Gaussian 09 GINC-KIMIK2072 CBGUSER 000234050 EM64L-G09RevD.01 18-Dec-2017 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 235.60489999999987 0 1 AuxInfo=1/0/N:10,15,16,13,14,9,5,6,7,8,12,17,11,1,3,4,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:36ClONNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s2s10;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14918.inp" -scrdir="/scratch/" chk=000234050.chk nprocshared=4 mem=3GB #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 000234050 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 35 16 14 14 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 34.9688527 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 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 2 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 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 12 36 5 6 9 7 8 11 7 18 19 8 20 21 22 23 24 25 10 26 27 12 28 29 13 14 30 31 15 32 16 33 17 34 17 35 1.7258 1.4346 0.9768 1.4995 1.5003 1.5005 1.4962 1.496 1.4191 1.5416 1.1124 1.112 1.5422 1.1115 1.1122 1.1138 1.1136 1.1137 1.1137 1.536 1.1113 1.1129 1.5299 1.109 1.1087 1.4176 1.4175 1.1042 1.107 1.3917 1.0894 1.3919 1.0893 1.3969 1.0907 1.3968 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 7 7 8 3 3 3 7 7 18 3 3 3 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 3 3 3 10 10 26 9 9 9 12 12 28 4 4 13 2 2 2 10 10 30 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 36 6 9 9 8 11 11 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 14 14 10 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 15 16 16 110.6684 109.2936 111.3412 110.7279 110.599 117.9555 117.9468 109.3694 112.9342 108.3823 109.7697 109.0344 107.2582 109.2456 108.4127 113.0133 108.8738 109.7185 107.4817 109.3371 109.6037 111.2982 109.1063 109.9522 107.5017 109.3708 111.3033 109.6237 109.8958 109.0945 107.5103 108.9566 113.1635 108.3984 110.3258 109.2836 106.6195 111.1501 109.5713 110.7653 110.6994 109.3711 105.1226 120.4991 120.5365 118.6936 110.437 109.0165 102.3838 112.4093 112.5302 109.5683 120.6098 120.1793 119.2048 120.609 120.1923 119.1928 119.3208 120.3561 120.3231 119.321 120.3537 120.3252 119.2778 119.2783 121.4439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 14 14 4 4 13 13 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 35 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 30 31 7 18 19 7 18 19 8 20 21 8 20 21 10 26 27 10 26 27 5 22 23 5 22 23 6 24 25 6 24 25 13 14 13 14 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 12 28 29 12 28 29 12 28 29 2 30 31 2 30 31 2 30 31 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 1 16 1 16 1 15 1 15 -60.3155 63.6532 179.6537 -60.9271 61.6243 -179.6855 176.4319 -61.0167 57.6735 60.9279 179.4401 -61.5221 -176.0655 -57.5533 61.4845 -76.7441 46.379 164.4239 161.4436 -75.4334 42.6116 -58.9334 -178.4858 62.7317 161.0464 41.494 -77.2885 59.0299 -62.5904 178.6004 -160.9461 77.4336 -41.3755 -24.6041 161.452 -161.6951 24.3609 59.5306 179.3892 -62.9431 -64.8911 54.9675 172.6351 177.8832 -62.2582 55.4095 -59.6306 62.8349 -179.5267 -177.8547 -55.3892 62.2492 64.7726 -172.7619 -55.1235 -172.1021 -49.4338 66.0922 63.0943 -174.2374 -58.7113 -53.8252 68.8431 -175.6308 -172.0851 65.9236 -58.3596 65.8998 -56.0915 179.6253 -49.4709 -171.4622 64.2545 -173.6512 5.4435 0.4029 179.4976 173.6485 -5.4588 -0.4033 -179.5106 -0.3437 179.743 -179.4471 0.6396 0.3445 -179.7474 179.4606 -0.6313 -179.7041 0.2832 0.2093 -179.8035 179.7037 -0.2835 -0.2044 179.8083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51773 LenC2= 8808 LenP2D= 28375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.88D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00242 0.00278 0.00394 0.00451 0.00512 0.00651 0.00873 0.01214 0.01593 0.01836 0.01994 0.02006 0.02105 0.02124 0.02150 0.02166 0.02169 0.02414 0.02578 0.03618 0.04163 0.04275 0.04419 0.04623 0.04762 0.04883 0.05167 0.05351 0.05565 0.05663 0.05914 0.06061 0.07693 0.08016 0.08370 0.08711 0.08919 0.08995 0.09110 0.09343 0.09701 0.11763 0.12025 0.12513 0.12961 0.13916 0.14071 0.14892 0.15196 0.15980 0.16050 0.16073 0.16125 0.16973 0.18252 0.20896 0.21888 0.21911 0.22270 0.22517 0.22901 0.23134 0.24914 0.25201 0.26427 0.27340 0.29300 0.29393 0.30021 0.30755 0.30880 0.31832 0.32074 0.32171 0.32235 0.32348 0.32369 0.32387 0.32483 0.32495 0.32545 0.32827 0.32927 0.33002 0.33217 0.33939 0.34737 0.34870 0.34948 0.35179 0.36442 0.37629 0.39782 0.40779 0.42791 0.43761 0.45602 0.46276 0.48221 0.51458 0.52562 RFO step: Lambda=-2.77156909D-08. 