Gaussian 09 GINC-KIMIK2077 CBGUSER 000234072 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:16,19,7,5,6,14,15,18,11,17,9,8,13,10,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38O1NN2NCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2;s3s8;s8s9;s1s2s6;s4s8;s9;s10s14;s7;s3;s13s17;s17;s5;s5;s6;s6;s7;s7;s11;s2;s14;s15;s16;s16;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9435.inp" -scrdir="/scratch/" chk=000234072.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234072 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 13 14 14 15 16 16 16 17 17 18 19 19 19 12 9 12 27 10 17 13 37 38 6 7 20 21 12 22 23 16 24 25 10 11 13 11 14 15 26 18 15 28 29 30 31 32 18 19 33 34 35 36 1.2132 1.4333 1.4165 1.021 1.3895 1.3388 1.4049 1.0081 1.0088 1.5349 1.5332 1.1093 1.1095 1.5176 1.1092 1.1096 1.5267 1.1077 1.1078 1.4214 1.4233 1.4494 1.3859 1.4339 1.4368 1.0867 1.3878 1.367 1.0982 1.0933 1.0958 1.0966 1.0965 1.4287 1.4949 1.0839 1.1031 1.0983 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 9 12 10 13 13 37 6 6 6 7 7 20 5 5 5 12 12 22 5 5 5 16 16 24 10 10 11 2 2 11 3 3 8 8 8 9 1 1 2 4 4 8 9 9 15 10 10 14 7 7 7 30 30 31 3 3 18 13 13 17 17 17 17 34 34 35 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 27 27 17 37 38 38 7 20 21 20 21 21 12 22 23 22 23 23 16 24 25 24 25 25 11 13 13 11 14 14 8 15 15 9 26 26 2 6 6 8 18 18 15 28 28 14 29 29 30 31 32 31 32 32 18 19 19 17 33 33 34 35 36 35 36 36 126.5316 115.0234 118.4445 118.4045 117.8022 117.3236 113.4439 111.4901 109.7005 109.6769 110.4404 110.4344 104.8935 110.4804 109.7287 109.7353 110.4091 110.157 106.2421 111.3128 110.0942 110.077 109.6363 109.628 105.9505 119.2394 116.9097 123.8504 117.939 121.4912 120.569 123.0379 117.6033 119.3589 120.2192 118.9144 120.8606 122.2622 124.6996 113.0382 120.3142 120.2304 119.3767 119.9442 119.2814 120.7743 120.6644 117.822 121.5135 111.2433 111.6697 111.6822 107.3912 107.4025 107.2097 122.8123 117.6392 119.5476 119.4516 121.6087 118.9342 111.7679 111.3149 111.1308 107.2503 107.1771 107.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 27 27 9 9 27 27 17 17 10 10 37 37 38 38 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 22 22 23 23 5 5 5 24 24 24 25 25 25 11 11 13 13 10 10 13 13 10 10 11 11 2 2 14 14 2 2 11 11 3 3 8 8 4 4 8 8 9 9 28 28 3 3 19 19 3 3 3 18 18 18 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 9 9 9 9 12 12 12 12 10 10 17 17 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 18 18 18 18 19 19 19 19 19 19 11 14 11 14 1 6 1 6 8 15 18 19 8 18 8 18 12 22 23 12 22 23 12 22 23 16 24 25 16 24 25 16 24 25 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 3 15 3 15 9 26 9 26 4 18 4 18 8 26 8 26 15 28 15 28 14 29 14 29 17 33 17 33 10 29 10 29 13 33 13 33 34 35 36 34 35 36 176.8522 -3.4763 -3.4191 176.2524 -0.3497 179.6523 179.9299 -0.0681 -0.0536 179.9321 -0.7123 179.63 -23.2232 160.0226 -164.3634 18.8824 179.5727 -58.462 57.9187 -57.7686 64.1967 -179.4226 56.9382 178.9035 -64.7158 179.9223 58.1311 -58.3089 57.6889 -64.1023 179.4577 -57.8786 -179.6698 63.8902 -1.1762 178.8218 -122.74 57.2579 120.2284 -59.7737 179.9523 59.9831 -60.0558 -57.991 -177.9602 62.001 57.923 -62.0462 177.9149 -179.2367 0.7778 0.4842 -179.5012 -0.4626 178.6726 179.837 -1.0278 -176.9466 -0.1648 2.7602 179.542 179.4927 0.3746 -0.1819 -179.3001 -179.1495 0.798 0.5134 -179.5391 179.5566 -0.3357 -0.4571 179.6505 176.2463 -2.889 -0.5382 -179.6736 -0.1866 179.7017 179.8667 -0.245 1.0225 -179.819 -179.3261 -0.1676 0.2943 120.1997 -119.3924 -179.375 -59.4695 60.9384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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= 11628 NPrTT= 59109 LenC2= 9390 LenP2D= 29841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.32D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00325 0.00370 0.00413 0.00512 0.00771 0.00884 0.01334 0.01360 0.01477 0.01563 0.01615 0.01699 0.01717 0.01757 0.01772 0.01898 0.01922 0.01980 0.01984 0.02048 0.02102 0.02174 0.02251 0.03479 0.03533 0.03614 0.04189 0.04804 0.04846 0.05417 0.05491 0.05576 0.07278 0.07425 0.08293 0.08332 0.09481 0.12172 0.12200 0.13022 0.15607 0.15992 0.15993 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16038 0.16056 0.16106 0.16247 0.21882 0.21910 0.22297 0.22576 0.23074 0.23488 0.23730 0.24311 0.24732 0.25001 0.25010 0.25028 0.25074 0.25483 0.29000 0.29353 0.29908 0.31070 0.32605 0.32664 0.32675 0.32715 0.32842 0.32849 0.32860 0.33333 0.33686 0.33849 0.33917 0.34068 0.34135 0.34311 0.34447 0.35180 0.35500 0.35635 0.37069 0.38160 0.38592 0.40204 0.40919 0.41910 0.42056 0.44137 0.44256 0.45421 0.46236 0.46600 0.46998 0.47905 0.48571 0.52381 0.55725 0.88324 RFO step: Lambda=-5.68855922D-08. 1 2 0.00059781 0.00000023 0.00000314 0.00000314 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 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.39029 2.69275 2.64605 1.93398 2.62664 2.55752 2.62560 1.91658 1.92015 2.91098 2.91937 2.09068 2.09057 2.90828 2.09851 2.09856 2.91772 2.09727 2.09729 2.73463 2.69426 2.74440 2.65868 2.71208 2.70404 2.07758 2.65963 2.63416 2.06156 2.06781 2.08900 2.09028 2.09029 2.70168 2.86501 2.07220 2.08011 2.09100 2.09121 2.26067 2.00966 2.01286 2.04792 2.12975 2.09511 2.05833 1.96061 1.90672 1.90638 1.91942 1.91961 1.84762 1.97035 1.91459 1.91417 1.90318 1.90230 1.85566 1.96397 1.91119 1.91102 1.90954 1.90957 1.85539 2.07977 2.04248 2.16093 2.05662 2.13643 2.09014 2.16385 2.05663 2.06270 2.11656 2.10342 2.06321 2.16034 2.15052 1.97233 2.11362 2.11161 2.05795 2.08391 2.07585 2.12342 2.13328 2.04018 2.10972 1.94620 1.93636 1.93641 1.88244 1.88244 1.87729 2.14548 2.04421 2.09349 2.10868 2.09664 2.07786 1.90846 1.94270 1.94221 1.89928 1.89820 1.87185 -3.13850 0.00358 0.00206 -3.13904 -0.00135 3.13975 3.14127 -0.00081 0.00027 3.14132 0.00019 3.14037 0.00028 -3.14133 3.14126 -0.00036 3.13968 -1.01719 1.01478 -1.00865 1.11767 -3.13355 1.00482 3.13114 -1.12007 -3.14115 1.01435 -1.01354 1.01439 -1.11330 -3.14118 -1.01380 -3.14149 1.11381 -0.00939 3.13268 -2.14213 0.99994 2.12218 -1.01893 3.14159 1.04287 -1.04284 -1.01297 -3.11169 1.08578 1.01316 -1.08556 3.11191 3.14110 0.00004 -0.00059 3.14154 -0.00009 3.14156 -3.14158 0.00007 -3.14116 0.00045 0.00033 -3.14124 -3.14098 0.00056 0.00014 -3.14150 3.14095 -0.00084 -0.00015 3.14125 -3.14114 0.00044 -0.00006 3.14152 3.14157 -0.00001 -0.00005 3.14156 0.00011 -3.14147 -3.14128 0.00033 -0.00029 3.14128 -3.14044 0.00114 0.01220 2.11117 -2.08512 -3.13077 -1.03179 1.05511 0.00009 0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00013 -0.00004 0.00010 0.00010 0.00011 0.00005 0.00005 0.00006 0.00012 0.00013 0.00014 -0.00065 -0.00050 -0.00075 -0.00060 -0.00065 -0.00050 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00014 0.00005 -0.00010 0.00006 0.00010 0.00003 0.00007 -0.00004 -0.00002 0.00000 0.00002 -0.00007 -0.00010 0.00004 0.00001 0.00004 0.00012 -0.00007 0.00000 -0.00003 -0.00007 0.00011 0.00007 -0.00005 -0.00002 -0.00007 -0.00004 0.00000 0.00004 -0.00008 -0.00004 0.00014 0.00011 -0.00024 -0.00027 -0.00058 -0.00061 -0.00056 -0.00022 -0.00025 -0.00020 0.00015 0.00001 -0.00019 0.00000 -0.00002 0.00001 -0.00009 -0.00005 -0.00005 -0.00005 0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00007 0.00003 0.00000 -0.00004 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00008 0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00004 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-0.00004 -0.00021 -0.00017 -0.00005 -0.00001 0.00008 0.00022 -0.00009 0.00005 -0.00023 -0.00029 0.00023 0.00017 -0.00011 -0.00005 -0.00010 -0.00004 0.00000 0.00006 -0.00015 -0.00009 0.00033 0.00026 -0.00063 -0.00069 -0.00081 -0.00078 -0.00080 0.00009 0.00012 0.00010 2.39044 2.69276 2.64586 1.93398 2.62662 2.55753 2.62552 1.91653 1.92010 2.91094 2.91939 2.09068 2.09056 2.90823 2.09852 2.09857 2.91772 2.09726 2.09728 2.73467 2.69419 2.74444 2.65868 2.71204 2.70399 2.07757 2.65961 2.63414 2.06156 2.06781 2.08897 2.09026 2.09027 2.70160 2.86503 2.07218 2.08010 2.09099 2.09118 2.26067 2.00964 2.01288 2.04793 2.12972 2.09511 2.05835 1.96057 1.90676 1.90636 1.91942 1.91962 1.84762 1.97034 1.91463 1.91414 1.90323 1.90229 1.85561 1.96394 1.91119 1.91103 1.90954 1.90957 1.85540 2.07977 2.04247 2.16094 2.05658 2.13647 2.09014 2.16383 2.05667 2.06268 2.11657 2.10348 2.06314 2.16032 2.15036 1.97250 2.11363 2.11160 2.05796 2.08391 2.07584 2.12343 2.13330 2.04025 2.10963 1.94619 1.93634 1.93640 1.88246 1.88245 1.87729 2.14550 2.04413 2.09355 2.10869 2.09662 2.07788 1.90841 1.94273 1.94213 1.89931 1.89826 1.87186 -3.13895 0.00296 0.00173 -3.13954 -0.00117 3.13994 3.14134 -0.00074 0.00022 -3.14142 -0.00006 3.14105 0.00015 -3.14146 -3.14124 0.00033 3.13962 -1.01716 1.01477 -1.00871 1.11770 -3.13356 1.00479 3.13119 -1.12007 -3.14101 1.01450 -1.01341 1.01451 -1.11317 -3.14108 -1.01370 -3.14138 1.11389 -0.00995 3.13213 -2.14277 0.99931 2.12157 -1.01954 3.14156 1.04284 -1.04286 -1.01301 -3.11174 1.08575 1.01314 -1.08558 3.11190 3.14123 -0.00031 -0.00034 3.14130 0.00018 -3.14140 -3.14143 0.00017 -3.14132 0.00029 0.00030 -3.14128 -3.14119 0.00039 0.00009 -3.14151 3.14103 -0.00062 -0.00024 3.14130 -3.14137 0.00015 0.00017 -3.14150 3.14146 -0.00006 -0.00015 3.14152 0.00011 -3.14141 -3.14143 0.00024 0.00003 3.14155 -3.14107 0.00045 0.01139 2.11038 -2.08592 -3.13067 -1.03167 1.05521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.002239 