Gaussian 09 GINC-KIMIK2031 CBGUSER 000264847 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:9,7,17,20,13,14,18,19,11,12,15,16,8,10,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s4s5;s6;s5;s7;s3;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s6;s7;s7;s3;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27881.inp" -scrdir="/scratch/" chk=000264847.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 000264847 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 16 16 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 4 5 10 25 6 6 8 21 7 22 9 23 24 11 12 26 27 28 15 16 13 29 14 30 17 31 17 32 18 33 19 34 35 20 36 20 37 38 1.2144 1.2197 1.4901 1.4326 1.0252 1.532 1.558 1.5181 1.1299 1.5376 1.1219 1.5234 1.1109 1.1118 1.4019 1.4029 1.0975 1.0985 1.0969 1.4105 1.4084 1.3981 1.0901 1.3972 1.0891 1.3981 1.0897 1.3989 1.0895 1.3956 1.0861 1.3943 1.0924 1.0891 1.3981 1.0897 1.3994 1.0902 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 1 1 2 3 3 3 6 6 8 4 4 4 5 5 7 6 6 6 9 9 23 5 5 11 7 7 7 26 26 27 3 3 15 8 8 13 8 8 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 10 25 25 2 6 6 6 8 21 8 21 21 5 7 22 7 22 22 9 23 24 23 24 24 11 12 12 26 27 28 27 28 28 15 16 16 13 29 29 14 30 30 17 31 31 17 32 32 18 33 33 19 34 34 14 35 35 20 36 36 20 37 37 19 38 38 118.2429 112.3354 113.4441 125.5468 116.9056 117.5202 107.2821 110.8977 109.9316 111.6525 107.3629 109.6247 108.7643 107.872 107.0093 112.4312 110.223 110.3508 112.2749 110.0814 109.0272 110.2649 109.5095 105.4469 119.1195 121.1967 119.6677 110.973 112.3911 112.0707 106.8914 107.222 106.9822 118.9174 120.797 120.1014 120.0705 120.3039 119.6248 120.0729 120.3271 119.5996 120.171 119.8059 120.023 120.1696 119.8744 119.956 119.4598 120.7016 119.8363 119.4579 120.5564 119.9491 119.8479 120.0923 120.0597 120.62 119.5267 119.8529 120.7015 119.4539 119.8432 119.6565 120.2014 120.141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 25 25 25 5 5 25 25 1 1 1 2 2 2 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 4 4 4 5 5 5 22 22 22 6 6 6 23 23 23 24 24 24 5 5 12 12 5 5 11 11 3 3 16 16 3 3 15 15 8 8 29 29 8 8 30 30 11 11 31 31 12 12 32 32 10 10 33 33 10 10 34 34 15 15 36 36 16 16 37 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 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 6 8 21 6 8 21 15 16 15 16 5 7 22 5 7 22 4 7 22 4 7 22 4 7 22 11 12 11 12 11 12 9 23 24 9 23 24 9 23 24 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 18 33 18 33 19 34 19 34 17 31 17 31 17 32 17 32 14 35 14 35 13 35 13 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 131.9049 -105.9259 15.4646 -92.9462 29.2231 150.6136 141.5462 -43.381 6.8668 -178.0604 132.9896 -104.8039 13.9309 -48.8086 73.398 -167.8673 -65.6799 174.9207 51.3461 172.6224 53.2231 -70.3516 52.4413 -66.958 169.4674 112.4341 -66.1034 -127.981 53.4815 -9.1366 172.3259 68.8241 -54.4243 -169.6413 -171.2578 65.4939 -49.7232 -47.7545 -171.0028 73.7801 -179.6323 -59.9973 60.5278 -56.487 63.148 -176.3269 59.1094 178.7444 -60.7305 -178.7375 0.9342 -0.1772 179.4945 178.7155 -1.5089 0.1859 179.9615 174.8812 -4.5751 -0.2268 -179.683 -175.0821 2.7143 -0.0674 177.729 0.0605 179.9175 -179.6134 0.2436 -0.0779 179.9501 -179.8551 0.1729 0.0483 179.9576 -179.8084 0.101 -0.0396 -179.9489 179.9324 0.023 0.5817 -179.6202 -179.9573 -0.1591 0.0118 179.5799 -177.7983 1.7698 -0.6381 179.7477 179.5644 -0.0498 0.3378 179.9522 -179.2286 0.3858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 11013 LenP2D= 35512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.07D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00252 0.00314 0.00379 0.00513 0.00549 0.00913 0.01382 0.01489 0.01839 0.02003 0.02051 0.02068 0.02086 0.02093 0.02101 0.02104 0.02107 0.02109 0.02112 0.02114 0.02118 0.02122 0.02131 0.02137 0.02250 0.03470 0.04054 0.04616 0.04751 0.04866 0.05374 0.05498 0.05639 0.06129 0.06282 0.06592 0.08543 0.12263 0.14799 0.15735 0.15958 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16014 0.16063 0.16087 0.17321 0.17645 0.19566 0.19620 0.21969 0.21991 0.22000 0.22005 0.22212 0.23132 0.23370 0.23593 0.24961 0.24996 0.26030 0.27256 0.28600 0.29198 0.30093 0.30830 0.30969 0.31464 0.32368 0.32556 0.32956 0.33889 0.33997 0.34048 0.34179 0.34789 0.34800 0.34850 0.34863 0.34894 0.34941 0.34961 0.35226 0.35249 0.35345 0.40490 0.41440 0.41650 0.41824 0.43326 0.43928 0.45204 0.45352 0.45794 0.45871 0.45901 0.46276 0.46707 0.50093 0.66813 0.96210 RFO step: Lambda=-2.99605088D-08. 