1 2 0.00058018 0.00000026 0.00000024 0.00000013 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 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 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 3.45594 2.78049 1.87229 2.80343 2.80205 2.80484 2.80074 2.78909 2.67456 2.90382 2.11777 2.08582 2.90841 2.08991 2.11738 2.07979 2.10474 2.10642 2.08564 2.91624 2.12024 2.09530 2.91119 2.09553 2.08997 2.70297 2.70145 2.10199 2.08575 2.66051 2.06683 2.66692 2.06558 2.66160 2.06769 2.65522 2.06768 1.89810 1.90582 1.97954 1.95039 1.96683 2.09660 2.08892 1.92535 1.94100 1.90885 1.90739 1.89284 1.88740 1.94273 1.89903 1.94421 1.89645 1.89580 1.88417 1.94437 1.92263 1.91916 1.89927 1.89481 1.88227 1.93563 1.94154 1.90561 1.90616 1.88298 1.89045 1.97635 1.94804 1.86824 1.90725 1.89768 1.86176 1.95124 1.89017 1.94287 1.92040 1.88233 1.87549 2.11142 2.12427 2.04693 1.96316 1.93404 1.81674 1.92343 1.93403 1.88873 2.12042 2.10357 2.05874 2.11891 2.10633 2.05768 2.08546 2.09615 2.10149 2.08587 2.09548 2.10172 2.08591 2.08860 2.10867 -1.04719 1.11457 3.14121 -1.03816 1.08118 -3.11862 3.05750 -1.10635 0.97704 1.03724 3.12658 -1.08152 -3.04161 -0.95227 1.12281 -1.17512 0.98593 3.01702 2.94462 -1.17751 0.85357 -0.92365 -3.03312 1.17788 2.74703 0.63756 -1.43463 0.90799 -1.21722 2.98055 -2.76011 1.39787 -0.68755 -0.65377 2.52513 3.05355 -0.05074 0.98523 3.10833 -1.13057 -1.15395 0.96914 3.01344 3.07539 -1.08470 0.95960 -0.96982 1.17597 -3.05600 -3.06070 -0.91491 1.13631 1.17693 -2.96046 -0.90925 -2.95754 -0.83895 1.21915 1.14242 -3.02217 -0.96407 -0.88340 1.23519 -2.98989 -3.06483 1.05071 -1.03935 1.11733 -1.05032 -3.14037 -0.92345 -3.09110 1.10203 -3.09926 0.00928 0.00662 3.11516 3.09002 -0.07663 -0.01558 3.10096 0.00439 3.13131 -3.10497 0.02195 0.01344 3.13867 -3.10378 0.02145 3.13775 -0.00692 0.01087 -3.13380 3.13665 -0.00186 0.01148 -3.12703 -0.00002 -0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 -0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 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 0.00000 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 0.00000 -0.00011 -0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00015 0.00012 0.00001 0.00000 -0.00004 -0.00002 0.00004 0.00000 -0.00002 -0.00001 0.00006 -0.00001 -0.00003 0.00001 0.00014 -0.00002 -0.00001 -0.00007 -0.00003 -0.00001 0.00004 -0.00005 0.00006 -0.00004 -0.00005 0.00003 -0.00005 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00005 0.00000 -0.00001 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-0.00005 -0.00006 -0.00003 -0.00004 -0.00005 -0.00002 -0.00011 -0.00013 -0.00002 0.00027 0.00024 0.00035 0.00010 0.00012 0.00016 -0.00029 -0.00027 -0.00023 -0.00057 -0.00053 -0.00016 -0.00012 -0.00006 -0.00005 -0.00006 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00004 0.00003 0.00009 0.00004 0.00015 0.00009 0.00004 0.00014 0.00005 0.00000 0.00011 -0.00011 -0.00007 -0.00006 -0.00010 -0.00006 -0.00005 -0.00021 -0.00017 -0.00016 0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00001 -0.00002 0.00003 0.00004 0.00002 0.00008 0.00007 0.00003 -0.00003 -0.00001 -0.00007 -0.00011 -0.00003 -0.00009 -0.00001 0.00008 -0.00001 0.00013 0.00005 -0.00014 -0.00005 -0.00004 -0.00014 0.00002 0.00003 0.00009 0.00000 0.00004 0.00005 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00002 0.00011 -0.00008 -0.00005 -0.00010 0.00006 0.00009 0.00004 0.00001 -0.00004 -0.00008 0.00004 0.00003 0.00004 -0.00001 0.00004 -0.00003 -0.00004 -0.00001 0.00018 -0.00004 -0.00007 -0.00006 0.00005 -0.00006 0.00004 -0.00004 0.00005 -0.00006 0.00001 0.00001 -0.00004 0.00005 -0.00005 0.00000 0.00000 0.00004 -0.00002 0.00004 -0.00008 -0.00005 0.00002 0.00010 0.00008 -0.00005 -0.00002 0.00003 -0.00004 0.00007 -0.00008 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00006 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00017 -0.00028 -0.00027 0.00029 0.00023 0.00024 0.00034 0.00027 0.00028 -0.00009 -0.00011 -0.00010 -0.00015 -0.00017 -0.00016 -0.00057 -0.00056 -0.00051 -0.00061 -0.00061 -0.00056 0.00015 0.00014 0.00028 0.00004 0.00003 0.00017 -0.00004 0.00004 0.00003 0.00007 0.00015 0.00013 0.00053 0.00036 0.00046 0.00029 -0.00026 -0.00024 -0.00032 -0.00024 -0.00022 -0.00030 -0.00026 -0.00024 -0.00032 -0.00004 -0.00011 -0.00012 -0.00003 -0.00010 -0.00012 0.00001 -0.00005 -0.00007 -0.00052 -0.00057 -0.00047 -0.00056 -0.00061 -0.00051 -0.00061 -0.00066 -0.00056 -0.00052 -0.00043 -0.00038 -0.00051 -0.00043 -0.00038 -0.00062 -0.00053 -0.00049 0.00001 0.00004 0.00017 0.00020 -0.00004 0.00006 -0.00021 -0.00010 -0.00002 0.00001 -0.00005 -0.00003 0.00009 0.00003 -0.00001 -0.00007 -0.00012 -0.00011 -0.00014 -0.00013 0.00008 0.00007 0.00014 0.00013 3.45580 2.78044 1.87225 2.80329 2.80207 2.80486 2.80083 2.78909 2.67459 2.90386 2.11775 2.08586 2.90841 2.08992 2.11737 2.07975 2.10474 2.10642 2.08560 2.91623 2.12021 2.09530 2.91120 2.09553 2.09000 2.70298 2.70147 2.10200 2.08576 2.66049 2.06682 2.66688 2.06559 2.66157 2.06770 2.65518 2.06768 1.89812 1.90593 1.97946 1.95033 1.96673 2.09666 2.08900 1.92539 1.94101 1.90881 1.90731 1.89288 1.88743 1.94277 1.89902 1.94425 1.89642 1.89576 