Gaussian 09 GINC-KIMIK2019 CBGUSER 000201239 EM64L-G09RevD.01 4-Nov-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 250.18739999999985 0 1 AuxInfo=1/0/N:8,17,20,13,14,18,19,11,12,15,16,5,7,10,9,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s3;s7;s7;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s5;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10999.inp" -scrdir="/scratch/" chk=000201239.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 000201239 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 3 3 3 4 4 4 4 5 5 5 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 6 9 6 9 10 5 6 7 8 9 21 22 11 12 23 24 25 15 16 13 26 14 27 17 28 17 29 18 30 19 31 32 20 33 20 34 35 1.2041 1.2032 1.4388 1.4405 1.4481 1.5497 1.555 1.5191 1.5317 1.5128 1.1073 1.1115 1.4003 1.4064 1.1013 1.0965 1.0971 1.4061 1.4059 1.3991 1.0939 1.3959 1.0887 1.3966 1.0898 1.3992 1.0891 1.3961 1.0923 1.3962 1.092 1.0885 1.3984 1.0899 1.3982 1.0898 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 5 5 5 6 6 7 4 4 4 9 9 21 1 1 3 4 4 11 4 4 4 23 23 24 2 2 3 3 3 15 7 7 13 7 7 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 18 18 19 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 6 7 8 7 8 8 9 21 22 21 22 22 3 4 4 11 12 12 23 24 25 24 25 25 3 5 5 15 16 16 13 26 26 14 27 27 17 28 28 17 29 29 18 30 30 19 31 31 14 32 32 20 33 33 20 34 34 19 35 35 111.8022 124.1682 124.0295 103.6449 111.6275 111.9798 113.2688 106.5777 109.5622 107.6806 112.4033 112.1414 110.4886 109.065 105.0435 123.7867 127.6519 108.5341 122.244 118.5604 119.1677 110.8575 112.3747 111.491 107.3547 106.7921 107.7035 124.8285 127.3536 107.8178 119.6885 119.8155 120.496 120.2589 120.8613 118.8745 120.3934 120.2879 119.3173 120.3773 119.5512 120.0713 120.1849 119.8689 119.9461 119.2822 120.8816 119.8282 119.2862 120.8488 119.8578 119.6038 120.2525 120.1431 120.6085 119.4122 119.9793 120.6058 119.414 119.9802 119.7206 120.1364 120.143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 10 10 6 6 9 9 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 4 4 21 21 22 22 4 4 12 12 4 4 11 11 3 3 16 16 3 3 15 15 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 29 10 10 30 30 10 10 31 31 15 15 33 33 16 16 34 34 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 6 6 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 1 4 1 4 2 5 2 5 15 16 15 16 9 21 22 9 21 22 9 21 22 1 3 1 3 1 3 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 13 26 13 26 14 27 14 27 18 30 18 30 19 31 19 31 17 28 17 28 17 29 17 29 14 32 14 32 13 32 13 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 179.2053 -2.568 -0.8431 177.3836 177.8783 -2.1857 -2.0734 177.8626 -153.8162 26.2319 26.1295 -153.8223 -7.2269 -129.1494 112.7622 -129.4727 108.6048 -9.4836 107.2668 -14.6557 -132.7441 -175.8388 6.0227 -54.6911 127.1704 65.8592 -112.2793 133.0718 -48.864 16.5375 -165.3983 -102.3051 75.759 -174.1602 -54.0253 67.0057 -61.4806 58.6544 179.6853 61.4216 -178.4434 -57.4125 -174.0274 6.0387 -50.9247 129.1414 64.0549 -115.879 179.3615 0.208 1.3086 -177.8448 -179.3756 0.1874 -1.2507 178.3123 -179.8408 -0.8759 0.1108 179.0756 -179.9108 -0.8855 0.1378 179.1631 -0.4891 179.6893 178.681 -1.1405 0.368 -179.7647 -179.1991 0.6681 -0.4064 179.8522 179.4142 -0.3272 0.4654 -179.793 -179.4018 0.3399 -0.2512 179.7432 -179.2271 0.7673 -0.2501 179.7667 -179.2852 0.7317 0.1416 -179.8766 -179.8527 0.1291 0.1126 -179.8691 -179.9043 0.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10067 LenP2D= 32890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.94D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00335 0.00384 0.00725 0.00817 0.01145 0.01606 0.01751 0.02025 0.02049 0.02070 0.02080 0.02094 0.02103 0.02111 0.02112 0.02115 0.02119 0.02119 0.02125 0.02126 0.02128 0.02167 0.02204 0.02298 0.03360 0.04081 0.05049 0.05331 0.05553 0.05717 0.05996 0.08100 0.08727 0.09625 0.13953 0.15214 0.15647 0.15975 0.15998 0.16000 0.16000 0.16000 0.16002 0.16006 0.16012 0.16018 0.16051 0.16075 0.18348 0.21565 0.21947 0.22008 0.22026 0.22600 0.23382 0.24070 0.24655 0.24958 0.25119 0.25520 0.26398 0.27133 0.28496 0.30008 0.30595 0.32378 0.32871 0.33564 0.33936 0.34034 0.34265 0.34583 0.34690 0.34831 0.34837 0.34856 0.34924 0.34985 0.35056 0.35224 0.36296 0.38714 0.39537 0.39986 0.41303 0.41704 0.42630 0.43275 0.44966 0.45383 0.45853 0.45966 0.46094 0.46141 0.46440 0.53773 0.81017 1.02942 RFO step: Lambda=-1.61717872D-07. 