1 2 0.00091629 0.00000044 0.00000047 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.42417 2.43522 2.79581 2.67597 1.93461 2.90286 2.94504 2.89827 2.08521 2.92074 2.08557 2.91560 2.09187 2.08843 2.67775 2.68455 2.08675 2.08732 2.08940 2.69259 2.69095 2.67004 2.07236 2.66816 2.07475 2.67142 2.07029 2.67324 2.07063 2.66326 2.07484 2.66583 2.06841 2.07011 2.67381 2.07147 2.67262 2.07153 2.06899 2.16265 1.99167 1.99910 2.17836 2.06034 2.04402 1.93791 1.93771 1.88004 1.93996 1.86864 1.89677 1.88727 1.89175 1.81035 1.98574 1.94087 1.93804 1.98380 1.89368 1.86781 1.92533 1.91827 1.87077 2.09526 2.11456 2.07213 1.92445 1.95224 1.94275 1.87832 1.88245 1.88089 2.07676 2.13394 2.07173 2.10731 2.08447 2.09138 2.10566 2.10129 2.07623 2.09679 2.09143 2.09497 2.09735 2.09200 2.09383 2.10533 2.08568 2.09216 2.09518 2.10112 2.08561 2.08713 2.09841 2.09765 2.10509 2.08216 2.09588 2.11480 2.07573 2.09243 2.07400 2.10429 2.10486 2.23588 -1.87976 0.19504 -1.46202 0.70552 2.78032 2.60143 -0.58238 0.01824 3.11762 2.16739 -1.95554 0.10532 -1.00524 1.15501 -3.06731 -0.95611 -3.05861 1.02058 -3.12237 1.05831 -1.14568 1.09170 -1.01080 3.06839 1.86410 -1.22336 -2.25271 0.94302 -0.20060 2.99512 1.05677 -1.09197 -3.10534 -3.12644 1.00802 -1.00536 -0.92095 -3.06969 1.20013 3.07942 -1.11430 0.99095 -1.07245 1.01700 3.12225 0.98671 3.07616 -1.10177 -3.08863 0.04537 0.00014 3.13414 3.08694 -0.05570 -0.00122 3.13933 3.10483 -0.04144 0.00393 3.14085 -3.11832 -0.03137 -0.01882 3.06813 0.00022 3.14033 -3.13375 0.00636 0.00195 3.14080 -3.13862 0.00023 0.00049 3.14121 -3.13961 0.00111 -0.00157 3.14089 -3.14041 0.00205 0.01363 -3.13904 -3.12328 0.00724 0.01660 3.13534 -3.07084 0.04791 -0.01602 3.13481 3.13673 0.00438 0.00093 3.13328 -3.11760 0.01475 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00021 0.00014 0.00028 -0.00002 -0.00009 0.00005 0.00021 0.00014 0.00027 0.00050 0.00028 0.00068 0.00046 0.00051 0.00029 0.00020 0.00025 0.00021 0.00020 0.00025 0.00021 0.00013 0.00018 0.00014 0.00083 0.00080 0.00082 0.00076 0.00073 0.00075 0.00079 0.00076 0.00078 -0.00020 -0.00020 0.00001 0.00001 0.00021 0.00021 -0.00001 -0.00001 0.00004 0.00011 -0.00006 0.00002 -0.00006 0.00000 0.00004 0.00009 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00007 -0.00001 -0.00003 -0.00007 -0.00009 -0.00001 -0.00006 0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00007 0.00002 0.00007 0.00016 0.00004 0.00001 0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00006 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00013 0.00004 0.00004 -0.00007 0.00007 0.00008 0.00001 -0.00016 0.00011 -0.00011 0.00004 0.00009 0.00006 -0.00009 -0.00002 -0.00005 0.00004 -0.00007 0.00006 0.00000 -0.00007 0.00004 0.00009 -0.00009 0.00002 0.00001 0.00004 -0.00002 -0.00005 -0.00001 0.00004 -0.00010 0.00012 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00011 -0.00010 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00013 -0.00023 -0.00032 -0.00054 -0.00064 -0.00072 0.00065 0.00068 0.00104 0.00107 0.00042 0.00038 0.00040 0.00060 0.00057 0.00058 0.00008 0.00000 0.00016 0.00004 -0.00004 0.00012 0.00020 0.00012 0.00028 0.00093 0.00056 0.00096 0.00060 0.00094 0.00057 0.00054 0.00056 0.00052 0.00059 0.00061 0.00057 0.00045 0.00047 0.00043 0.00130 0.00126 0.00132 0.00123 0.00120 0.00126 0.00125 0.00121 0.00127 -0.00028 -0.00031 0.00007 0.00004 0.00030 0.00028 -0.00006 -0.00008 0.00006 0.00014 0.00003 0.00011 -0.00003 0.00003 0.00000 0.00005 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00004 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00012 -0.00010 -0.00003 -0.00002 -0.00009 -0.00007 0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00006 0.00001 0.00005 2.42419 2.43529 2.79598 2.67601 1.93462 2.90291 2.94505 2.89828 2.08519 2.92074 2.08554 2.91561 2.09186 2.08844 2.67774 2.68456 2.08677 2.08733 2.08940 2.69265 2.69091 2.67007 2.07236 2.66816 2.07476 2.67143 2.07029 2.67327 2.07063 2.66325 2.07484 2.66589 2.06841 2.07011 2.67384 2.07147 2.67261 2.07154 2.06900 2.16265 1.99162 1.99897 2.17840 2.06038 2.04395 1.93799 1.93779 1.88005 1.93980 1.86876 1.89665 1.88731 1.89184 1.81040 1.98565 1.94085 1.93799 1.98383 1.89361 1.86787 1.92534 1.91820 1.87081 2.09535 2.11447 2.07214 1.92445 1.95228 1.94272 1.87826 1.88244 1.88092 2.07667 2.13406 2.07171 2.10731 2.08448 2.09137 2.10565 2.10132 2.07622 2.09678 2.09143 2.09498 2.09736 2.09199 2.09383 2.10536 2.08567 2.09214 2.09517 2.10123 2.08550 2.08712 2.09841 2.09765 2.10508 2.08218 2.09587 2.11483 2.07571 2.09243 2.07399 2.10429 2.10487 2.23575 -1.87999 0.19472 -1.46256 0.70489 2.77960 2.60208 -0.58170 0.01927 3.11869 2.16781 -1.95516 0.10571 -1.00464 1.15558 -3.06673 -0.95603 -3.05861 1.02074 -3.12233 1.05827 -1.14557 1.09190 -1.01068 3.06867 1.86503 -1.22279 -2.25174 0.94362 -0.19967 2.99570 1.05731 -1.09140 -3.10482 -3.12584 1.00863 -1.00479 -0.92050 -3.06922 1.20055 3.08072 -1.11304 0.99227 -1.07122 1.01820 3.12351 0.98795 3.07738 -1.10050 -3.08891 