1.88416 1.94455 1.92258 1.91909 1.89920 1.89485 1.88221 1.93566 1.94150 1.90565 1.90609 1.88299 1.89045 1.97631 1.94809 1.86819 1.90724 1.89768 1.86181 1.95121 1.89021 1.94279 1.92035 1.88235 1.87559 2.11149 2.12421 2.04691 1.96319 1.93400 1.81681 1.92335 1.93407 1.88871 2.12041 2.10359 2.05873 2.11891 2.10627 2.05774 2.08548 2.09612 2.10149 2.08589 2.09546 2.10172 2.08592 2.08861 2.10865 -1.04736 1.11429 3.14094 -1.03787 1.08141 -3.11838 3.05784 -1.10608 0.97733 1.03715 3.12647 -1.08162 -3.04177 -0.95244 1.12265 -1.17569 0.98537 3.01650 2.94400 -1.17812 0.85301 -0.92350 -3.03298 1.17816 2.74707 0.63758 -1.43446 0.90795 -1.21717 2.98058 -2.76005 1.39802 -0.68741 -0.65325 2.52549 3.05400 -0.05045 0.98497 3.10809 -1.13088 -1.15419 0.96893 3.01314 3.07514 -1.08493 0.95928 -0.96986 1.17586 -3.05613 -3.06073 -0.91501 1.13619 1.17694 -2.96052 -0.90932 -2.95806 -0.83952 1.21868 1.14187 -3.02278 -0.96458 -0.88401 1.23453 -2.99046 -3.06535 1.05028 -1.03973 1.11681 -1.05075 -3.14075 -0.92407 -3.09163 1.10155 -3.09926 0.00932 0.00679 3.11536 3.08997 -0.07656 -0.01579 3.10086 0.00437 3.13132 -3.10502 0.02193 0.01353 3.13870 -3.10379 0.02138 3.13763 -0.00703 0.01073 -3.13393 3.13673 -0.00179 0.01162 -3.12690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.003327 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.314592e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 12 36 5 6 9 7 8 11 7 18 19 8 20 21 22 23 24 25 10 26 27 12 28 29 13 14 30 31 15 32 16 33 17 34 17 35 1.8288 1.4714 0.9908 1.4835 1.4828 1.4843 1.4821 1.4759 1.4153 1.5366 1.1207 1.1038 1.5391 1.1059 1.1205 1.1006 1.1138 1.1147 1.1037 1.5432 1.122 1.1088 1.5405 1.1089 1.106 1.4304 1.4295 1.1123 1.1037 1.4079 1.0937 1.4113 1.0931 1.4085 1.0942 1.4051 1.0942 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 6 7 7 8 3 3 3 7 7 18 3 3 3 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 3 3 3 10 10 26 9 9 9 12 12 28 4 4 13 2 2 2 10 10 30 11 11 15 11 11 16 13 13 17 14 14 17 1 1 15 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 36 6 9 9 8 11 11 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 14 14 10 30 31 30 31 31 15 32 32 16 33 33 17 34 34 17 35 35 15 16 16 108.753 109.1954 113.4193 111.7489 112.691 120.1266 119.686 110.3144 111.211 109.369 109.2855 108.4515 108.1402 111.3103 108.8064 111.3948 108.6583 108.6214 107.955 111.4041 110.1583 109.9599 108.82 108.5643 107.8459 110.9032 111.2423 109.1833 109.2147 107.8866 108.3146 113.2367 111.6142 107.0424 109.2772 108.7289 106.6712 111.7977 108.299 111.3182 110.031 107.8494 107.4578 120.9752 121.7114 117.2806 112.4806 110.8126 104.0917 110.2046 110.812 108.216 121.4913 120.5254 117.9573 121.4047 120.6841 117.8963 119.488 120.1003 120.4064 119.5113 120.062 120.4199 119.514 119.6679 120.8179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 14 14 4 4 13 13 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 2 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 30 31 7 18 19 7 18 19 8 20 21 8 20 21 10 26 27 10 26 27 5 22 23 5 22 23 6 24 25 6 24 25 13 14 13 14 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 12 28 29 12 28 29 12 28 29 2 30 31 2 30 31 2 30 31 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 1 16 1 16 1 15 1 -59.9998 63.8604 179.9782 -59.482 61.9471 -178.6835 175.1819 -63.389 55.9804 59.4296 179.1401 -61.9664 -174.2715 -54.5611 64.3325 -67.3293 56.4899 172.8623 168.7142 -67.4666 48.9058 -52.9213 -173.7852 67.4875 157.3931 36.5292 -82.1981 52.0238 -69.7414 170.7732 -158.1428 80.0919 -39.3935 -37.4584 144.6793 174.9553 -2.9069 56.4496 178.0939 -64.7767 -66.1164 55.5279 172.6573 176.2071 -62.1485 54.9808 -55.5668 67.3779 -175.096 -175.3652 -52.4204 65.1057 67.4331 -169.6221 -52.096 -169.4547 -48.0683 69.8523 65.4561 -173.1575 -55.237 -50.6153 70.7711 -171.3084 -175.602 60.201 -59.5502 64.018 -60.1789 -179.9302 -52.9099 -177.1068 63.1419 -177.5747 0.5317 0.3792 178.4855 177.0449 -4.3903 -0.8929 177.6719 0.2514 179.411 -177.9019 1.2577 0.77 179.8324 -177.8335 1.2289 179.7799 -0.3965 0.6229 -179.5535 179.7166 -0.1066 0.6577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.60489999999987 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9.519000 2.848368 10.981102 2.432706 2.433011 1.408457 1.405084 0.000000 8.382794 5.832647 2.158644 2.798568 1.120673 2.706319 2.180519 3.311542 2.795839 3.569764 3.977210 4.844788 4.359287 5.207044 5.735416 6.405521 6.616669 0.000000 9.050775 4.855170 2.122555 3.431197 1.103767 3.379776 2.157122 3.888819 2.702509 2.714707 4.627493 4.179761 4.979591 5.864878 6.363665 7.082744 7.283953 1.801235 0.000000 9.036717 6.307027 2.116368 3.425311 3.377463 1.105933 3.869594 2.163534 2.651694 4.033262 4.624100 4.953009 5.867339 4.966335 7.077098 6.350304 7.271713 3.717324 4.216333 0.000000 8.365347 6.616850 2.160145 2.788886 2.708942 1.120468 3.299681 2.173811 2.775586 