1 2 3 0.00246847 0.00000224 0.00000000 0.00000190 0.00000150 0.00000150 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 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 2.36822 2.36487 2.69980 2.70058 2.73159 2.93669 2.92997 2.91679 2.95987 2.87927 2.08408 2.08783 2.68109 2.68473 2.08421 2.08998 2.08607 2.67628 2.67616 2.67121 2.06667 2.66807 2.07213 2.66986 2.07093 2.67081 2.07082 2.66661 2.06391 2.66627 2.06408 2.07041 2.67129 2.06976 2.67152 2.06980 2.06997 1.95280 2.16223 2.16778 1.80199 1.97882 1.93642 1.99578 1.85049 1.89559 1.86249 1.98394 1.95420 1.91163 1.87400 1.87466 2.16454 2.21465 1.90116 2.14060 2.07305 2.06693 1.92169 1.94131 1.91221 1.89497 1.89481 1.89807 2.18838 2.21280 1.88171 2.09067 2.09033 2.10218 2.10282 2.08682 2.09355 2.11268 2.09684 2.07365 2.10579 2.08376 2.09363 2.09631 2.08935 2.09753 2.08514 2.09757 2.10034 2.08538 2.09689 2.10083 2.08166 2.10152 2.10000 2.10312 2.08323 2.09683 2.10299 2.08337 2.09682 2.08753 2.09796 2.09770 -3.11877 -0.05333 -0.00570 3.05974 3.08283 -0.08340 -0.03014 3.08682 -2.42381 0.72106 0.68579 -2.45252 -0.20530 -2.31443 1.84042 -2.37437 1.79969 -0.32864 1.77026 -0.33887 -2.46721 -3.05908 0.16144 -0.90115 2.31936 1.18680 -1.87587 2.56497 -0.65533 0.50529 -2.71501 -1.55719 1.50570 -3.00906 -0.90764 1.19140 -1.06438 1.03705 3.13608 1.08800 -3.09376 -0.99473 -2.98241 0.18426 -0.82772 2.33895 1.20270 -1.91381 3.08472 -0.05516 0.02157 -3.11831 -3.08264 0.05242 -0.01640 3.11866 -3.13572 -0.01196 0.00257 3.12633 -3.14046 -0.01216 0.00443 3.13273 -0.01289 3.13203 3.12699 -0.01127 0.00232 -3.13948 -3.13282 0.00856 -0.00155 -3.13949 3.13669 -0.00125 0.00680 -3.13845 -3.13458 0.00336 -0.00689 3.13622 -3.13062 0.01250 -0.00721 3.13735 -3.13548 0.00908 0.00416 -3.13821 -3.13897 0.00186 0.00296 -3.13786 3.14156 0.00074 -0.00008 -0.00009 0.00008 0.00000 0.00005 0.00006 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00007 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00011 -0.00011 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 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0.00004 -0.00006 -0.00005 -0.00008 0.00007 0.00002 0.00010 0.00001 0.00009 -0.00010 -0.00010 0.00014 -0.00004 -0.00004 -0.00003 0.00007 -0.00001 -0.00007 0.00009 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00005 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00043 -0.00070 -0.00099 -0.00126 -0.00109 -0.00095 -0.00053 -0.00040 0.00065 0.00116 0.00002 0.00054 -0.00248 -0.00278 -0.00269 -0.00295 -0.00324 -0.00315 -0.00288 -0.00317 -0.00308 0.00169 0.00198 0.00198 0.00227 0.00208 0.00237 0.00081 0.00141 0.00058 0.00118 0.00061 0.00121 0.00013 0.00015 0.00019 -0.00020 -0.00018 -0.00013 0.00013 0.00015 0.00019 0.00232 0.00218 0.00254 0.00241 0.00282 0.00268 0.00028 0.00028 -0.00031 -0.00031 -0.00024 -0.00006 0.00034 0.00052 0.00026 0.00023 -0.00026 -0.00029 -0.00024 -0.00023 0.00028 0.00029 0.00003 -0.00001 0.00003 -0.00001 -0.00009 -0.00002 -0.00026 -0.00020 0.00023 -0.00009 0.00027 -0.00005 -0.00020 0.00012 -0.00027 0.00005 0.00005 0.00005 0.00007 0.00008 -0.00008 -0.00003 -0.00010 -0.00005 0.00015 -0.00002 0.00015 -0.00002 -0.00013 0.00004 -0.00018 -0.00001 2.36815 2.36480 2.70004 2.70056 2.73170 2.93685 2.92975 2.91655 2.96008 2.87923 2.08403 2.08790 2.68106 2.68477 2.08423 2.08995 2.08602 2.67626 2.67621 2.67122 2.06669 2.66802 2.07211 2.66985 2.07093 2.67082 2.07082 2.66663 2.06391 2.66628 2.06404 2.07042 2.67125 2.06975 2.67152 2.06979 2.06998 1.95277 2.16239 2.16763 1.80190 1.97893 1.93619 1.99615 1.85027 1.89561 1.86227 1.98410 1.95382 1.91190 1.87412 1.87472 2.16459 2.21473 1.90100 2.14070 2.07295 2.06698 1.92163 1.94126 1.91213 1.89504 1.89483 1.89817 2.18840 2.21289 1.88161 2.09057 2.09047 2.10213 2.10278 2.08679 2.09362 2.11266 2.09677 2.07374 2.10579 2.08378 2.09361 2.09629 2.08939 2.09751 2.08516 2.09754 2.10034 2.08540 2.09692 2.10079 2.08170 2.10151 2.09998 2.10312 2.08324 2.09683 2.10299 2.08338 2.09681 2.08753 2.09795 2.09771 -3.11920 -0.05404 -0.00668 3.05848 3.08175 -0.08435 -0.03067 3.08642 -2.42316 0.72223 0.68581 -2.45199 -0.20778 -2.31720 1.83774 -2.37731 1.79645 -0.33179 1.76737 -0.34204 -2.47029 -3.05739 0.16342 -0.89917 2.32164 1.18888 -1.87350 2.56579 -0.65391 0.50587 -2.71383 -1.55658 1.50691 -3.00893 -0.90749 1.19159 -1.06457 1.03687 3.13595 1.08813 -3.09361 -0.99453 -2.98010 0.18644 -0.82518 2.34136 1.20552 -1.91113 3.08500 -0.05489 0.02126 -3.11863 -3.08288 0.05236 -0.01606 3.11918 -3.13546 -0.01173 0.00231 3.12604 -3.14070 -0.01239 0.00471 3.13303 -0.01286 3.13202 3.12702 -0.01128 0.00224 -3.13950 -3.13309 0.00836 -0.00133 -3.13959 3.13696 -0.00130 0.00659 -3.13833 -3.13485 0.00341 -0.00684 3.13627 -3.13054 0.01257 -0.00729 3.13731 -3.13558 0.00903 0.00430 -3.13823 -3.13882 0.00183 0.00283 -3.13782 3.14139 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000021 0.008237 0.002468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.848190e-07 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 3 3 3 4 4 4 4 5 5 5 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 6 9 6 9 10 5 6 7 8 9 21 22 11 12 23 24 25 15 16 13 26 14 27 17 28 17 29 18 30 19 31 32 20 33 20 34 35 1.2532 1.2514 1.4287 1.4291 1.4455 1.554 1.5505 1.5435 1.5663 1.5236 1.1028 1.1048 1.4188 1.4207 1.1029 1.106 1.1039 1.4162 1.4162 1.4135 1.0936 1.4119 1.0965 1.4128 1.0959 1.4133 1.0958 1.4111 1.0922 1.4109 1.0923 1.0956 1.4136 1.0953 1.4137 1.0953 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 5 5 5 6 6 7 4 4 4 9 9 21 1 1 3 4 4 11 4 4 4 23 23 24 2 2 3 3 3 15 7 7 13 7 7 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 18 18 19 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 10 10 6 7 8 7 8 8 9 21 22 21 22 22 3 4 4 11 12 12 23 24 25 24 25 25 3 5 5 15 16 16 13 26 26 14 27 27 17 28 28 17 29 29 18 30 30 19 31 31 14 32 32 20 33 33 20 34 34 19 35 35 111.8873 123.8865 124.2045 103.2464 113.378 110.9487 114.3495 106.0251 108.6091 106.713 113.6713 111.9673 109.5283 107.3725 107.4104 124.0187 126.8901 108.9282 122.6473 118.7773 118.4265 110.1048 111.2289 109.5613 108.5736 108.5646 108.7512 125.385 126.7839 107.8142 119.7867 119.7672 120.4459 120.4825 119.566 119.9514 121.0474 120.1402 118.8114 120.6529 119.3905 119.9563 120.1097 119.7107 120.1797 119.4696 120.1819 120.3406 119.4836 120.143 120.3689 119.2705 120.4083 120.3209 120.4998 119.3604 120.1397 120.4927 119.3681 120.139 119.6064 120.2043 120.1892 -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 = 0.0001|-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 = 0.0001|-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 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 9 9 10 10 6 6 10 10 6 6 9 9 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 4 4 21 21 22 22 4 4 12 12 4 4 11 11 3 3 16 16 3 3 15 15 7 7 26 26 7 7 27 27 11 11 28 28 12 12 29 29 10 10 30 30 10 10 31 31 15 15 33 33 16 16 34 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 6 6 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 1 4 1 4 2 5 2 5 15 16 15 16 9 21 22 9 21 22 9 21 22 1 3 1 3 1 3 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 2 3 2 3 2 3 13 26 13 26 14 27 14 27 18 30 18 30 19 31 19 31 17 28 17 28 17 29 17 29 14 32 14 32 13 32 13 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 -178.6926 -3.0558 -0.3264 175.3104 176.6334 -4.7784 -1.7267 176.8615 -138.8741 41.3138 39.2928 -140.5193 -11.7628 -132.6069 105.4485 -136.0412 103.1147 -18.8299 101.4282 -19.4158 -141.3605 -175.2725 9.2496 -51.6323 132.8897 67.9987 -107.4792 146.9621 -37.5475 28.9512 -155.5584 -89.2203 86.2701 -172.4064 -52.0037 68.2621 -60.9843 59.4184 179.6841 62.338 -177.2593 -56.9936 -170.8798 10.5574 -47.4251 134.012 68.9094 -109.6535 176.7416 -3.1607 1.2361 -178.6661 -176.6224 3.0034 -0.9397 178.686 -179.6635 -0.6854 0.1472 179.1253 -179.9351 -0.6968 0.2541 179.4924 -0.7387 179.4522 179.1631 -0.646 0.133 -179.8791 -179.4976 0.4902 -0.089 -179.8797 179.719 -0.0717 0.3894 -179.8197 -179.5984 0.1925 -0.3946 179.6924 -179.371 0.7159 -0.4133 179.7567 -179.6499 0.5202 0.2381 -179.806 -179.8495 0.1064 0.1698 -179.7862 179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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4.126940 3.214592 2.220574 2.772970 2.730444 3.501915 1.105969 3.215405 4.306209 4.377384 4.267931 5.644351 5.559733 4.796144 5.304286 6.152055 6.087880 6.490390 6.832584 2.644515 3.824736 1.793504 0.000000 4.126933 4.998917 4.260735 2.197656 2.877103 3.462809 2.731558 1.103898 4.017650 5.585089 3.738865 3.034332 4.714447 4.177789 6.282457 6.454914 4.905187 7.630836 7.770374 8.292738 2.609349 3.596610 1.791721 1.796297 0.000000 2.236677 6.014010 4.025604 2.813398 4.199765 2.684421 2.177195 3.498069 4.784411 4.911563 1.093637 3.432750 2.176641 3.918129 6.238395 4.805048 3.443834 7.253491 6.070847 7.188760 5.015038 4.409718 