0.04506 0.00021 3.13418 3.08723 -0.05542 -0.00129 3.13925 3.10489 -0.04129 0.00396 3.14096 -3.11834 -0.03134 -0.01882 3.06819 0.00018 3.14029 -3.13376 0.00634 0.00197 3.14080 -3.13858 0.00025 0.00048 3.14123 -3.13961 0.00113 -0.00156 3.14088 -3.14038 0.00206 0.01359 -3.13906 -3.12340 0.00714 0.01657 3.13533 -3.07093 0.04783 -0.01601 3.13479 3.13673 0.00433 0.00095 3.13334 -3.11759 0.01480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.004903 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.335768e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 4 4 5 10 25 6 6 8 21 7 22 9 23 24 11 12 26 27 28 15 16 13 29 14 30 17 31 17 32 18 33 19 34 35 20 36 20 37 38 1.2828 1.2887 1.4795 1.4161 1.0238 1.5361 1.5584 1.5337 1.1034 1.5456 1.1036 1.5429 1.107 1.1051 1.417 1.4206 1.1043 1.1046 1.1057 1.4249 1.424 1.4129 1.0966 1.4119 1.0979 1.4137 1.0955 1.4146 1.0957 1.4093 1.098 1.4107 1.0946 1.0955 1.4149 1.0962 1.4143 1.0962 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 1 1 2 3 3 3 6 6 8 4 4 4 5 5 7 6 6 6 9 9 23 5 5 11 7 7 7 26 26 27 3 3 15 8 8 13 8 8 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 10 25 25 2 6 6 6 8 21 8 21 21 5 7 22 7 22 22 9 23 24 23 24 24 11 12 12 26 27 28 27 28 28 15 16 16 13 29 29 14 30 30 17 31 31 17 32 32 18 33 33 19 34 34 14 35 35 20 36 36 20 37 37 19 38 38 123.9109 114.1142 114.5398 124.8111 118.0488 117.1137 111.0341 111.0227 107.7183 111.1517 107.0653 108.6768 108.1326 108.3893 103.7252 113.7748 111.2035 111.0415 113.6632 108.4999 107.0176 110.3135 109.9089 107.187 120.0496 121.1552 118.7242 110.2627 111.8549 111.3111 107.6196 107.8564 107.7668 118.9898 122.2659 118.7012 120.7401 119.4311 119.8274 120.6457 120.3951 118.9593 120.137 119.8299 120.033 120.1694 119.8628 119.9677 120.6267 119.5008 119.872 120.0451 120.3851 119.4964 119.5835 120.2301 120.1864 120.613 119.299 120.0849 121.169 118.9306 119.8875 118.8316 120.5668 120.5994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 25 25 25 5 5 25 25 1 1 1 2 2 2 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 4 4 4 5 5 5 22 22 22 6 6 6 23 23 23 24 24 24 5 5 12 12 5 5 11 11 3 3 16 16 3 3 15 15 8 8 29 29 8 8 30 30 11 11 31 31 12 12 32 32 10 10 33 33 10 10 34 34 15 15 36 36 16 16 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 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 6 8 21 6 8 21 15 16 15 16 5 7 22 5 7 22 4 7 22 4 7 22 4 7 22 11 12 11 12 11 12 9 23 24 9 23 24 9 23 24 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 18 33 18 33 19 34 19 34 17 31 17 31 17 32 17 32 14 35 14 35 13 35 13 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 128.1067 -107.7022 11.175 -83.7676 40.4234 159.3006 149.0507 -33.3679 1.0451 178.6265 124.1824 -112.0444 6.0344 -57.596 66.1772 -175.7441 -54.7809 -175.2453 58.4749 -178.8986 60.6369 -65.6429 62.55 -57.9144 175.8058 106.8052 -70.0931 -129.0705 54.0311 -11.4938 171.6079 60.5484 -62.565 -177.9228 -179.1315 57.755 -57.6027 -52.7667 -175.8801 68.7622 176.438 -63.8449 56.777 -61.4471 58.27 178.8919 56.5341 176.2512 -63.1269 -176.9652 2.5996 0.0081 179.5729 176.8684 -3.1911 -0.0702 179.8704 177.8935 -2.3743 0.225 179.9572 -178.6664 -1.7972 -1.0783 175.7909 0.0126 179.9275 -179.5505 0.3644 0.1118 179.9545 -179.8296 0.0131 0.0281 179.9783 -179.8866 0.0636 -0.0898 179.9599 -179.9324 0.1174 0.7807 -179.8538 -178.9505 0.4149 0.9509 179.6419 -175.9462 2.7448 -0.9179 179.6114 179.7216 0.2509 0.0532 179.5237 -178.6254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 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2.188984 4.990097 3.902044 4.291901 5.027567 5.335945 6.374577 4.848376 5.652445 7.391357 6.129635 7.300227 2.553316 3.094877 0.000000 4.310880 3.972366 4.172084 3.443834 2.787880 2.147093 1.105150 2.676903 2.182444 5.334443 3.338790 3.033931 4.140634 3.898781 6.553020 5.632792 4.382512 7.762314 7.003809 7.970266 3.094177 2.553553 1.780371 0.000000 3.902341 4.186838 1.023752 3.509072 2.115313 2.954868 4.371151 2.622650 5.474971 2.063368 3.734533 2.848253 4.709688 4.040796 2.551418 3.365516 4.839087 3.956376 4.518358 4.770188 2.967198 2.843790 4.822902 4.499972 0.000000 4.533390 4.440739 6.013323 4.029844 4.781172 3.533376 2.186303 5.110511 1.104259 7.106826 5.777098 5.367336 6.573942 6.216775 8.414831 7.165237 6.774992 9.560779 8.488815 9.608019 4.914172 3.808432 2.541068 2.502641 6.419242 0.000000 3.004387 3.179628 5.283363 2.730954 4.347509 2.898797 2.206648 5.169701 1.104560 6.266788 6.069333 5.545267 7.125478 6.684055 7.561566 6.266499 7.399620 8.640071 7.543205 8.647884 4.488308 3.192457 2.545015 3.112451 5.762139 1.782653 0.000000 3.514217 4.270697 5.248113 3.386637 4.293895 2.836652 2.200657 4.682255 1.105662 6.494635 5.713961 4.609278 6.527122 5.584530 7.657636 