4.255458 3.967822 5.269903 4.967307 4.608948 6.206145 5.922053 6.600501 2.512816 3.722644 1.800702 0.000000 6.662905 7.336917 3.421992 2.128873 2.159550 3.854219 1.100577 3.409861 4.629506 5.096279 2.673416 6.592127 2.594611 4.065632 3.928343 5.027951 4.962578 2.464244 2.486869 4.899145 4.082265 0.000000 7.223011 6.758524 2.754719 2.136373 2.165992 3.319988 1.113782 2.787728 4.103444 4.481068 2.977429 6.016042 3.530191 4.016880 4.794147 5.169624 5.479679 3.092377 2.441811 4.127636 4.017910 1.789720 0.000000 7.184284 7.529972 2.806160 2.147783 3.381346 2.177245 2.824045 1.114669 4.130740 5.123266 2.968446 6.426128 4.302368 3.136842 5.375622 4.500215 5.446029 4.063632 4.195571 2.442730 3.091656 3.830752 2.693508 0.000000 6.631987 8.382496 3.426971 2.113519 3.852306 2.151795 3.402895 1.103675 4.602453 5.917073 2.658295 7.116688 4.030017 2.605065 4.986851 3.923944 4.933012 4.058269 4.900576 2.501144 2.420586 4.219598 3.806569 1.798262 0.000000 10.565054 4.169540 2.165345 4.604345 2.749428 2.805607 4.196770 4.242333 1.121985 2.187141 5.975297 2.843879 6.711612 6.905258 8.087396 8.250098 8.759811 2.594734 3.038886 3.116474 2.659257 4.848697 4.717134 4.788439 4.883507 0.000000 10.856740 4.119031 2.096917 4.828987 3.405183 2.581563 4.575537 4.002586 1.108783 2.170188 6.219382 2.711040 7.223079 6.893898 8.574259 8.300680 9.038502 3.743184 3.730007 2.290184 2.983522 5.489259 4.758626 4.188712 4.639891 1.789420 0.000000 11.250408 2.803200 2.680451 5.319058 3.332597 4.018228 4.402480 4.966087 2.164661 1.108905 6.660807 2.184766 7.403701 7.560835 8.777667 8.915681 9.445451 4.085733 2.895717 4.135634 4.684565 5.129013 4.169707 4.843222 5.943336 3.091918 2.556108 0.000000 11.203621 2.682239 2.891172 5.332291 2.894457 4.289693 4.258943 5.334419 2.201276 1.105966 6.658764 2.154270 7.145710 7.782400 8.543220 9.086912 9.411440 3.256449 2.213860 4.722979 4.586587 4.697557 4.381411 5.546875 6.289777 2.510229 3.098232 1.785690 0.000000 13.115674 2.136643 4.127331 7.031055 5.090547 5.026755 6.410457 6.371063 2.809782 2.189558 8.441302 1.112326 9.304211 9.226542 10.695819 10.631498 11.287605 5.451377 4.882169 4.752307 5.391453 7.179527 6.412856 6.399502 7.105154 3.236214 2.506090 2.530674 3.085014 0.000000 13.035840 2.043028 4.237579 7.004737 4.786611 5.207657 6.284075 6.624909 2.810318 2.190831 8.402278 1.103731 9.064178 9.369904 10.467188 10.735662 11.220102 4.826024 4.493430 5.234576 5.261726 6.850304 6.530413 6.915740 7.356023 2.647367 3.030690 3.106016 2.520294 1.795287 0.000000 4.954266 9.269496 5.066650 2.727837 3.927410 5.024763 2.756207 4.194259 6.323758 6.992162 2.198025 8.455852 1.093719 3.445365 2.149916 3.914335 3.411200 3.865262 4.424270 6.065846 5.014530 1.997546 3.396604 4.739579 4.588541 6.383911 7.103020 7.079479 6.602481 9.013708 8.610400 0.000000 4.955435 9.994386 5.024741 2.745226 5.124345 4.038231 4.082513 2.561798 6.383523 7.517173 2.198446 8.845598 3.445711 1.093059 3.914071 2.151733 3.409776 5.441261 6.058463 4.409819 4.388525 4.632912 4.232310 2.619041 2.062649 6.759981 6.499399 7.360334 7.783371 8.871400 9.186434 4.372168 0.000000 2.935589 11.718795 7.359053 4.647665 6.348966 7.071425 5.052491 5.945969 8.685441 9.418929 3.464580 10.895280 2.173588 3.916059 1.094173 3.437674 2.177373 6.278154 6.867452 8.013842 7.034196 4.393611 5.472745 6.370613 6.012944 8.749409 9.374521 9.437691 9.061133 11.403858 11.058337 2.469543 5.008195 0.000000 2.936179 12.302623 7.332034 4.657986 7.147903 6.406889 5.884579 4.938644 8.727057 9.816958 3.465483 11.200611 3.915522 2.176227 3.438267 1.094169 2.174475 7.340238 8.017183 6.849637 6.589926 6.061767 6.041972 5.019629 4.401624 9.017093 8.926763 9.659853 9.953254 11.294884 11.506282 5.008465 2.470955 4.341804 0.000000 13.738211 0.990771 5.115746 7.824212 5.609995 6.407860 6.805724 7.501326 4.133004 2.688932 9.168458 2.020864 9.800421 10.122413 11.182086 11.470691 11.941459 6.135236 4.939629 6.402353 6.901273 7.364964 6.589745 7.396710 8.438252 4.660553 4.331879 2.574044 2.950416 2.424144 2.876243 9.343195 9.929260 11.752215 12.231186 0.000000 1.9640926 0.1107887 0.1064631 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= 197 197 197 198 198 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51773 LenC2= 8766 LenP2D= 28186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.48D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1150.22262608244 -1150.30667720998 -0.084051127545 -1150.50318854022 -0.196511330234 -1150.50383273697 -0.000644196748 -1150.51238872383 -0.008555986866 -1150.51270633231 -0.000317608480 -1150.51275878505 -0.000052452736 -1150.51276163641 -0.000002851362 -1150.51290744877 -0.000145812362 -1150.51290781999 -0.000000371217 -1150.51290771525 0.000000104740 -1150.51290793161 -0.000000216355 -1150.51290793357 -0.000000001960 -1150.51290793387 -0.000000000306 -1150.51290793392 -0.000000000045 -1150.51290793392 -0.000000000005 -1150.51290793 16 1.146163080608e+03 -5.207900176436e+03 1.657412894385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01930613e+00 -5.90625750e-01 2.95039072e-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 34 35 36 17 8 7 7 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 0.047899259 0.005019373 0.000999019 -0.020497322 0.018957004 -0.002867882 0.001388864 -0.008703349 -0.016880959 -0.006691478 0.001746382 0.015759872 -0.002902123 0.003621013 0.012816368 -0.000368496 0.002194410 0.011841138 0.002117871 0.000351437 -0.010765635 0.002518474 -0.003771335 -0.010632819 0.005665125 0.001764055 0.015155074 0.000512079 -0.002939402 -0.004291344 -0.012004081 -0.002177208 -0.006733652 0.001550997 0.002484097 -0.005006370 -0.006268802 0.002407212 0.000078260 -0.005608503 -0.003398906 0.001018709 0.002388957 0.005676190 -0.000154337 0.003352390 -0.004873178 0.001574111 -0.022900799 -0.002475228 -0.000876093 0.001041099 -0.003275588 -0.002582651 0.003406897 -0.003250508 0.000060648 0.000595035 0.003154134 -0.000581438 0.000989120 0.001782124 -0.003281671 -0.006347982 -0.007158116 0.001639146 -0.000131337 -0.001652928 -0.000237344 -0.000491803 0.001440189 -0.000803155 -0.007501053 0.005901099 -0.000426896 0.001627632 0.000979397 -0.003841618 0.002091382 0.002762092 0.000524450 -0.000181226 -0.003836719 -0.000420096 -0.003523873 -0.001714779 -0.002734306 0.004263260 -0.007881294 -0.001246972 0.004951181 -0.004783351 0.001008706 0.002315429 0.002231662 -0.000084519 0.002585473 -0.001685847 0.000581195 0.001399051 0.002146108 -0.000210406 0.001788739 -0.001723756 0.000428991 0.000970564 0.000683514 0.011174474 0.047899259 0.007566813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.52583238208 -1150.52585090037 -0.000018518284 -1150.52585058886 0.000000311507 -1150.52585107057 -0.000000481708 -1150.52585107319 -0.000000002626 -1150.52585107545 -0.000000002255 -1150.52585107567 -0.000000000221 -1150.52585107564 0.000000000032 -1150.52585107569 -0.000000000050 -1150.52585108 9 1.145739648042e+03 -5.182833259678e+03 1.645048584230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691123 -18.760711 -14.020729 -14.001482 -9.951596 -9.951049 -9.948139 -9.936967 -9.936590 -9.932068 -9.931110 -9.929549 -9.914295 -9.913941 -9.908739 -9.907727 -9.902683 -9.170138 -6.995824 -6.982114 -6.981991 -0.926393 -0.880788 -0.843946 -0.795436 -0.748447 -0.715004 -0.709052 -0.682832 -0.675270 -0.631277 -0.601206 -0.590852 -0.554407 -0.546184 -0.535535 -0.505953 -0.488724 -0.458413 -0.440302 -0.436569 -0.431009 -0.426022 -0.416734 -0.408954 -0.398497 -0.392649 -0.390496 -0.384011 -0.369256 -0.360975 -0.349296 -0.339763 -0.334569 -0.332775 -0.322259 -0.316922 -0.314352 -0.307851 -0.297536 -0.288105 -0.275004 -0.258276 -0.236533 -0.231557 -0.220870 -0.179115 -0.167769 -0.043430 -0.027321 -0.004475 0.035299 0.063348 0.068965 0.074882 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5PZ 6PX 6PY 6PZ 4 N 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 34 H 1S 2S 35 H 1S 2S 36 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 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 N 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22403 0.97446 1.01056 1.08536 0.92871 1.78209 1.80288 1.80270 0.22896 0.22747 0.22793 0.65988 0.92307 0.91610 0.57909 0.97407 0.98804 1.13238 0.85947 0.94896 0.90516 1.20609 1.19219 1.03233 0.46797 0.43884 0.25128 1.15943 0.83084 0.83275 0.76032 0.89488 0.89730 1.21195 0.06038 0.03143 0.39655 1.15916 0.83109 0.81160 0.74337 0.92932 0.92725 1.21831 0.07984 0.05813 0.41696 1.17431 0.81416 0.73092 0.62997 0.88435 0.84279 0.91183 0.07064 0.10636 0.18161 1.17433 0.81414 0.73032 0.63805 0.85754 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0.27646 0.51048 0.27064 0.51057 0.27650 0.51517 0.26992 0.51053 0.30981 0.51538 0.28359 0.51037 0.28506 0.51332 0.26170 0.51483 0.30225 0.51639 0.26928 0.51707 0.26027 0.51779 0.24510 0.51246 0.23896 0.51257 0.23955 0.49086 0.17699 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 Cl O N N 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 -0.079225 -0.434663 -0.075817 -0.175007 -0.346939 -0.374592 -0.392619 -0.401008 -0.321584 -0.419041 0.483706 -0.321968 -0.365506 -0.361113 -0.221898 -0.221806 -0.118259 0.186460 0.212026 0.212093 0.188160 0.205998 0.218872 0.212937 0.214911 0.179656 0.201038 0.204567 0.224988 0.182916 0.214334 0.222663 0.237109 0.248583 0.247875 0.332154 0.00000 -1.18241748e+00 -5.63014844e-01 2.54748406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0054 -1.4310 0.6475 3.3911 -150.4644 -101.3940 -109.6067 5.8553 -6.3396 -1.6303 -29.9760 19.0944 10.8816 5.8553 -6.3396 -1.6303 -57.8078 -5.6565 -1.7513 -9.9057 -72.6158 54.3782 -58.3912 2.3015 0.5132 -24.6011 -14038.5707 -702.2170 -243.2672 267.7491 -579.0033 -63.4650 