3.081018 4.347818 4.110983 0.000000 5.086248 4.970566 4.776247 2.744964 2.640900 4.197924 2.187503 3.372750 4.136357 6.204136 3.438970 1.096522 3.908761 2.165170 7.092395 6.926501 3.433095 8.460920 8.323798 9.010776 2.682941 2.286230 4.071306 4.159118 2.907403 4.347905 0.000000 4.718318 8.016912 6.312227 4.769530 5.959439 5.058770 3.446170 5.406946 6.835712 7.240543 2.172449 3.908287 1.095891 3.433785 8.606135 7.005600 2.177915 9.606163 8.211210 9.438633 6.683585 5.811791 4.986862 6.433220 5.616046 2.497408 5.004640 0.000000 6.562963 7.263972 6.811706 4.725518 4.982554 5.996575 3.453710 5.318252 6.395662 8.168694 3.920357 2.174368 3.435141 1.095830 9.238515 8.597760 2.180716 10.542267 9.989786 10.886279 5.164420 4.424405 5.643631 6.297464 4.796656 5.013895 2.483469 4.344769 0.000000 4.657867 2.472021 2.701322 4.772228 4.233006 3.974209 6.204187 5.171689 2.814070 2.180323 6.953866 7.077065 8.322040 8.427068 1.092174 3.447462 8.985192 2.177406 3.920361 3.442633 4.528115 4.938920 5.757277 4.465168 5.974881 6.633450 6.870670 8.994362 9.164418 0.000000 2.495672 4.708360 2.700219 4.273408 4.749245 2.826848 4.854944 5.285589 3.986251 2.179922 4.691609 6.100728 5.812440 7.002854 3.447318 1.092264 6.882954 3.920300 2.177618 3.442834 5.745798 5.040399 5.296901 5.376949 6.284126 3.991744 6.566166 6.053569 7.987953 4.349025 0.000000 6.441507 8.537114 7.429841 5.490507 6.271605 6.338813 3.949223 6.120611 7.483711 8.603705 3.448954 3.442461 2.182531 2.182050 9.881123 8.646762 1.095616 11.042189 9.959924 11.084603 6.758070 5.834521 6.019172 7.211934 5.897582 4.348819 4.336987 2.514609 2.517335 10.063003 7.798001 0.000000 6.129658 4.712184 4.642323 6.962699 6.594615 5.833479 8.297401 7.391730 5.117734 3.432301 8.793763 9.304775 10.139889 10.587864 2.169426 3.923310 10.970961 1.095268 3.438374 2.180052 7.002397 7.198381 7.775532 6.692125 8.300342 8.266093 9.217306 10.643389 11.391791 2.499879 5.015555 12.018224 0.000000 4.704343 6.184184 4.642010 6.631757 6.937118 5.122615 7.344460 7.473511 5.844246 3.432302 7.142147 8.586152 8.208109 9.494159 3.923521 2.169366 9.328681 3.438374 1.095293 2.180176 7.844797 7.267698 7.443477 7.333573 8.527047 6.347446 8.992728 8.310456 10.469013 5.015642 2.500335 10.198305 4.347112 0.000000 6.158220 6.196527 5.366213 7.698655 7.666472 6.276755 8.762762 8.330223 6.280902 3.920718 8.880654 9.932064 10.105024 11.042656 3.444332 3.444094 11.125493 2.180838 2.180787 1.095381 8.351755 8.137724 8.472826 7.867004 9.361248 8.164260 10.101700 10.372800 11.953294 4.347292 4.347433 12.087127 2.514601 2.514476 0.000000 0.7988377 0.1905780 0.1690763 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10029 LenP2D= 32672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.30D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.485301423936 -860.308869587147 0.176431836789 -860.779658139778 -0.470788552631 -860.877797420997 -0.098139281218 -860.894757817451 -0.016960396454 -860.898802791046 -0.004044973595 -860.898945507970 -0.000142716925 -860.898959263952 -0.000013755982 -860.898963095210 -0.000003831258 -860.899044354904 -0.000081259694 -860.899044337407 0.000000017497 -860.899044603309 -0.000000265902 -860.899044693103 -0.000000089794 -860.899044720445 -0.000000027342 -860.899044721505 -0.000000001060 -860.899044721558 -0.000000000053 -860.899044721577 -0.000000000019 -860.899044722 17 8.574976693046e+02 -4.927974691717e+03 1.747935129390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19175010e-01 1.23809130e-01 1.40049373e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004537027 -0.053703160 0.049695798 0.038638649 0.042285401 -0.047102302 -0.002530499 0.000411882 -0.000549410 0.010523169 -0.000417467 -0.006658806 -0.010777959 0.005381485 -0.002922385 -0.002788794 0.055917386 -0.050125596 0.005291990 0.000504385 0.002467477 -0.003853054 0.003077243 0.013941751 -0.033465462 -0.040395166 0.045327481 -0.015268747 0.005268218 0.000207716 0.006801358 -0.009896564 0.004417340 -0.000178806 0.004752638 -0.000244625 -0.000481445 -0.009387831 0.001220711 -0.008425070 0.004961529 -0.003801672 -0.001383525 0.011903190 -0.002121479 -0.008212584 -0.008530296 0.001907018 -0.008803331 -0.005960375 -0.002933897 0.007426408 0.005278459 -0.002233143 0.002347256 -0.008770980 0.002391493 0.010037278 -0.003321186 0.000125478 0.003522159 -0.000856683 0.000267501 0.004094891 -0.001276214 0.002998528 0.000395816 -0.002477736 