6.851004 6.474487 8.906577 8.229567 9.174268 4.791548 2.604322 3.114673 2.561315 5.436145 1.786234 1.785461 0.000000 6.131002 4.879371 3.659042 4.967110 2.749684 3.970706 4.082911 2.176620 5.612408 4.000462 1.096646 3.436006 2.177240 3.918065 4.951890 4.093099 3.441642 5.794312 5.070636 5.852618 2.346339 4.689582 3.798561 3.730848 4.160162 5.975893 6.178034 6.131127 0.000000 4.574346 5.188561 3.152395 4.204730 2.794269 2.890481 3.644910 2.191299 4.517499 4.496908 3.443066 1.097909 3.919898 2.167970 5.129833 5.549903 3.437200 6.525644 6.855285 7.289237 3.841017 2.301557 4.492327 3.236319 2.650882 5.252510 5.233971 4.159446 4.352459 0.000000 8.143753 7.225614 5.532746 7.089812 4.731776 5.805827 5.725477 3.448998 7.114112 6.005148 2.176361 3.917659 1.095550 3.438618 6.609947 6.382749 2.179204 7.461722 7.247614 7.756909 4.699354 6.220894 5.674525 4.950541 5.648925 7.286001 7.925098 7.427964 2.503347 5.015447 0.000000 7.037284 7.427273 5.199558 6.568522 4.747929 5.120068 5.417024 3.451179 6.283370 6.333354 3.917162 2.175967 3.438191 1.095728 6.730635 7.388357 2.179515 8.028637 8.577173 8.876434 5.587247 4.684243 6.154586 4.587252 4.639398 6.704267 7.208548 5.904821 5.013788 2.489135 4.345879 0.000000 5.593483 5.657025 2.667275 5.305287 4.047238 5.120259 6.538247 4.477459 7.691234 2.185520 5.128605 4.793730 5.949347 5.661212 1.097956 3.446693 6.190150 2.175576 3.912737 3.445642 4.491526 5.116361 6.794634 6.699823 2.324158 8.642562 7.853336 7.712138 5.321672 4.750547 6.668690 6.209534 0.000000 4.170574 2.469156 2.745489 3.198052 2.840232 3.608996 4.432083 4.104412 5.600221 2.191468 4.432570 5.330575 5.811866 6.522311 3.448626 1.094555 6.729974 3.919860 2.169940 3.444275 2.113452 4.476407 3.990444 5.028898 3.749626 6.344651 5.457048 6.223869 3.879514 5.553680 6.332050 7.463067 4.360105 0.000000 8.511302 8.249093 6.126168 7.723115 5.474903 6.248494 6.263508 3.942429 7.398121 6.944057 3.443165 3.442969 2.181236 2.181635 7.360230 7.731966 1.095453 8.439219 8.751656 9.086315 5.919892 6.227133 6.636970 5.306545 5.839371 7.604851 8.358215 7.343935 4.347215 4.339519 2.513510 2.512759 7.047316 7.781791 0.000000 7.260664 6.892963 4.613988 6.932233 5.910434 7.067353 8.416815 6.486069 9.614631 3.449498 6.803136 7.074931 7.635511 7.877283 2.167913 3.923054 8.139301 1.096173 3.433459 2.181414 5.964105 7.281521 8.422981 8.690689 4.642764 10.542400 9.621533 9.800941 6.661760 7.164882 8.107934 8.512111 2.492632 5.015829 8.936867 0.000000 6.260273 4.671143 4.647999 5.507513 5.139254 6.058679 6.899718 6.197892 8.042033 3.442169 6.243350 7.416050 7.470470 8.474861 3.910915 2.165156 8.503544 3.432181 1.096208 2.178754 4.432405 6.845569 6.368571 7.457989 5.483542 8.755243 7.802562 8.681105 5.521624 7.698471 7.767710 9.425954 5.008860 2.480346 9.469430 4.344984 0.000000 7.559949 6.539022 5.365880 7.039370 6.342186 7.455174 8.583506 7.176678 9.783556 3.950671 7.265001 8.147742 8.285119 9.068472 3.446666 3.452460 9.135078 2.185483 2.185263 1.094865 5.960220 7.988193 8.275734 9.015808 5.846038 10.613639 9.628593 10.226376 6.750381 8.371380 8.586884 9.897183 4.350673 4.345723 10.002869 2.521208 2.517902 0.000000 0.3763576 0.2698689 0.1811496 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= 231 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10966 LenP2D= 35254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.63D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.750566471716 -878.545898341142 0.204668130573 -876.799570931207 1.746327409935 -879.030700108119 -2.231129176911 -879.003149106465 0.027551001654 -879.004926078182 -0.001776971717 -879.194216462397 -0.189290384215 -879.201726404890 -0.007509942493 -879.203390338481 -0.001663933590 -879.203537136685 -0.000146798204 -879.203561142531 -0.000024005846 -879.203570664478 -0.000009521947 -879.203573330578 -0.000002666100 -879.203616913911 -0.000043583334 -879.203617148618 -0.000000234707 -879.203617261379 -0.000000112761 -879.203617408655 -0.000000147275 -879.203617455200 -0.000000046546 -879.203617459343 -0.000000004143 -879.203617459464 -0.000000000121 -879.203617459460 0.000000000004 -879.203617459441 0.000000000020 -879.203617459 22 8.758272641791e+02 -5.092345793909e+03 1.815020637829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32045926e-01 -2.00343646e+00 -4.68687307e-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 37 38 8 8 7 7 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 1 1 1 -0.021987376 0.074410870 -0.058842776 0.034362548 0.004918892 0.086998566 0.010011027 -0.003792346 0.014235896 -0.012609296 -0.068681062 -0.031933566 -0.003450945 0.012188137 0.002259169 -0.001993146 -0.020523694 -0.003666008 -0.003115212 -0.006449805 0.005147165 0.003477460 0.011482325 