466 0.000000 6.555156 2.538230 0.000000 7.869074 3.711023 1.499115 0.000000 6.708264 3.353328 1.504337 2.357931 0.000000 8.207529 4.954328 2.443185 1.560301 2.479215 0.000000 7.521994 4.785230 2.450814 2.471702 1.561063 1.566395 0.000000 5.402827 2.848248 1.513769 2.514638 2.512058 3.178327 3.200670 0.000000 4.137708 2.444314 2.509384 3.850069 3.146876 4.554032 4.202759 1.525526 0.000000 4.635697 1.390950 2.888691 4.279147 3.538825 5.274681 4.909979 2.536584 1.432812 0.000000 2.835339 3.751735 3.771464 5.040271 4.141078 5.472096 4.975238 2.568856 1.426266 2.487334 0.000000 4.112774 2.425730 4.285976 5.696087 4.743953 6.655195 6.152781 3.859539 2.487435 1.424000 2.900695 0.000000 5.327965 2.883555 5.224286 6.548287 5.663604 7.653717 7.176693 5.100237 3.890168 2.567932 4.429062 1.528374 0.000000 1.844994 4.183257 4.874870 6.245625 5.161688 6.777042 6.167874 3.832695 2.414928 2.792331 1.414675 2.448854 3.857787 0.000000 2.775238 3.697512 5.095177 6.530218 5.425985 7.288617 6.679994 4.342625 2.820425 2.426911 2.481043 1.411384 2.564900 1.406499 0.000000 3.173662 5.011771 4.341450 5.340045 4.604732 5.410212 4.977245 2.999727 2.567605 3.885973 1.520032 4.420607 5.948952 2.571372 3.878251 0.000000 5.662946 3.978165 6.370546 7.608443 7.013035 8.807731 8.483019 6.051702 4.835089 3.637938 5.200207 2.544833 1.551902 4.453583 3.146774 6.668628 0.000000 5.668580 3.962477 6.081373 7.464403 6.165373 8.415042 7.688604 6.094526 4.835999 3.631563 5.202677 2.544793 1.552030 4.457110 3.154997 6.680251 2.555272 0.000000 8.005904 3.978425 2.149298 1.102626 3.328657 2.244872 3.408687 2.636446 4.036582 4.513393 5.185909 5.923619 6.791541 6.411100 6.729610 5.417862 7.666722 7.881149 0.000000 8.665338 3.840938 2.118986 1.105579 2.737734 2.204448 2.986887 3.418435 4.572698 4.703280 5.865195 6.069265 6.696187 6.963841 7.065538 6.320400 7.787808 7.549005 1.787727 0.000000 7.456421 3.424669 2.121746 2.756530 1.105144 3.036169 2.209221 3.408937 3.897702 3.920026 4.986930 5.028661 5.679347 5.849747 5.885881 5.616177 7.096505 6.046111 3.800000 2.682620 0.000000 5.823206 3.373470 2.146470 3.319138 1.102187 3.395541 2.247587 2.610355 2.734831 3.176610 3.480290 4.179585 5.201127 4.365736 4.672385 4.020742 6.588370 5.555332 4.170286 3.784055 1.786242 0.000000 8.054960 5.486924 2.993802 2.208856 3.213474 1.104021 2.213999 3.218489 4.664993 5.611992 5.386094 6.978870 8.112262 6.768302 7.455459 5.050423 9.170446 8.954515 2.446034 3.072534 3.971870 3.934898 0.000000 9.299276 5.760196 3.351092 2.213412 3.268037 1.103346 2.230688 4.243388 5.613871 6.233603 6.568342 7.616982 8.519170 7.858704 8.321333 6.497830 9.693194 9.243705 2.817082 2.404296 3.542178 4.255940 1.778391 0.000000 8.365083 5.505765 3.336129 3.223477 2.209440 2.227960 1.103415 4.259214 5.164985 5.736609 5.929035 6.917650 7.828800 7.042061 7.483451 5.952747 9.211415 8.188518 4.228440 3.432727 2.388768 2.845165 2.979023 2.396058 0.000000 7.026116 5.302148 3.043126 3.246360 2.213304 2.214922 1.103915 3.301635 4.194257 5.142058 4.659041 6.299706 7.477344 5.880448 6.595777 4.377942 8.749329 