0.000640287 0.005438548 0.003686088 0.000378989 -0.004016977 0.002379997 -0.002842195 -0.000721352 0.001547551 -0.000541343 0.000320341 0.005414111 -0.001255104 -0.000123107 -0.004078256 0.000470160 -0.003625348 0.002185915 -0.001835621 -0.000148790 -0.001838948 0.000789808 0.001196452 0.001394730 -0.000856693 -0.004012220 -0.002570160 -0.001328705 0.002633832 0.002551660 -0.000900006 0.000518622 -0.003677186 0.000937775 0.005093274 -0.001743660 0.000067673 0.055917386 0.014969261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.911061439198 -860.911199705292 -0.000138266094 -860.911193381157 0.000006324135 -860.911200928141 -0.000007546984 -860.911192870884 0.000008057257 -860.911193184372 -0.000000313488 -860.911193135256 0.000000049116 -860.911193297654 -0.000000162398 -860.911193317788 -0.000000020134 -860.911193318786 -0.000000000998 -860.911193318831 -0.000000000045 -860.911193318896 -0.000000000065 -860.911193318883 0.000000000013 -860.911193319 13 8.565850309172e+02 -4.895300372241e+03 1.732147218348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770822 -18.768250 -14.073547 -10.030039 -10.029598 -9.960307 -9.955206 -9.928633 -9.928407 -9.914340 -9.914106 -9.913965 -9.913521 -9.913118 -9.913005 -9.912526 -9.911550 -9.910865 -9.908386 -9.905749 -0.992309 -0.974001 -0.892138 -0.799402 -0.782907 -0.757842 -0.699855 -0.684284 -0.680736 -0.671861 -0.661455 -0.612222 -0.585564 -0.574644 -0.552322 -0.549557 -0.527943 -0.508376 -0.473142 -0.458055 -0.446738 -0.445297 -0.427351 -0.416839 -0.407780 -0.403205 -0.395873 -0.394781 -0.391070 -0.382226 -0.380390 -0.375750 -0.370984 -0.364008 -0.347766 -0.340200 -0.332220 -0.327625 -0.323782 -0.317172 -0.313741 -0.307581 -0.302210 -0.272456 -0.244490 -0.232348 -0.231428 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85913 0.97495 0.86441 1.30535 1.03740 1.03635 0.41363 0.26653 0.31355 1.13253 0.85914 0.97834 0.85368 1.23565 1.10091 1.03803 0.34558 0.32557 0.31728 1.15926 0.83088 0.82763 0.74718 0.98027 1.03472 1.05846 0.14093 0.23563 0.29692 1.17432 0.81380 0.71611 0.63395 0.86724 0.85951 0.86676 0.02889 -0.00458 -0.01335 1.17421 0.81408 0.72030 0.70579 0.86601 0.92626 0.90876 0.12365 0.19684 0.17466 1.17460 0.81383 0.79077 0.30128 0.87884 0.81633 0.76443 0.12921 0.09826 0.11494 1.17441 0.81389 0.75278 0.42442 0.86459 0.89760 0.81240 -0.09728 -0.16207 0.11002 1.17427 0.81420 0.72606 0.71890 0.92771 0.90878 0.86127 0.21993 0.21576 0.15039 1.17459 0.81398 0.79448 0.26289 0.91443 0.78948 0.76113 0.09918 0.13024 0.12688 1.17436 0.81410 0.76175 0.31349 0.80007 0.94106 0.83666 -0.14268 -0.19594 0.21178 1.17437 0.81400 0.75093 0.57758 0.91566 0.89418 0.80742 0.12897 0.09461 0.23363 1.17437 0.81403 0.74966 0.55249 0.89190 0.91595 0.80975 0.03927 0.21165 0.22407 1.17442 0.81411 0.75490 0.53174 0.88749 0.91924 0.79601 0.00312 0.16667 0.18516 1.17441 0.81411 0.75365 0.53614 0.90204 0.90057 0.80227 0.12808 0.01839 0.21987 1.17438 0.81406 0.75506 0.54395 0.91170 0.94844 0.75702 0.01995 0.19082 0.23076 1.17438 0.81406 0.75530 0.54306 0.94413 0.91532 0.75752 0.09516 0.11292 0.23117 1.17442 0.81416 0.75542 0.53737 0.90691 0.89982 0.79641 0.13281 0.04485 0.17696 1.17441 0.81414 0.75559 0.52953 0.92576 0.92595 0.75433 0.07108 0.02454 0.24688 1.17441 0.81414 0.75550 0.52996 0.91033 0.94129 0.75463 -0.03352 0.12859 0.24710 1.17442 0.81416 0.75633 0.53641 0.93809 0.91284 0.75073 0.12840 -0.01424 0.24249 0.50730 0.23258 0.50489 0.21496 0.50838 0.23637 0.51069 0.26479 0.50977 0.25372 0.51033 0.20204 0.51903 0.24110 0.51588 0.25618 0.51611 0.25662 0.51212 0.21916 0.51253 0.22107 0.51573 0.25335 0.51541 0.25412 0.51542 0.25434 0.51550 0.25306 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.203814 -0.186729 -0.311896 0.057348 -0.610548 0.117502 0.409232 -0.717271 0.132723 0.485358 -0.391338 -0.383139 -0.232853 -0.249528 -0.346129 -0.342997 -0.239125 -0.222203 -0.222423 -0.239632 0.260121 0.280145 0.255252 0.224526 0.236516 0.287622 0.239870 0.227948 0.227268 0.268723 0.266402 0.230924 0.230470 0.230241 0.231436 0.00000 -6.40502405e-01 6.33085901e-02 1.61161646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6280 0.1609 0.4096 1.6864 -98.9323 -111.3999 -125.2491 -4.7683 5.5407 6.1789 12.9281 0.4605 -13.3887 -4.7683 5.5407 6.1789 41.9964 -27.4709 5.2019 -9.9695 -19.7619 -14.1012 -18.8717 0.5217 17.5518 16.5972 -5989.5125 -1311.4108 -593.1871 -126.4951 149.1143 -203.3926 122.0388 -15.4167 