0.008527843 -0.008194962 0.004314983 0.001861417 -0.014744363 -0.000747400 -0.015114001 0.002206667 -0.001022997 0.005478648 -0.001031218 0.003005899 -0.005224227 0.002756112 -0.007528142 0.007721729 -0.003526076 -0.001612195 -0.010364824 -0.000662801 0.000733111 -0.000584195 -0.007399376 0.001160526 0.004952173 -0.001961454 -0.010940169 -0.002129876 0.008663942 -0.002561522 -0.006086103 0.001574058 0.002144657 0.009357403 0.010234194 0.002898816 0.004882561 -0.002224454 -0.001286372 -0.016622466 0.002879495 0.003383759 0.011949463 0.002042133 0.001177325 -0.002083478 0.002107523 0.004923259 -0.001261022 0.000506540 0.000344721 -0.001112482 -0.003725639 -0.002134628 0.002504988 0.000811616 0.004233115 0.001073970 0.000126337 -0.001266731 -0.005860965 0.001303278 0.002294464 0.003253912 -0.001672254 0.003570822 -0.004141113 0.000770028 -0.003053585 0.002627208 -0.001677538 -0.001239995 -0.003769670 -0.002037165 -0.003269412 -0.006481241 -0.000184335 0.001292977 0.000100786 -0.000823567 -0.004231899 -0.000921305 0.003649757 -0.001205372 -0.002279391 0.000070774 0.001768004 0.003479711 0.005467687 0.001300662 0.002066098 0.086998566 0.015555873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.223147428569 -879.223169626028 -0.000022197459 -879.223169316691 0.000000309336 -879.223169568762 -0.000000252071 -879.223169722714 -0.000000153952 -879.223169808592 -0.000000085878 -879.223169809341 -0.000000000749 -879.223169809415 -0.000000000075 -879.223169809403 0.000000000012 -879.223169809 9 8.748373677761e+02 -5.051881982893e+03 1.795467894958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13277 0.85881 0.99252 0.93493 1.04860 1.15825 1.07709 0.36495 0.32745 0.30240 1.13275 0.85882 0.98849 0.94084 1.02262 1.34736 0.92025 0.34576 0.45110 0.21837 1.15914 0.83112 0.81287 0.77789 0.95473 1.19084 0.95762 0.13306 0.45290 0.15336 1.15975 0.83050 0.90551 0.61262 0.94514 1.00616 0.93435 0.27214 0.15100 0.02993 1.17432 0.81393 0.72225 0.70490 0.81264 0.86781 0.92528 0.03288 0.06669 0.21623 1.17447 0.81386 0.74399 0.58935 0.89655 0.72262 0.94398 0.02284 0.01503 0.17353 1.17426 0.81424 0.72365 0.63249 0.84702 0.91759 0.90441 0.05692 0.15036 0.14958 1.17440 0.81393 0.75297 0.40327 0.78982 0.89381 0.89855 0.14757 -0.16044 -0.23662 1.17423 0.81436 0.72297 0.69713 0.87940 0.90929 0.92209 0.15764 0.19969 0.21586 1.17443 0.81409 0.76903 0.30572 0.84541 0.80481 0.91159 -0.12290 0.14737 -0.11868 1.17439 0.81403 0.75310 0.56308 0.77948 0.91869 0.91341 0.23282 0.06903 0.21379 1.17436 0.81403 0.74854 0.55543 0.78874 0.92799 0.90294 0.23611 0.11126 0.13987 1.17442 0.81413 0.75612 0.52813 0.76882 0.92727 0.90658 0.21379 0.06788 0.06532 1.17442 0.81412 0.75519 0.53299 0.77340 0.91394 0.91617 0.22975 -0.01394 0.14297 1.17433 0.81414 0.74594 0.54524 0.90390 0.81906 0.90634 0.08101 0.25879 0.19424 1.17432 0.81413 0.74910 0.52363 0.93820 0.80504 0.89036 0.12402 0.23105 0.11147 1.17442 0.81416 0.75574 0.54026 0.77152 0.93849 0.89136 0.21275 0.13096 0.01083 1.17443 0.81416 0.75741 0.51073 0.92481 0.77091 0.90395 0.08359 0.21258 0.04355 1.17443 0.81412 0.75581 0.52822 0.91185 0.77181 0.91566 -0.03599 0.23588 0.15305 1.17438 0.81422 0.75102 0.52502 0.92645 0.79669 0.89078 0.12319 0.23287 0.03387 0.51241 0.23617 0.51371 0.23334 0.50981 0.26453 0.50990 0.25834 0.50088 0.21196 0.50993 0.26592 0.50962 0.25506 0.50978 0.27408 0.51518 0.24500 0.51681 0.25252 0.51539 0.25285 0.51565 0.25422 0.51577 0.27045 0.51396 0.23265 0.51521 0.25042 0.51653 0.26283 0.51652 0.26210 0.51605 0.25835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N 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 H H H -0.197777 -0.226369 -0.423536 0.152897 -0.336935 -0.096218 -0.370515 0.522729 -0.692655 0.469129 -0.431816 -0.399272 -0.222461 -0.239014 -0.443011 -0.361323 -0.240491 -0.196121 -0.224854 -0.268501 0.251422 0.252948 0.225665 0.231766 0.287164 0.224156 0.235320 0.216139 0.239822 0.230670 0.231764 0.230128 0.213779 0.253385 0.234376 0.220631 0.221378 0.225601 0.00000 -7.77434320e-01 -2.06264802e+00 -3.75679572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9760 -5.2427 -0.9549 5.6835 -111.9700 -128.2080 -109.8662 4.4926 0.6189 2.7521 4.7114 -11.5266 6.8152 4.4926 0.6189 2.7521 23.1769 -111.7571 -20.6355 -0.6192 15.4884 -5.7731 8.7525 -13.4650 0.0161 -3.0839 -3992.2981 -3136.6259 -771.3255 -310.5775 -194.9777 -230.6873 -244.2428 -133.2909 -242.5270 -1326.5543 -799.0634 -657.5135 -30.3260 -15.3253 -56.3166 0 -879.2231698 6.025E-9 1.087E-5 3.5028444,-8.5697772,5.0669328,3.3401455,0.460123,2.0461539 C01 [X(C16H18N2O2)] -0.7774343 -2.062648 -0.3756796 @ 0.000001690 0.000010856 -0.000014256 0.000022678 -0.000014158 0.000034534 0.000018563 0.000018674 -0.000017194 -0.000016054 