7.958147 4.007167 3.956873 3.063279 2.439628 2.353210 2.951659 1.776184 0.000000 5.866389 3.095484 2.106495 2.632016 3.419133 3.537822 3.981681 1.109117 2.163897 2.958087 3.136927 4.244966 5.391196 4.328269 4.779343 3.501137 6.118610 6.582677 2.281999 3.516667 4.208073 3.675843 3.437161 4.517630 5.041471 4.147463 0.000000 5.407215 3.908510 2.175108 2.846943 2.718127 2.949372 2.900326 1.106901 2.186970 3.453579 2.699938 4.663329 6.009254 4.098504 4.894359 2.544414 6.969987 6.897210 2.996692 3.885703 3.778670 2.747604 2.700335 4.047290 3.995143 2.668083 1.786379 0.000000 6.201252 2.322293 4.812014 6.010049 5.329162 7.225308 6.863312 4.957554 4.012086 2.580950 4.861224 2.127719 1.104757 4.576440 3.433035 6.354024 2.167552 2.167116 6.262399 6.005932 5.198270 5.063539 7.780370 8.002862 7.465752 7.317584 5.183774 5.960076 0.000000 2.854727 4.593847 6.161166 7.604141 6.433277 8.367547 7.707021 5.436821 3.914689 3.426970 3.457672 2.175085 2.777379 2.165126 1.094630 4.736269 3.021131 3.036002 7.804222 8.101536 6.828221 5.633046 8.542119 9.393747 8.469079 7.602820 5.846256 5.968162 3.823684 0.000000 3.901866 5.245427 4.430851 5.200413 4.967187 5.315634 5.202668 2.964821 2.905524 4.254354 2.184110 4.928861 6.429616 3.291473 4.513984 1.106198 7.014082 7.349088 5.063343 6.239852 6.012343 4.601044 4.794965 6.382639 6.247986 4.650545 3.131617 2.461225 6.748118 5.394996 0.000000 2.564549 5.893513 5.409896 6.435268 5.574780 6.445759 5.925968 4.087233 3.475885 4.658012 2.170824 4.918783 6.421706 2.674003 4.079410 1.100386 7.030338 7.034049 6.511954 7.410470 6.561104 4.881487 6.048670 7.521035 6.846255 5.233503 4.555132 3.629173 6.974705 4.740046 1.780915 0.000000 3.938166 5.230151 4.099934 5.006127 4.070533 4.793353 4.200860 2.983152 2.891511 4.250243 2.184192 4.944407 6.448539 3.315636 4.542493 1.106908 7.354799 7.056337 5.241419 5.991069 5.119761 3.493696 4.434953 5.842594 5.110489 3.458892 3.692564 2.246003 6.760157 5.432382 1.784005 1.781505 0.000000 5.086775 4.749620 6.980881 8.287068 7.552379 9.388396 8.980831 6.480891 5.129542 4.122338 5.190631 2.837949 2.208982 4.198967 2.912301 6.593676 1.106647 2.834111 8.343226 8.570166 7.732576 7.000764 9.671914 10.331399 9.736834 9.124013 6.592835 7.293690 3.100165 2.442215 6.994206 6.783277 7.354617 0.000000 6.689241 4.633218 7.128203 8.311095 7.739955 9.567551 9.250222 6.966307 5.817534 4.531437 6.265402 3.504062 2.198254 5.521358 4.176867 7.748746 1.106239 2.788777 8.389096 8.367361 7.691621 7.364989 10.005674 10.393230 9.912677 9.596177 7.017775 7.927568 2.513924 3.950005 8.098225 8.121604 8.399661 1.787493 0.000000 5.828541 3.838512 6.159510 7.278489 7.016947 8.553911 8.419007 5.747906 4.674702 3.577794 5.117112 2.791659 2.204896 4.553606 3.443807 6.514509 1.104793 3.522772 7.185142 7.493335 7.176904 6.709696 8.844878 9.437287 9.222917 8.699747 5.621361 6.695760 2.515585 3.524739 6.687442 6.940474 7.266442 1.787945 1.791595 0.000000 5.836274 3.811375 5.636700 7.018738 5.485901 7.847460 6.990234 5.824826 4.675913 3.566689 5.120462 2.791253 2.205552 4.558246 3.455543 