5.9760 -140.8742 30.9797 -1984.4966 -1799.1924 -162.6606 44.0789 -60.3872 -57.2626 0 -1150.5258511 2.979E-9 1.356E-5 -22.2864254,14.1962054,8.09022,4.3532947,-4.7133178,-1.2120793 C01 [X(C13H19Cl1N2O1)] -1.1824175 -0.5630148 0.2547484 @ -0.000018556 -0.000006337 0.000002497 0.000021039 -0.000012079 0.000013086 0.000033867 0.000045194 -0.000000444 0.000044493 -0.000030354 0.000012864 -0.000047630 -0.000016702 0.000009046 -0.000024118 0.000000067 0.000005011 -0.000025924 -0.000000830 -0.000013807 0.000004029 -0.000001546 -0.000020102 -0.000000966 -0.000000829 -0.000038558 0.000006934 0.000002419 0.000012143 0.000020275 0.000004312 -0.000017622 -0.000016469 0.000030922 -0.000010808 0.000009578 -0.000000558 0.000004693 0.000026104 0.000000185 0.000014880 0.000002743 -0.000012516 0.000010365 -0.000006652 0.000014576 -0.000009599 0.000000391 -0.000007867 0.000008008 0.000008550 -0.000001104 0.000006635 -0.000016143 0.000003712 0.000004664 -0.000003363 -0.000002661 -0.000000801 0.000003226 -0.000001159 -0.000000439 -0.000003901 -0.000010598 0.000005657 0.000006205 0.000001009 0.000001556 -0.000006988 0.000000882 0.000001545 -0.000007960 0.000005266 0.000007718 -0.000004188 0.000006864 0.000003734 0.000009101 0.000000658 0.000004421 -0.000008946 -0.000005553 0.000005916 0.000006864 0.000003224 -0.000016246 0.000003360 0.000002460 0.000001034 0.000001774 -0.000004248 -0.000008546 0.000003090 -0.000000636 0.000006735 -0.000012504 -0.000002119 0.000001536 0.000001118 0.000002318 0.000005621 -0.000001752 -0.000004163 0.000007552 -0.000006684 -0.000002208 -0.000019948 235.60489999999987 AuxInfo=1/0/N:10,15,16,13,14,9,5,6,7,8,12,17,11,1,3,4,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:36ClONNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s2s10;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000234050 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:10,15,16,13,14,9,5,6,7,8,12,17,11,1,3,4,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:36ClONNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s2s10;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16975.inp" -scrdir="/scratch/" chk=000234050-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234050 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 35 16 14 14 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 34.9688527 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 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 2 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 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| 0.000437 0.000076 0.136922 0.028691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.879575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.5191534192 216 496 216 68 68 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 36 36 36 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 0 235.60489999999987 AuxInfo=1/0/N:10,15,16,13,14,9,5,6,7,8,12,17,11,1,3,4,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:36ClONNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s2s10;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.770761 0.000000 8.993896 5.028527 0.000000 6.091643 7.791350 2.904984 0.000000 8.349868 5.479130 1.483514 2.494013 0.000000 8.334080 6.276403 1.482781 2.483544 2.417841 0.000000 6.969162 6.812681 2.478890 1.482089 1.536635 2.874144 0.000000 6.945635 7.491446 2.495209 1.475925 2.894069 1.539061 2.462237 0.000000 10.405586 3.866285 1.484255 4.320825 2.480757 2.456143 3.826119 3.822160 0.000000 11.338390 2.504320 2.528213 5.307501 3.094015 3.836782 4.437643 5.005826 1.543209 0.000000 4.677171 9.162872 4.317067 1.415315 3.789336 3.780399 2.511044 2.500102 5.735129 6.695206 0.000000 12.805634 1.471372 3.877684 6.737508 4.549253 4.981316 5.949807 6.303357 2.553491 1.540534 8.142828 0.000000 4.117028 9.767491 5.218280 2.476450 4.325544 4.916574 3.005736 3.819572 6.577885 7.387242 1.430351 8.861964 0.000000 4.119428 10.160871 5.194196 2.484701 4.975112 4.371425 3.760036 2.899137 6.606099 7.670713 1.429548 9.070986 2.442117 0.000000 2.804665 11.166929 6.593192 3.768451 5.733233 6.187793 4.387286 4.973595 7.966409 8.790300 2.476268 10.268065 1.407883 2.821899 0.000000 2.804029 11.517178 6.577054 3.776089 6.241503 5.764752 4.939489 4.308170 7.992150 9.033869 2.477466 10.452536 2.821389 1.411273 2.446576 0.000000 1.828806 11.962771 7.165146 4.262974 6.547462 6.532692 5.180407 5.158432 8.578631 9.519000 2.848368 10.981103 2.432706 2.433012 1.408456 1.405084 0.000000 8.382794 5.832647 2.158644 2.798568 1.120674 2.706319 2.180520 3.311542 2.795839 3.569765 3.977210 4.844789 4.359287 5.207044 5.735416 6.405521 6.616669 0.000000 9.050775 4.855170 2.122555 3.431197 1.103766 3.379775 2.157122 3.888819 2.702509 2.714708 4.627492 4.179761 4.979590 5.864878 6.363664 7.082744 7.283953 1.801236 0.000000 9.036717 6.307027 