0.000012749 -0.000023076 -0.000015845 0.000003038 0.000015179 -0.000013906 0.000021616 0.000001762 0.000012319 -0.000025179 -0.000006423 0.000010675 -0.000014615 0.000015281 0.000007059 -0.000009973 -0.000006516 -0.000018753 0.000009272 0.000020335 -0.000007506 0.000019957 0.000005104 -0.000004213 0.000014876 -0.000004442 -0.000001371 -0.000016206 -0.000000983 -0.000002630 0.000007294 -0.000009834 0.000013794 -0.000002912 -0.000009191 -0.000027423 -0.000012698 -0.000025371 0.000002857 -0.000012105 0.000000457 0.000001080 -0.000004983 -0.000015161 0.000017547 0.000001924 0.000012072 0.000003777 0.000009725 0.000014807 0.000002806 -0.000011394 -0.000008421 -0.000006885 -0.000007239 0.000013278 -0.000003645 -0.000000391 -0.000003655 -0.000004357 -0.000002475 -0.000007387 0.000006569 -0.000003080 0.000004864 -0.000006677 0.000005205 0.000009874 -0.000002553 0.000005797 0.000004413 -0.000006761 -0.000007866 0.000000420 0.000003210 -0.000004801 -0.000000437 0.000000558 0.000003683 -0.000006808 0.000002705 -0.000002756 -0.000002761 -0.000000642 0.000001840 -0.000005232 -0.000000776 0.000005354 -0.000001178 0.000006824 0.000000439 0.000014083 -0.000000090 -0.000000896 -0.000005324 0.000003118 0.000002560 0.000001219 -0.000000825 0.000000421 0.000002557 0.000003086 -0.000001556 0.000003412 252.18339999999984 AuxInfo=1/0/N:9,7,17,20,13,14,18,19,11,12,15,16,8,10,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s4s5;s6;s5;s7;s3;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s6;s7;s7;s3;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264847 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:9,7,17,20,13,14,18,19,11,12,15,16,8,10,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s4s5;s6;s5;s7;s3;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s6;s7;s7;s3;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28699.inp" -scrdir="/scratch/" chk=000264847-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 000264847 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 16 16 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000053 0.103787 0.028121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.570625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.3535451589 236 552 236 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:9,7,17,20,13,14,18,19,11,12,15,16,8,10,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s4s5;s6;s5;s7;s3;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s6;s7;s7;s3;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278972 0.000000 3.521881 3.329294 0.000000 1.282816 1.288664 2.881858 0.000000 3.499514 2.914195 1.479481 2.505699 0.000000 2.420437 2.413449 2.504546 1.536127 1.558445 0.000000 3.402944 2.987524 3.893375 2.499305 2.599943 1.545589 0.000000 4.788228 4.361981 2.483766 3.880758 1.533696 2.550669 3.089086 0.000000 3.463017 3.617214 5.088884 3.019216 3.982817 2.585244 1.542870 4.505977 0.000000 4.320506 3.706263 1.416062 3.681180 2.555730 3.689086 4.981969 3.521998 6.209727 0.000000 5.990032 5.133091 3.476513 4.939131 2.556682 3.706153 3.887280 1.417002 5.375737 4.123118 0.000000 5.142689 5.292653 3.174658 4.516460 2.573856 3.086970 3.630996 1.420599 4.759294 4.390419 2.441488 0.000000 7.218554 6.510598 4.669136 6.233007 3.861203 4.886003 4.921856 2.459877 6.301933 5.320495 1.412926 2.822119 0.000000 6.530889 6.636455 4.447297 5.902509 3.871576 4.433496 4.721643 2.460987 5.784434 5.528993 2.821441 1.411930 2.444202 0.000000 5.356580 5.045321 2.447696 4.930356 3.779226 4.920274 6.285531 4.448234 7.486561 1.424859 4.980533 5.070484 5.966821 6.040585 0.000000 4.585501 3.309803 2.487155 3.780912 3.081879 4.091491 5.138490 4.214639 6.353506 1.423988 4.554958 5.341224 5.854358 6.484327 2.450871 0.000000 7.454180 7.162923 5.069291 6.643688 4.379572 5.184932 5.278484 2.846976 6.484271 5.928770 2.449579 2.449948 1.413656 1.414618 6.442127 6.707423 0.000000 6.389837 5.850552 3.743157 5.964458 4.976836 6.134192 7.442111 5.676871 8.652562 2.462209 6.006637 6.404078 6.965974 7.310244 1.409336 2.826930 7.567602 0.000000 5.769800 4.454875 3.765506 5.065613 4.468535 5.495403 6.506784 5.488685 7.700491 2.455476 5.648787 6.612825 6.857447 7.670590 2.814817 1.410697 7.782211 2.435617 0.000000 6.585242 5.621278 4.271079 6.037835 5.269041 6.389566 7.551088 6.127269 8.761370 2.855808 6.304006 7.085292 7.371512 8.049100 2.453397 2.460794 8.181401 1.414919 1.414291 0.000000 3.907034 2.609098 2.097650 2.719432 1.103447 2.157697 2.793755 2.157243 4.236614 2.617244 2.612789 3.458330 4.023244 4.617068 3.970436 2.610083 4.845797 4.945707 3.937668 4.945401 0.000000 2.404739 3.256926 2.770019 2.093366 2.211540 1.103635 2.198123 2.862851 2.802799 4.109153 4.203074 2.873072 5.206447 4.204661 