117.2788 -1203.3672 -1332.6941 -364.0672 26.8787 7.9852 -87.6231 0 -860.9111933 3.861E-9 3.261E-5 9.61176,0.3423886,-9.9541487,-3.5450858,4.1193794,4.5938623 C01 [X(C17H15N1O2)] -0.6405024 0.0633086 0.1611616 @ -0.000007880 0.000064073 -0.000040503 -0.000034482 -0.000040561 0.000077662 -0.000024958 0.000050115 -0.000037811 0.000014603 -0.000073041 -0.000016566 0.000038660 0.000062766 -0.000042360 -0.000079373 -0.000073889 0.000101836 0.000035271 -0.000036693 0.000119867 0.000002390 0.000033875 0.000011461 0.000056869 0.000042247 -0.000110514 0.000035389 0.000013757 0.000027215 0.000033337 0.000001207 -0.000043458 -0.000049368 0.000017300 -0.000021014 -0.000023918 -0.000024924 -0.000006653 0.000023725 0.000037772 -0.000011614 -0.000032232 0.000004170 -0.000006664 -0.000004114 -0.000016864 -0.000021479 -0.000008222 -0.000022471 0.000032117 0.000027078 0.000012752 -0.000009260 0.000001694 -0.000030962 -0.000005504 -0.000004505 0.000017235 0.000003684 -0.000018363 -0.000003596 -0.000003075 -0.000025466 -0.000018776 0.000014493 -0.000003577 -0.000013594 0.000009793 0.000009176 -0.000003011 -0.000002572 -0.000000353 -0.000010043 0.000004696 -0.000006417 -0.000000932 0.000014949 0.000023646 0.000006997 -0.000009466 0.000003602 -0.000007356 0.000001039 -0.000010069 -0.000004033 0.000001015 -0.000008980 0.000006913 -0.000004057 0.000012608 0.000009532 -0.000006534 -0.000004782 -0.000009006 -0.000004577 0.000005082 0.000002352 -0.000005712 0.000009228 0.000003682 -0.000004207 0.000014700 0.000003006 -0.000006228 250.18739999999985 AuxInfo=1/0/N:8,17,20,13,14,18,19,11,12,15,16,5,7,10,9,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s3;s7;s7;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s5;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000201239 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:8,17,20,13,14,18,19,11,12,15,16,5,7,10,9,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s3;s7;s7;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s5;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10183.inp" -scrdir="/scratch/" chk=000201239-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 000201239 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000218 0.000054 0.056717 0.020512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.442542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.6569604149 230 540 230 70 70 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 35 35 35 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 0 250.18739999999985 AuxInfo=1/0/N:8,17,20,13,14,18,19,11,12,15,16,5,7,10,9,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s3;s7;s7;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s5;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.701014 0.000000 2.369594 2.383190 0.000000 2.511428 3.682869 2.425317 0.000000 3.658451 2.484164 2.386643 1.554031 0.000000 1.253205 3.565846 1.428672 1.550474 2.433762 0.000000 3.141794 4.897299 3.662589 1.543501 2.588620 2.599957 0.000000 3.101836 4.493593 3.361426 1.566297 2.570763 2.489594 2.525595 0.000000 3.560992 1.251433 1.429088 2.469483 1.523643 2.367618 3.727938 3.410102 0.000000 2.940163 2.971693 1.445498 3.820105 3.785324 2.536415 4.981669 4.612101 2.540524 0.000000 3.000180 5.950949 4.294884 2.599622 3.857147 3.026682 1.418772 3.386903 4.739993 5.389995 0.000000 4.546636 5.378597 4.701709 2.551877 2.976149 3.868663 1.420698 3.309306 4.379158 6.087581 2.439327 0.000000 4.334395 7.164374 5.642902 3.891809 4.998824 4.424573 2.458798 4.589792 5.997093 6.715881 1.413541 2.812422 0.000000 5.520861 6.699911 5.961328 3.863143 4.359125 5.040779 2.465930 4.533167 5.719553 7.290294 2.824578 1.411880 2.438479 0.000000 4.183012 2.976603 2.475702 4.808525 4.499294 3.713488 6.131830 5.365621 3.061983 1.416228 6.683666 7.140929 8.037112 8.423316 0.000000 2.965795 4.231040 2.475401 4.537681 4.780644 3.066187 5.401583 5.433009 3.723562 1.416162 5.459245 6.611815 6.675528 7.649898 2.458414 0.000000 5.440763 7.496585 6.363426 4.395041 5.210988 5.271498 2.853612 5.069764 6.419061 7.567200 2.455720 2.448055 1.412827 1.413330 8.824404 7.682157 0.000000 5.142649 4.235715 3.763781 6.133798 5.887991 4.906347 7.396311 6.674762 4.436591 2.441977 7.809369 8.459221 9.136837 9.700170 1.411109 2.828055 10.008781 0.000000 4.215498 5.191640 3.763522 5.924157 6.105057 4.438016 6.806374 6.726121 4.915048 2.441939 6.796514 8.020570 7.972351 