2.116368 3.425311 3.377463 1.105933 3.869594 2.163535 2.651694 4.033262 4.624100 4.953010 5.867338 4.966335 7.077098 6.350303 7.271714 3.717324 4.216333 0.000000 8.365346 6.616851 2.160144 2.788886 2.708942 1.120468 3.299681 2.173810 2.775586 4.255458 3.967822 5.269903 4.967306 4.608947 6.206144 5.922052 6.600501 2.512815 3.722643 1.800703 0.000000 6.662905 7.336917 3.421992 2.128873 2.159549 3.854219 1.100577 3.409861 4.629506 5.096279 2.673416 6.592127 2.594611 4.065632 3.928343 5.027951 4.962578 2.464244 2.486869 4.899144 4.082265 0.000000 7.223011 6.758524 2.754720 2.136373 2.165992 3.319987 1.113782 2.787729 4.103445 4.481068 2.977429 6.016043 3.530191 4.016881 4.794147 5.169624 5.479680 3.092378 2.441811 4.127637 4.017910 1.789719 0.000000 7.184284 7.529973 2.806160 2.147783 3.381347 2.177245 2.824045 1.114669 4.130740 5.123266 2.968445 6.426129 4.302367 3.136842 5.375621 4.500214 5.446029 4.063632 4.195571 2.442730 3.091656 3.830752 2.693509 0.000000 6.631987 8.382496 3.426971 2.113519 3.852307 2.151795 3.402895 1.103675 4.602453 5.917074 2.658296 7.116689 4.030017 2.605065 4.986850 3.923943 4.933013 4.058269 4.900576 2.501145 2.420586 4.219598 3.806570 1.798262 0.000000 10.565054 4.169540 2.165344 4.604344 2.749428 2.805607 4.196769 4.242333 1.121984 2.187140 5.975297 2.843879 6.711611 6.905258 8.087395 8.250097 8.759811 2.594734 3.038886 3.116474 2.659257 4.848696 4.717133 4.788439 4.883507 0.000000 10.856740 4.119031 2.096917 4.828987 3.405183 2.581563 4.575537 4.002586 1.108783 2.170188 6.219382 2.711040 7.223079 6.893899 8.574259 8.300680 9.038502 3.743184 3.730007 2.290184 2.983522 5.489259 4.758626 4.188712 4.639892 1.789420 0.000000 11.250409 2.803199 2.680451 5.319058 3.332597 4.018228 4.402480 4.966088 2.164662 1.108905 6.660807 2.184766 7.403700 7.560835 8.777667 8.915681 9.445452 4.085733 2.895717 4.135634 4.684565 5.129013 4.169708 4.843223 5.943337 3.091917 2.556108 0.000000 11.203622 2.682238 2.891172 5.332292 2.894458 4.289694 4.258943 5.334420 2.201276 1.105966 6.658764 2.154270 7.145710 7.782401 8.543220 9.086912 9.411440 3.256449 2.213860 4.722980 4.586588 4.697557 4.381412 5.546875 6.289778 2.510228 3.098232 1.785689 0.000000 13.115674 2.136643 4.127331 7.031055 5.090548 5.026756 6.410458 6.371063 2.809783 2.189558 8.441302 1.112326 9.304211 9.226543 10.695819 10.631498 11.287606 5.451378 4.882170 4.752307 5.391454 7.179528 6.412857 6.399503 7.105155 3.236214 2.506090 2.530674 3.085014 0.000000 13.035840 2.043028 4.237579 7.004738 4.786611 5.207658 6.284075 6.624910 2.810318 2.190831 8.402279 1.103732 9.064178 9.369904 10.467188 10.735662 11.220103 4.826024 4.493430 5.234577 5.261726 6.850304 6.530414 6.915741 7.356024 2.647367 3.030690 3.106016 2.520294 1.795288 0.000000 4.954267 9.269495 5.066650 2.727837 3.927410 5.024763 2.756207 4.194259 6.323757 6.992162 2.198024 8.455852 1.093719 3.445365 2.149916 3.914336 3.411200 3.865262 4.424269 6.065846 5.014529 1.997546 3.396604 4.739579 4.588541 6.383911 7.103020 7.079478 6.602481 9.013708 8.610400 0.000000 4.955435 9.994386 5.024741 2.745226 5.124345 4.038230 4.082512 2.561797 6.383522 7.517172 2.198446 8.845597 3.445710 1.093058 3.914070 2.151733 3.409777 5.441260 6.058462 4.409818 4.388524 4.632912 4.232310 2.619040 2.062648 6.759980 6.499398 7.360334 7.783371 8.871399 9.186434 4.372168 0.000000 2.935590 11.718795 7.359053 4.647665 6.348966 7.071424 5.052491 5.945969 8.685441 9.418929 3.464580 10.895280 2.173589 3.916059 1.094174 3.437674 2.177373 6.278154 6.867452 8.013842 7.034195 4.393611 5.472745 6.370612 6.012944 8.749408 9.374521 9.437691 9.061133 11.403859 11.058337 2.469543 5.008195 0.000000 2.936179 12.302623 7.332034 4.657987 7.147903 6.406888 5.884580 4.938644 8.727057 9.816959 3.465483 11.200612 3.915522 2.176227 3.438266 1.094169 2.174475 7.340238 8.017183 6.849637 6.589926 6.061767 6.041972 5.019629 4.401624 9.017093 8.926763 9.659853 9.953254 11.294885 11.506283 5.008465 2.470955 4.341804 0.000000 13.738212 0.990772 5.115746 7.824212 5.609995 6.407861 6.805724 7.501327 4.133004 2.688932 9.168458 2.020864 9.800420 10.122414 11.182086 11.470691 11.941459 6.135237 4.939630 6.402353 6.901274 7.364964 6.589745 7.396710 8.438253 4.660553 4.331879 2.574044 2.950415 2.424144 2.876244 9.343195 9.929259 11.752215 12.231187 0.000000 C13H19ClN2O 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 0 235.60489999999987 AuxInfo=1/0/N:10,15,16,13,14,9,5,6,7,8,12,17,11,1,3,4,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,12.3,13.3/rA:36ClONNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s9;s4;s2s10;s11;s11;s13;s14;s1s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9640925 0.1107887 0.1064631 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51773 LenC2= 8766 LenP2D= 28186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.48D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 