5.138103 4.787001 5.211592 6.448730 6.175166 6.905217 3.088892 0.000000 3.843154 2.711511 4.149963 2.736423 2.813292 2.167945 1.106969 3.425315 2.188983 4.990098 3.902044 4.291901 5.027568 5.335946 6.374577 4.848376 5.652446 7.391357 6.129636 7.300228 2.553316 3.094878 0.000000 4.310879 3.972366 4.172083 3.443833 2.787879 2.147093 1.105149 2.676902 2.182444 5.334443 3.338789 3.033930 4.140634 3.898782 6.553019 5.632791 4.382512 7.762314 7.003809 7.970265 3.094177 2.553552 1.780371 0.000000 3.902341 4.186838 1.023751 3.509073 2.115313 2.954867 4.371151 2.622650 5.474970 2.063368 3.734532 2.848253 4.709688 4.040796 2.551418 3.365517 4.839086 3.956377 4.518358 4.770188 2.967198 2.843790 4.822903 4.499971 0.000000 4.533390 4.440740 6.013323 4.029844 4.781172 3.533376 2.186303 5.110510 1.104259 7.106826 5.777098 5.367336 6.573942 6.216775 8.414831 7.165237 6.774991 9.560780 8.488815 9.608019 4.914172 3.808433 2.541067 2.502640 6.419242 0.000000 3.004386 3.179628 5.283363 2.730954 4.347508 2.898797 2.206649 5.169701 1.104561 6.266788 6.069332 5.545267 7.125479 6.684056 7.561566 6.266499 7.399620 8.640071 7.543205 8.647884 4.488308 3.192458 2.545015 3.112452 5.762139 1.782653 0.000000 3.514216 4.270698 5.248113 3.386637 4.293894 2.836652 2.200657 4.682255 1.105662 6.494635 5.713961 4.609278 6.527123 5.584530 7.657636 6.851004 6.474487 8.906577 8.229567 9.174267 4.791548 2.604322 3.114672 2.561315 5.436145 1.786235 1.785461 0.000000 6.131001 4.879371 3.659041 4.967110 2.749684 3.970706 4.082911 2.176620 5.612407 4.000462 1.096646 3.436005 2.177240 3.918065 4.951889 4.093099 3.441642 5.794313 5.070636 5.852618 2.346339 4.689582 3.798561 3.730848 4.160161 5.975893 6.178034 6.131127 0.000000 4.574346 5.188562 3.152394 4.204731 2.794269 2.890481 3.644910 2.191299 4.517499 4.496908 3.443066 1.097910 3.919898 2.167971 5.129834 5.549903 3.437200 6.525644 6.855286 7.289237 3.841018 2.301557 4.492328 3.236319 2.650882 5.252510 5.233971 4.159446 4.352459 0.000000 8.143753 7.225614 5.532746 7.089813 4.731777 5.805827 5.725476 3.448998 7.114111 6.005149 2.176362 3.917659 1.095550 3.438619 6.609947 6.382749 2.179204 7.461722 7.247614 7.756910 4.699354 6.220893 5.674525 4.950540 5.648925 7.286000 7.925098 7.427964 2.503347 5.015448 0.000000 7.037284 7.427274 5.199557 6.568523 4.747929 5.120068 5.417023 3.451178 6.283370 6.333355 3.917162 2.175967 3.438191 1.095728 6.730635 7.388357 2.179515 8.028637 8.577173 8.876434 5.587247 4.684243 6.154587 4.587252 4.639398 6.704267 7.208549 5.904821 5.013788 2.489134 4.345880 0.000000 5.593483 5.657025 2.667275 5.305287 4.047238 5.120258 6.538247 4.477459 7.691234 2.185520 5.128605 4.793730 5.949348 5.661213 1.097957 3.446693 6.190150 2.175577 3.912737 3.445642 4.491526 5.116361 6.794635 6.699823 2.324158 8.642562 7.853337 7.712137 5.321672 4.750547 6.668690 6.209534 0.000000 4.170573 2.469156 2.745490 3.198052 2.840232 3.608995 4.432083 4.104412 5.600221 2.191468 4.432570 5.330575 5.811867 6.522312 3.448626 1.094555 6.729973 3.919860 2.169940 3.444274 2.113451 4.476407 3.990444 5.028898 3.749625 6.344651 5.457048 6.223869 3.879514 5.553680 6.332050 7.463067 4.360105 0.000000 8.511302 8.249094 6.126168 7.723115 5.474904 6.248494 6.263508 3.942429 7.398122 6.944058 3.443166 3.442970 2.181236 2.181635 7.360229 7.731967 1.095453 8.439219 8.751657 9.086315 5.919893 6.227133 6.636971 5.306546 5.839371 7.604851 8.358215 7.343936 4.347215 4.339519 2.513511 2.512759 7.047316 7.781791 0.000000 7.260664 6.892963 4.613988 6.932233 5.910435 7.067352 8.416815 6.486069 9.614631 3.449497 6.803136 7.074931 7.635511 7.877284 2.167913 3.923054 8.139301 1.096173 3.433459 2.181414 5.964105 7.281521 8.422981 8.690689 4.642764 10.542399 9.621533 9.800941 6.661759 7.164883 8.107935 8.512111 2.492632 5.015828 8.936867 0.000000 6.260272 4.671142 4.647999 5.507513 5.139254 6.058678 6.899718 6.197893 8.042032 3.442169 6.243350 7.416050 7.470471 8.474862 3.910915 2.165155 8.503544 3.432181 1.096208 2.178754 4.432404 6.845569 6.368571 7.457988 5.483542 8.755242 7.802562 8.681105 5.521624 7.698471 7.767710 9.425954 5.008861 2.480346 9.469431 4.344984 0.000000 7.559949 6.539022 5.365881 7.039370 6.342187 7.455174 8.583506 7.176679 9.783555 3.950671 7.265001 8.147742 8.285120 9.068473 3.446666 3.452460 9.135078 2.185483 2.185264 1.094865 5.960220 7.988193 8.275734 9.015808 5.846038 10.613639 9.628593 10.226376 6.750381 8.371381 8.586884 9.897183 4.350674 4.345723 10.002869 2.521208 2.517902 0.000000 C16H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:9,7,17,20,13,14,18,19,11,12,15,16,8,10,6,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:38O1O1NNCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1s2;s3;s4s5;s6;s5;s7;s3;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s5;s6;s7;s7;s3;s9;s9;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3763576 