9.041261 2.828238 1.410929 9.024106 2.443639 0.000000 5.162265 5.200158 4.270832 6.610052 6.577419 5.205122 7.692353 7.270028 5.209262 2.825336 7.864771 8.851273 9.115392 9.981323 2.452395 2.452258 10.104443 1.413585 1.413709 0.000000 4.492236 2.766515 3.212982 2.237740 1.102849 3.300639 3.238086 2.628743 2.158969 4.545862 4.600661 3.324726 5.673793 4.701667 5.018373 5.679048 5.725224 6.426069 6.951518 7.276169 0.000000 4.250261 2.851453 3.029098 2.218153 1.104829 3.089639 2.639021 3.452282 2.132461 4.345292 3.889634 2.668456 4.820657 3.908531 5.133366 5.185494 4.838114 6.465593 6.508679 7.064108 1.779350 0.000000 2.867490 5.383361 3.863070 2.203934 3.523360 2.725687 2.783775 1.102917 4.241930 4.955950 3.181404 3.749816 4.335827 4.768128 5.803869 5.557318 5.019210 7.008710 6.803561 7.449782 3.715008 4.333862 0.000000 3.396803 4.126940 3.214592 2.220574 2.772970 2.730444 3.501915 1.105969 3.215405 4.306209 4.377383 4.267931 5.644350 5.559733 4.796144 5.304286 6.152054 6.087879 6.490390 6.832584 2.644515 3.824736 1.793504 0.000000 4.126932 4.998917 4.260735 2.197656 2.877103 3.462809 2.731558 1.103898 4.017651 5.585089 3.738865 3.034332 4.714447 4.177790 6.282458 6.454914 4.905186 7.630836 7.770374 8.292738 2.609349 3.596610 1.791721 1.796297 0.000000 2.236677 6.014010 4.025605 2.813398 4.199765 2.684421 2.177195 3.498069 4.784411 4.911563 1.093637 3.432751 2.176641 3.918129 6.238395 4.805048 3.443834 7.253491 6.070847 7.188760 5.015038 4.409718 3.081018 4.347818 4.110983 0.000000 5.086248 4.970566 4.776247 2.744963 2.640900 4.197924 2.187502 3.372750 4.136357 6.204136 3.438970 1.096521 3.908760 2.165171 7.092395 6.926501 3.433094 8.460919 8.323798 9.010776 2.682941 2.286229 4.071307 4.159118 2.907403 4.347904 0.000000 4.718318 8.016912 6.312228 4.769530 5.959439 5.058769 3.446170 5.406946 6.835712 7.240543 2.172449 3.908287 1.095891 3.433785 8.606136 7.005600 2.177916 9.606163 8.211210 9.438633 6.683585 5.811791 4.986863 6.433220 5.616047 2.497408 5.004640 0.000000 6.562963 7.263972 6.811706 4.725519 4.982554 5.996576 3.453711 5.318251 6.395662 8.168695 3.920358 2.174368 3.435141 1.095830 9.238515 8.597760 2.180716 10.542267 9.989786 10.886279 5.164420 4.424405 5.643631 6.297465 4.796656 5.013895 2.483469 4.344770 0.000000 4.657868 2.472021 2.701322 4.772229 4.233006 3.974210 6.204187 5.171689 2.814070 2.180323 6.953866 7.077065 8.322040 8.427069 1.092175 3.447463 8.985192 2.177406 3.920361 3.442633 4.528115 4.938921 5.757277 4.465168 5.974881 6.633450 6.870670 8.994362 9.164418 0.000000 2.495671 4.708359 2.700219 4.273408 4.749245 2.826848 4.854943 5.285589 3.986250 2.179922 4.691608 6.100728 5.812440 7.002854 3.447318 1.092264 6.882954 3.920300 2.177619 3.442835 5.745797 5.040399 5.296901 5.376948 6.284126 3.991743 6.566165 6.053568 7.987952 4.349025 0.000000 6.441507 8.537114 7.429841 5.490506 6.271604 6.338812 3.949222 6.120610 7.483711 8.603705 3.448954 3.442461 2.182530 2.182050 9.881123 8.646762 1.095616 11.042189 9.959924 11.084603 6.758070 5.834520 6.019171 7.211934 5.897582 4.348819 4.336986 2.514609 2.517335 10.063003 7.798000 0.000000 6.129658 4.712184 4.642323 6.962700 6.594615 5.833480 8.297401 7.391730 5.117734 3.432301 8.793762 9.304775 10.139889 10.587865 2.169426 3.923311 10.970961 1.095269 3.438374 2.180052 7.002397 7.198382 7.775533 6.692125 8.300342 8.266093 9.217306 10.643389 11.391791 2.499879 5.015555 12.018224 0.000000 4.704343 6.184184 4.642010 6.631757 6.937118 5.122615 7.344460 7.473510 5.844245 3.432302 7.142147 8.586152 8.208108 9.494159 3.923521 2.169366 9.328681 3.438374 1.095293 2.180176 7.844796 7.267698 7.443477 7.333572 8.527047 6.347445 8.992728 8.310455 10.469013 5.015642 2.500336 10.198304 4.347113 0.000000 6.158219 6.196527 5.366213 7.698656 7.666473 6.276755 8.762762 8.330223 6.280902 3.920718 8.880654 9.932064 10.105024 11.042656 3.444332 3.444094 11.125493 2.180838 2.180787 1.095382 8.351755 8.137724 8.472826 7.867003 9.361247 8.164260 10.101700 10.372800 11.953294 4.347292 4.347433 12.087127 2.514602 2.514476 0.000000 C17H15NO2 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 0 250.18739999999985 AuxInfo=1/0/N:8,17,20,13,14,18,19,11,12,15,16,5,7,10,9,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:35O1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s3s4;s4;s4;s2s3s5;s3;s7;s7;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s5;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7988379 