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083170e-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 R38 R39 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 13 14 14 15 16 16 16 17 17 18 19 19 19 12 9 12 27 10 17 13 37 38 6 7 20 21 12 22 23 16 24 25 10 11 13 11 14 15 26 18 15 28 29 30 31 32 18 19 33 34 35 36 1.2649 1.4249 1.4002 1.0234 1.39 1.3534 1.3894 1.0142 1.0161 1.5404 1.5449 1.1063 1.1063 1.539 1.1105 1.1105 1.544 1.1098 1.1098 1.4471 1.4257 1.4523 1.4069 1.4352 1.4309 1.0994 1.4074 1.3939 1.0909 1.0942 1.1055 1.1061 1.1061 1.4297 1.5161 1.0966 1.1007 1.1065 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 9 12 10 13 13 37 6 6 6 7 7 20 5 5 5 12 12 22 5 5 5 16 16 24 10 10 11 2 2 11 3 3 8 8 8 9 1 1 2 4 4 8 9 9 15 10 10 14 7 7 7 30 30 31 3 3 18 13 13 17 17 17 17 34 34 35 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 12 27 27 17 37 38 38 7 20 21 20 21 21 12 22 23 22 23 23 16 24 25 24 25 25 11 13 13 11 14 14 8 15 15 9 26 26 2 6 6 8 18 18 15 28 28 14 29 29 30 31 32 31 32 32 18 19 19 17 33 33 34 35 36 35 36 36 129.527 115.1448 115.3282 117.3369 122.0259 120.0408 117.9334 112.3346 109.247 109.2278 109.9747 109.9853 105.8608 112.8925 109.6981 109.674 109.0444 108.994 106.3213 112.527 109.5029 109.4936 109.4088 109.4102 106.3057 119.1622 117.0255 123.8122 117.8355 122.4082 119.7563 123.9797 117.8361 118.1843 121.2697 120.517 118.2133 123.7783 123.2157 113.006 121.1016 120.9863 117.9121 119.3994 118.9374 121.6632 122.2281 116.894 120.8779 111.5091 110.9453 110.9482 107.8558 107.8557 107.5608 122.9272 117.1245 119.9482 120.8186 120.1287 119.0527 109.3467 111.3087 111.2804 108.8207 108.7587 107.2489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 27 27 9 9 27 27 17 17 10 10 37 37 38 38 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 22 22 23 23 5 5 5 24 24 24 25 25 25 11 11 13 13 10 10 13 13 10 10 11 11 2 2 14 14 2 2 11 11 3 3 8 8 4 4 8 8 9 9 28 28 3 3 19 19 3 3 3 18 18 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 9 9 9 9 12 12 12 12 10 10 17 17 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 18 18 18 18 19 19 19 19 19 11 14 11 14 1 6 1 6 8 15 18 19 8 18 8 18 12 22 23 12 22 23 12 22 23 16 24 25 16 24 25 16 24 25 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 3 15 3 15 9 26 9 26 4 18 4 18 8 26 8 26 15 28 15 28 14 29 14 29 17 33 17 33 10 29 10 29 13 33 13 33 34 35 36 34 35 -179.8229 0.2051 0.1182 -179.8538 -0.0775 179.8946 179.9815 -0.0464 0.0153 -180.0155 0.0107 179.9297 0.0163 -179.9852 -180.0193 -0.0209 179.8902 -58.2805 58.1428 -57.7916 64.0377 -179.539 57.5721 179.4014 -64.1753 -179.9745 58.1178 -58.0715 58.1204 -63.7873 -179.9766 -58.0865 -179.9942 63.8164 -0.5383 179.4894 -122.7352 57.2926 121.5919 -58.3804 180.0 59.7522 -59.7504 -58.039 -178.2867 62.2106 58.0498 -62.198 178.2994 179.9716 0.0025 -0.0338 179.9971 -0.005 -180.002 -179.9992 0.0038 -179.9754 0.0261 0.0189 -179.9796 -179.9648 0.0323 0.008 -179.9949 179.9629 -0.0483 -0.0086 179.9802 -179.9743 0.025 -0.0033 -180.004 179.9986 -0.0005 -0.0029 179.998 0.0063 -179.9929 -179.9821 0.0186 -0.0169 179.9822 -179.9337 0.0654 0.6988 120.9611 -119.4683 -179.3796 -59.1174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1799999999999 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85927 0.96966 0.84048 1.32938 1.07352 1.02003 0.42999 0.18820 0.36798 1.15917 0.83108 0.82126 0.76795 0.96382 0.97781 1.16863 0.12381 0.17815 0.49820 1.15973 0.83030 0.88436 0.75170 0.92281 1.15023 0.86448 -0.10959 0.29224 0.29273 1.15913 0.83124 0.82258 0.77568 0.98536 0.95131 1.19923 0.18117 0.19273 0.54967 1.17428 0.81425 0.72490 0.60717 0.84813 0.88429 0.93063 0.02096 0.09955 0.22715 1.17423 0.81413 0.72206 0.66483 0.87456 0.89740 0.92031 0.10443 0.18501 0.22689 1.17428 0.81428 0.72416 0.60163 0.86338 0.88388 0.91556 0.04818 0.13985 0.18063 1.17425 0.81380 0.74864 0.42429 0.90956 0.92053 0.81447 -0.20601 -0.19952 0.22049 1.17438 0.81399 0.76343 0.32254 0.82707 0.94361 0.80600 -0.09486 -0.23782 0.19184 1.17435 0.81380 0.76241 0.41230 0.88911 0.91732 0.78585 0.08524 0.07871 0.21739 1.17423 0.81398 0.73747 0.57246 0.92024 0.92153 0.82351 0.19237 0.18852 0.28549 1.17451 0.81402 0.79016 0.24481 0.88913 0.87502 0.73408 0.06462 0.04206 0.15220 1.17441 0.81392 0.76823 0.30945 0.96259 0.83111 0.77294 -0.10480 -0.02843 0.19127 1.17433 0.81400 0.75110 0.56487 0.97199 0.90709 0.76061 0.07512 0.08176 0.23516 1.17438 0.81394 0.75474 0.55795 0.92856 0.94907 0.74134 0.01984 0.18009 0.23068 1.17422 0.81434 0.72625 0.67513 0.89095 0.90458 0.92408 0.16774 0.19389 0.23380 1.17442 0.81404 0.77168 0.34337 0.90722 0.90398 0.74735 -0.11899 0.08522 0.21261 1.17423 0.81406 0.73990 0.53971 0.91692 0.91931 0.83267 0.13758 0.13256 0.27856 1.17417 0.81427 0.72628 0.71448 0.88885 0.93713 0.92215 0.16623 0.25909 0.20419 0.51078 0.27383 0.51051 0.27201 0.50876 0.25787 0.50824 0.25667 0.51505 0.29503 0.51494 0.29445 0.52379 0.27876 0.49979 0.20014 0.50160 0.18502 0.51238 0.22325 0.51549 0.26618 0.51427 0.26917 0.51432 0.26949 0.51889 0.24830 0.50666 0.23805 0.51097 0.26477 0.51064 0.26317 0.50554 0.19860 0.50278 0.19789 0.7798 -6.8348 -0.6714 6.9118 -99.9291 -103.7318 -117.2242 4.0535 3.4871 3.5408 7.0326 3.2299 -10.2625 4.0535 3.4871 3.5408 -96.0778 -30.8896 -2.9874 -40.9712 -67.6678 -6.8276 -2.1334 8.9860 -12.1694 -9.8420 -10960.5221 -956.3576 -156.0060 137.7324 38.6142 140.9483 45.9417 5.9296 3.9658 -2057.1140 -1967.9760 -229.9067 36.4506 40.8279 -1.8031 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 0 238.1799999999999 AuxInfo=1/0/N:16,19,7,5,6,14,15,18,11,17,9,8,13,10,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38O1NN2NCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2;s3s8;s8s9;s1s2s6;s4s8;s9;s10s14;s7;s3;s13s17;s17;s5;s5;s6;s6;s7;s7;s11;s2;s14;s15;s16;s16;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351596 0.000000 6.638835 5.674715 0.000000 7.347691 5.220422 4.276471 0.000000 2.854054 3.813746 9.218733 8.925102 0.000000 2.470056 2.452260 8.072920 7.421528 1.540425 0.000000 4.389567 5.014664 10.596044 9.867650 1.544865 2.562850 0.000000 5.420010 3.748745 2.504884 2.474710 7.544323 6.193958 8.755839 0.000000 3.010753 1.424942 4.249947 4.369422 5.109503 3.845600 6.396698 2.468711 0.000000 5.378571 4.286062 1.389959 3.760218 7.872788 6.693726 9.226995 