0.2698689 0.1811495 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10966 LenP2D= 35254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.63D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.762610589992 -878.535574536564 0.227036053428 -876.961707129996 1.573867406568 -879.023885597248 -2.062178467251 -878.900083078674 0.123802518574 -879.099762747486 -0.199679668812 -879.208494635413 -0.108731887927 -879.221008163332 -0.012513527920 -879.223091885117 -0.002083721785 -879.223308149308 -0.000216264191 -879.223330356721 -0.000022207414 -879.223335671868 -0.000005315147 -879.223231896420 0.000103775448 -879.223231409404 0.000000487016 -879.223232239381 -0.000000829977 -879.223231102727 0.000001136655 -879.223232869384 -0.000001766657 -879.223232981621 -0.000000112238 -879.223232982254 -0.000000000633 -879.223232982316 -0.000000000062 -879.223232982367 -0.000000000051 -879.223232982 21 8.748369958594e+02 -5.051881645295e+03 1.795467871294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729693. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.19D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.42D+02 5.84D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 5.86D-01 8.06D-02. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.87D-04 1.05D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.97D-08 1.58D-05. 5 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.08D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.18D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.738 -9.680 179.961 18.962 -2.361 166.971 387.385 -20.860 303.795 75.284 2.491 410.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3485.300S Mon Mar 5 22:28:17 2018 -18.80335 -18.80242 -14.20339 -14.01565 -9.96895 -9.96710 -9.94402 -9.93518 -9.92565 -9.92477 -9.92324 -9.92284 -9.92227 -9.91966 -9.89885 -9.89740 -9.89719 -9.89653 -9.89195 -9.88991 -1.10984 -0.95668 -0.86477 -0.79683 -0.77648 -0.75388 -0.70965 -0.69282 -0.68254 -0.66706 -0.65788 -0.62353 -0.58380 -0.56815 -0.55494 -0.54417 -0.52877 -0.52124 -0.49114 -0.48072 -0.47190 -0.46361 -0.45218 -0.43895 -0.42834 -0.42305 -0.41881 -0.39791 -0.39406 -0.39176 -0.38909 -0.38054 -0.37611 -0.36516 -0.35015 -0.34545 -0.33840 -0.32761 -0.32354 -0.31954 -0.31583 -0.31172 -0.30838 -0.29332 -0.26982 -0.25904 -0.25028 -0.24460 -0.24184 -0.23792 -0.21670 -0.17056 -0.12467 -0.05952 -0.05641 -0.02895 -0.01449 0.04758 0.05739 0.07067 0.07605 0.07825 0.09243 0.09428 0.10214 0.10793 0.11270 0.11845 0.12549 0.12909 0.13943 0.14120 0.14520 0.14667 0.15104 0.15976 0.16512 0.16927 0.17032 0.18073 0.18871 0.19051 0.19744 0.19864 0.20818 0.22306 0.23032 0.23337 0.24197 0.25140 0.25496 0.26179 0.26504 0.26750 0.28330 0.28492 0.28861 0.29229 0.29773 0.30754 0.31883 0.32029 0.32687 0.33286 0.34491 0.34787 0.35351 0.35584 0.35944 0.37102 0.37620 0.38090 0.38565 0.39102 0.39616 0.39947 0.40453 0.40622 0.41716 0.42222 0.42326 0.42836 0.44014 0.44376 0.45839 0.46110 0.47079 0.48440 0.48926 0.49443 0.49904 0.50833 0.52330 0.54994 0.55644 0.56599 0.58310 0.60035 0.60627 0.61174 0.61291 0.61826 0.62407 0.63594 0.64141 0.65677 0.66397 0.67059 0.69394 0.70329 0.72004 0.72867 0.74649 0.76678 0.78447 0.81424 0.84120 0.85500 0.87942 0.88251 0.89807 0.90752 0.91748 0.92789 0.93904 0.95154 0.96380 0.98768 1.01141 1.01680 1.02543 1.04532 1.05946 1.06580 1.07855 1.08847 1.10500 1.13413 1.13766 1.15585 1.17294 1.17969 1.20091 1.20854 1.24615 1.28994 1.29956 1.32709 1.35219 1.38507 1.41428 1.47933 1.50585 1.57583 1.64006 1.74910 22.29085 22.32395 22.49417 22.53311 22.54048 22.55821 22.56605 22.60321 22.62741 22.64024 22.65032 22.66800 22.68121 22.68810 22.76131 22.78334 31.28417 31.55411 41.46803 41.54833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N 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 H H H -0.197793 -0.226309 -0.423355 0.152938 -0.337076 -0.096600 -0.370486 0.522951 -0.692558 0.468888 -0.431707 -0.399497 -0.222534 -0.239006 -0.443169 -0.361161 -0.240520 -0.196100 -0.224738 -0.268558 0.251482 0.253081 0.225692 0.231773 0.287172 0.224129 0.235307 0.216138 0.239790 0.230747 0.231781 0.230126 0.213799 0.253411 0.234390 0.220620 0.221316 0.225632 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 N C C C C C C C C C C C C C C C C -0.197793 -0.226309 -0.136183 0.152938 -0.085593 0.156481 0.086978 0.522951 -0.016984 0.468888 -0.191916 -0.168749 0.009247 -0.008880 -0.229370 -0.107751 -0.006129 0.024520 -0.003422 -0.042925 0.00000 1.66569338e+00 -1.49002148e+00 -7.73535816e-02 2.34737746e+02 -9.68010793e+00 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