0.1905780 0.1690763 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= 11325 NPrTT= 58435 LenC2= 10029 LenP2D= 32672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.30D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.499631850375 -860.202958140225 0.296673710150 -860.780834993292 -0.577876853066 -860.900728825570 -0.119893832279 -860.908374328641 -0.007645503070 -860.910969630180 -0.002595301539 -860.911109525576 -0.000139895396 -860.911131567588 -0.000022042012 -860.911135972205 -0.000004404617 -860.911187738344 -0.000051766139 -860.911187242650 0.000000495694 -860.911188090129 -0.000000847479 -860.911188132259 -0.000000042130 -860.911188188143 -0.000000055884 -860.911188189744 -0.000000001601 -860.911188189760 -0.000000000016 -860.911188189821 -0.000000000060 -860.911188189778 0.000000000042 -860.911188190 18 8.565850144696e+02 -4.895300320149e+03 1.732147157075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036419. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.34D+02 9.13D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.26D+02 2.20D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.54D-01 5.50D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.13D-04 1.07D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.11D-08 1.66D-05. 12 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.15D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.41D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.209 1.587 193.840 10.290 -1.245 109.117 425.358 16.760 439.257 24.346 -24.881 188.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2963.100S Sat Nov 4 06:02:44 2017 -18.77083 -18.76824 -14.07355 -10.03003 -10.02960 -9.96031 -9.95521 -9.92864 -9.92841 -9.91434 -9.91411 -9.91397 -9.91352 -9.91312 -9.91301 -9.91253 -9.91155 -9.91086 -9.90839 -9.90575 -0.99231 -0.97400 -0.89214 -0.79940 -0.78291 -0.75784 -0.69986 -0.68429 -0.68074 -0.67186 -0.66145 -0.61222 -0.58557 -0.57465 -0.55232 -0.54956 -0.52794 -0.50838 -0.47314 -0.45806 -0.44674 -0.44530 -0.42735 -0.41684 -0.40778 -0.40321 -0.39587 -0.39478 -0.39107 -0.38223 -0.38039 -0.37575 -0.37098 -0.36401 -0.34777 -0.34020 -0.33222 -0.32763 -0.32378 -0.31717 -0.31374 -0.30758 -0.30221 -0.27246 -0.24449 -0.23235 -0.23143 -0.22895 -0.22062 -0.21844 -0.07994 -0.06186 -0.04563 -0.04357 -0.04227 -0.01516 0.07277 0.07862 0.08299 0.09049 0.09229 0.09786 0.10627 0.11164 0.12117 0.12682 0.12849 0.13215 0.13687 0.14014 0.14931 0.15341 0.15919 0.16321 0.16584 0.16819 0.17660 0.19119 0.20033 0.20558 0.21020 0.21846 0.22354 0.22915 0.23518 0.24490 0.25762 0.26082 0.26863 0.27346 0.27919 0.28683 0.29103 0.29262 0.30065 0.31368 0.32032 0.32701 0.33254 0.33731 0.33846 0.34563 0.35316 0.35547 0.35796 0.36170 0.36515 0.37636 0.38416 0.38873 0.39167 0.39470 0.40028 0.40349 0.40739 0.40861 0.41120 0.41782 0.42980 0.44473 0.45130 0.45554 0.45742 0.46952 0.48369 0.49039 0.49703 0.50231 0.51751 0.52729 0.52967 0.53956 0.57013 0.57462 0.57623 0.60663 0.61855 0.61938 0.62160 0.62289 0.63641 0.65368 0.66844 0.67055 0.68639 0.69947 0.71303 0.74396 0.75485 0.76362 0.78722 0.81875 0.84879 0.85333 0.89082 0.89969 0.90282 0.91290 0.92717 0.93191 0.93855 0.95896 0.96790 0.98028 0.99219 1.00068 1.03715 1.03845 1.04583 1.05376 1.07570 1.11362 1.11751 1.12536 1.13637 1.15811 1.17583 1.21522 1.21868 1.26299 1.29906 1.30602 1.33672 1.39048 1.43082 1.45786 1.49940 1.50394 1.66654 1.74521 22.28360 22.32921 22.43219 22.47799 22.53610 22.55171 22.55459 22.55737 22.60126 22.62621 22.64472 22.65513 22.67009 22.68228 22.72578 22.76530 22.77802 31.49928 41.53155 41.55861 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.203784 -0.186766 -0.311873 0.057168 -0.610448 0.117467 0.409064 -0.717190 0.132756 0.485317 -0.391121 -0.383191 -0.232833 -0.249486 -0.346120 -0.342973 -0.239097 -0.222200 -0.222419 -0.239634 0.260121 0.280131 0.255245 0.224517 0.236529 0.287585 0.239899 0.227934 0.227252 0.268707 0.266401 0.230911 0.230466 0.230225 0.231440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.203784 -0.186766 -0.311873 0.057168 -0.070196 0.117467 0.409064 -0.000899 0.132756 0.485317 -0.103536 -0.143292 -0.004900 -0.022234 -0.077414 -0.076572 -0.008186 0.008266 0.007807 -0.008194 0.00000 -6.33978577e-01 6.35745142e-02 1.84478704e-01 2.63208741e+02 1.58682237e+00 1.93839827e+02 1.02899702e+01 -1.24545538e+00 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