6.533826 3.523171 1.104920 7.572801 7.062916 5.277772 4.849651 8.457271 8.630276 7.386593 7.282011 6.457680 6.564990 2.516238 3.545222 7.277039 6.945600 6.739157 3.855034 3.800846 4.379425 0.000000 6.694547 4.618722 6.868998 8.177829 6.977084 9.204878 8.523738 7.002960 5.817800 4.525704 6.267298 3.503837 2.198107 5.524388 4.183361 7.758638 2.789227 1.106202 8.585189 8.143468 6.729648 6.452893 9.806444 9.972567 8.965289 8.877109 7.426646 7.862765 2.512686 3.962120 8.390930 8.124880 8.138320 3.167594 2.565211 3.800294 1.791805 0.000000 5.094358 4.736577 6.707689 8.150365 6.738662 9.006262 8.202683 6.523693 5.131546 4.117352 5.194424 2.838641 2.209005 4.203992 2.922475 6.607216 2.833256 1.106590 8.549885 8.345333 6.739170 5.995741 9.459861 9.893788 8.733518 8.336116 7.044385 7.222439 3.099780 2.461986 7.345232 6.788566 7.044590 2.663184 3.165397 3.854559 1.787664 1.787459 0.000000 6.405194 1.072455 1.532572 2.655356 2.503820 3.901507 3.835626 2.236108 2.416212 1.967985 3.832723 3.271373 3.916883 4.581244 4.384324 4.852966 5.037009 4.884241 3.035866 2.822477 2.643801 2.800632 4.485053 4.689008 4.573940 4.441177 2.559694 3.253616 3.362182 5.370877 5.014839 5.841311 4.889416 5.770445 5.704556 4.846998 4.571884 5.568558 5.632687 0.000000 C15H22ClNO 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 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:17,18,16,6,7,4,5,15,8,13,11,12,9,14,10,1,3,2/E:(1,2)(4,5)(6,7)/CRV:8.3,11.3,12.3,13.3,14.3,15.3/rA:40ClONCCCCCC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s8;s2s9;s9;s10;s12;s1s11;s12s14;s11;s13;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4803398 0.2460752 0.1799888 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= 12246 NPrTT= 60474 LenC2= 11004 LenP2D= 35010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1173.42064839758 -1173.50416159639 -0.083513198803 -1173.74614316765 -0.241981571266 -1173.73000615150 0.016137016156 -1173.78673180443 -0.056725652936 -1173.78808392120 -0.001352116765 -1173.78823505682 -0.000151135622 -1173.78828891592 -0.000053859101 -1173.78829127691 -0.000002360986 -1173.78848492534 -0.000193648436 -1173.78848525249 -0.000000327143 -1173.78848519369 0.000000058799 -1173.78848547727 -0.000000283585 -1173.78848548771 -0.000000010435 -1173.78848548810 -0.000000000396 -1173.78848548820 -0.000000000094 -1173.78848548821 -0.000000000013 -1173.78848549 17 1.168768065342e+03 -5.713705056481e+03 1.890824994959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606158. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.38D+02 8.86D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.04D+02 1.74D+00. 120 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.64D-01 5.77D-02. 120 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.38D-04 9.56D-04. 63 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.87D-09 7.76D-06. 5 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 5.99D-13 6.86D-08. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 8.13D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 550 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.780 0.266 198.715 -9.109 0.991 126.548 353.474 -18.289 373.362 -28.601 8.233 205.