197 197 197 197 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1150.24929317991 -1150.32536637931 -0.076073199399 -1150.51535007470 -0.189983695396 -1150.51614244208 -0.000792367376 -1150.52550501983 -0.009362577751 -1150.52577406210 -0.000269042267 -1150.52583264633 -0.000058584235 -1150.52583957168 -0.000006925353 -1150.52585361507 -0.000014043380 -1150.52585375125 -0.000000136184 -1150.52585375657 -0.000000005322 -1150.52585397641 -0.000000219839 -1150.52585397974 -0.000000003326 -1150.52585398035 -0.000000000611 -1150.52585398038 -0.000000000031 -1150.52585398042 -0.000000000045 -1150.52585398 16 1.145739649611e+03 -5.182833138281e+03 1.645048481270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754465. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 4.09D+02 1.44D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.25D+02 2.38D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 6.93D-01 1.76D-01. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.08D-03 5.15D-03. 65 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.32D-07 4.10D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.14D-11 3.30D-07. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.37D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.823 -3.683 147.383 -0.793 -6.909 103.837 398.997 -5.103 280.564 -2.414 -25.418 177.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2154S 2017-12-18T22:12:05.000+01:00 -100.69112 -18.76071 -14.02071 -14.00149 -9.95160 -9.95104 -9.94814 -9.93697 -9.93660 -9.93207 -9.93112 -9.92956 -9.91430 -9.91394 -9.90874 -9.90773 -9.90268 -9.17014 -6.99582 -6.98211 -6.98199 -0.92639 -0.88079 -0.84395 -0.79543 -0.74845 -0.71500 -0.70906 -0.68283 -0.67527 -0.63128 -0.60121 -0.59085 -0.55441 -0.54618 -0.53553 -0.50596 -0.48872 -0.45841 -0.44030 -0.43657 -0.43101 -0.42603 -0.41674 -0.40896 -0.39850 -0.39265 -0.39050 -0.38401 -0.36926 -0.36098 -0.34930 -0.33977 -0.33457 -0.33277 -0.32226 -0.31692 -0.31436 -0.30785 -0.29754 -0.28810 -0.27500 -0.25828 -0.23653 -0.23156 -0.22087 -0.17912 -0.16776 -0.04343 -0.02732 -0.00448 0.03530 0.06334 0.06897 0.07488 0.08875 0.09146 0.09569 0.09887 0.10780 0.11597 0.11918 0.12810 0.13128 0.13811 0.14146 0.14802 0.15563 0.15790 0.16601 0.16920 0.16950 0.18092 0.18335 0.18724 0.19054 0.19770 0.20107 0.20684 0.21435 0.21953 0.23322 0.24212 0.24777 0.25907 0.27819 0.28307 0.28648 0.29281 0.29966 0.30759 0.31155 0.31707 0.33160 0.33540 0.33674 0.34614 0.35352 0.35847 0.36531 0.36695 0.38189 0.38301 0.39032 0.39559 0.40020 0.40844 0.41170 0.42098 0.43198 0.43386 0.45128 0.46429 0.46876 0.47175 0.47904 0.48935 0.50642 0.51276 0.53297 0.58368 0.59156 0.60595 0.62048 0.62602 0.63572 0.65692 0.67472 0.69337 0.70101 0.71877 0.74840 0.75515 0.78665 0.79930 0.81865 0.83061 0.83998 0.86558 0.87144 0.87568 0.91081 0.92025 0.93351 0.95679 0.96412 0.96963 0.98318 0.99378 1.00171 1.01704 1.01914 1.02967 1.03879 1.05924 1.08100 1.09476 1.10515 1.12946 1.13301 1.14714 1.15084 1.19223 1.20104 1.22206 1.24646 1.27643 1.29610 1.34849 1.36681 1.45587 1.50978 1.56378 1.57477 1.64753 5.88659 5.91745 5.92128 8.81597 22.28256 22.47178 22.51935 22.53833 22.56414 22.56862 22.58939 22.61803 22.62934 22.64947 22.67018 22.69645 22.77293 31.53518 31.56352 41.48096 217.71735 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 Cl O N N 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 -0.079222 -0.434665 -0.075760 -0.174731 -0.347125 -0.374512 -0.392823 -0.401427 -0.321520 -0.419048 0.483779 -0.321894 -0.365508 -0.361192 -0.221948 -0.221756 -0.118261 0.186516 0.212064 0.212104 0.188176 0.205999 0.218913 0.213054 0.214975 0.179644 0.200994 0.204570 0.224984 0.182891 0.214303 0.222657 0.237147 0.248599 0.247865 0.332157 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 Cl O N N C C C C C C C C C C C C C -0.079222 -0.102507 -0.075760 -0.174731 0.051455 0.025768 0.032089 0.026602 0.059118 0.010506 0.483779 0.075300 -0.142851 -0.124046 0.026651 0.026110 -0.118261 0.00000 -1.18511291e+00 5.71792067e-01 -2.21324583e-01 2.68822602e+02 -3.68273701e+00 1.47383468e+02 -7.93248146e-01 -6.90915797e+00 1.03836838e+02 -9.2394 -0.0015 -0.0009 0.0018 2.0983 5.9321 18.7978 33.6908 42.7090 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 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|A|A|A|A|A|A|A|A|A 18.6750 32.5827 42.5109 54.0748 67.9072 88.2213 127.6350 142.8993 188.2501 196.0563 217.8280 258.5848 271.1052 295.4535 318.3517 329.8811 335.1423 389.5989 411.4649 432.0390 447.2548 463.1034 493.7463 509.5880 566.8917 625.6579 644.1192 694.8051 732.2747 768.1578 772.2927 797.1392 807.9116 845.9531 869.8341 918.0713 925.3832 941.9013 954.5362 957.6691 982.7707 1007.2732 1045.5281 1050.7980 1060.3383 1066.2592 1080.3395 1083.8911 1095.7947 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