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3358.200S Sun Feb 4 11:33:07 2018 -100.68569 -18.73943 -14.03169 -9.94734 -9.94375 -9.94345 -9.94122 -9.93628 -9.91955 -9.91395 -9.91290 -9.90938 -9.89862 -9.89771 -9.89296 -9.89035 -9.87098 -9.87021 -9.16475 -6.99020 -6.97682 -6.97677 -0.92784 -0.87258 -0.79279 -0.74596 -0.73276 -0.71160 -0.67849 -0.67475 -0.66367 -0.62210 -0.61066 -0.59985 -0.55122 -0.54220 -0.53478 -0.51699 -0.48701 -0.48043 -0.45476 -0.43976 -0.43165 -0.42506 -0.40337 -0.38905 -0.38580 -0.37898 -0.37274 -0.36827 -0.36557 -0.35591 -0.35002 -0.34795 -0.34011 -0.33130 -0.32728 -0.32319 -0.32190 -0.31772 -0.31163 -0.30192 -0.29705 -0.29238 -0.28342 -0.27549 -0.26650 -0.25121 -0.24299 -0.20895 -0.20408 -0.17028 -0.03541 -0.01284 -0.00327 0.04421 0.06920 0.07350 0.07794 0.08998 0.09502 0.10239 0.10665 0.10952 0.11471 0.11725 0.12534 0.12859 0.13430 0.13946 0.14643 0.15305 0.15887 0.16401 0.17044 0.17909 0.18071 0.18576 0.18729 0.19476 0.19798 0.20070 0.20508 0.20728 0.20877 0.22441 0.23047 0.23415 0.23814 0.24123 0.25192 0.25559 0.26291 0.26971 0.27208 0.27606 0.28232 0.28952 0.29264 0.30205 0.31602 0.32066 0.32417 0.33435 0.33687 0.34046 0.34919 0.35920 0.36092 0.36240 0.38275 0.38714 0.39112 0.39579 0.40135 0.41444 0.41998 0.42488 0.43219 0.43461 0.44726 0.45090 0.45539 0.45672 0.47178 0.47830 0.49921 0.51403 0.52923 0.53780 0.54980 0.57267 0.57828 0.60028 0.60791 0.62151 0.63824 0.65561 0.66682 0.70314 0.71685 0.72618 0.73964 0.75221 0.80343 0.82245 0.82758 0.85949 0.86698 0.87892 0.89184 0.89409 0.91841 0.94169 0.95713 0.96160 0.97073 0.97972 0.98904 1.00563 1.01645 1.02445 1.05490 1.07079 1.08186 1.09003 1.10538 1.11978 1.12064 1.12623 1.13394 1.14183 1.15034 1.16962 1.18213 1.19177 1.21212 1.22860 1.23753 1.24222 1.26168 1.27035 1.28236 1.36996 1.37733 1.41995 1.44226 1.50319 1.53748 1.80408 5.89933 5.93352 5.94673 8.87192 22.33106 22.47675 22.56525 22.56977 22.58238 22.60518 22.61209 22.63871 22.64653 22.65884 22.66002 22.70162 22.72042 22.74498 22.83597 31.51759 41.60208 217.77858 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 34 35 36 37 38 39 40 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.099302 -0.432780 -0.270160 -0.394080 -0.377654 -0.454755 -0.440536 -0.501599 0.174618 -0.119299 0.383038 0.487040 -0.241330 -0.380434 -0.423756 -0.832576 -0.701842 -0.703523 0.237090 0.229703 0.237475 0.253577 0.238444 0.228393 0.228600 0.232222 0.248193 0.238816 0.269005 0.258408 0.233280 0.257385 0.222252 0.207260 0.209999 0.228674 0.225342 0.210624 0.208254 0.425932 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 Cl O N C C C C C C C C C C C C C C C -0.099302 -0.006848 -0.270160 0.072713 0.113399 0.012083 0.020286 -0.014590 0.174618 -0.119299 0.383038 0.487040 0.027675 -0.380434 -0.165348 -0.119659 -0.055909 -0.059303 0.00000 2.29224890e+00 2.69811282e-02 7.51380132e-02 2.23779792e+02 2.66458741e-01 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