1.447103 2.861828 0.000000 4.394512 2.425296 3.777215 2.963377 6.238002 4.831986 7.384764 1.425741 1.406913 2.477412 0.000000 1.264885 1.400228 6.666501 6.618333 2.566292 1.538998 3.941573 5.013257 2.555546 5.310932 3.773680 0.000000 6.817842 4.964079 2.887294 1.389409 8.775551 7.351188 9.888906 1.452277 3.819752 2.472466 2.538953 6.303731 0.000000 2.928338 2.506440 3.710937 5.201794 5.573464 4.596135 7.017507 2.859392 1.435172 2.473457 2.458331 3.088091 4.310269 0.000000 4.272490 3.762512 2.415973 4.941707 6.965453 5.973397 8.410966 2.469337 2.442722 1.430915 2.817725 4.477683 3.777820 1.393938 0.000000 5.285170 6.348415 11.780688 11.340812 2.568696 3.941646 1.543992 10.093728 7.673227 10.439840 8.760623 5.134955 11.288736 8.114042 9.500053 0.000000 7.719758 6.449551 1.353382 3.742086 10.152809 8.897722 11.454888 2.820247 5.059937 2.343364 4.242704 7.586792 2.467081 4.815358 3.642704 12.721119 0.000000 7.828165 6.183244 2.445219 2.434083 9.989230 8.614411 11.170172 2.450213 4.916673 2.769028 3.785852 7.463431 1.407415 5.084462 4.199936 12.531634 1.429668 0.000000 9.075386 7.934633 2.449734 4.984659 11.594147 10.375461 12.925692 4.336336 6.530361 3.724985 5.758215 9.029455 3.849187 6.147897 4.864689 14.162236 1.516100 2.550811 0.000000 2.772240 4.092450 9.220401 9.231552 1.106342 2.172666 2.185935 7.706726 5.267050 7.912692 6.469258 2.791321 8.987269 5.555640 6.917687 2.805468 10.214892 10.144252 11.620290 0.000000 2.762635 4.095881 9.222004 9.238247 1.106284 2.172374 2.186028 7.710649 5.269471 7.914481 6.473747 2.789277 8.992456 5.555037 6.917356 2.805344 10.217924 10.148854 11.622756 1.765463 0.000000 3.186406 2.701216 8.275095 7.266049 2.181573 1.110485 2.796976 6.264557 4.074992 6.895616 4.879130 2.171868 7.319707 4.979145 6.306723 4.235884 9.010340 8.622590 10.501889 2.534503 3.092311 0.000000 3.179936 2.708473 8.279098 7.276048 2.181281 1.110508 2.795517 6.271381 4.080276 6.899868 4.886998 2.171230 7.327886 4.980764 6.308660 4.234494 9.015880 8.629916 10.506750 3.092348 2.534771 1.777504 0.000000 4.830822 5.143636 10.754719 9.754894 2.182462 2.793546 1.109829 8.809584 6.540314 9.378176 7.419095 4.230883 9.869307 7.277259 8.654308 2.180479 11.546561 11.180426 13.031481 2.544397 3.100118 2.567860 3.121154 0.000000 4.825214 5.146126 10.755914 9.760932 2.182347 2.793038 1.109836 8.812779 6.542048 9.379494 7.422754 4.229343 9.873769 7.276646 8.653893 2.180502 11.549036 11.184358 13.033483 3.099995 2.544583 3.122457 2.565701 1.776261 0.000000 4.874903 2.608334 4.692182 2.675358 6.250523 4.747089 7.214579 2.198487 2.156523 3.481265 1.099409 4.004691 2.804204 3.445159 3.916792 8.673225 4.937973 4.193701 6.440353 6.587990 6.594214 4.646168 4.656562 7.151835 7.157274 0.000000 3.219376 1.023417 6.167850 4.935941 4.009789 2.488561 4.955366 3.960484 2.077771 4.789534 2.536709 2.057697 4.959005 3.388642 4.520203 6.407738 6.767803 6.286276 8.280165 4.429241 4.436098 2.472702 2.486554 4.949957 4.955799 2.265495 0.000000 2.202214 2.737997 4.590116 6.268680 5.026929 4.316574 6.540301 3.950098 2.182879 3.467927 3.437733 2.783961 5.401185 1.090930 2.174784 7.487353 5.782619 6.148280 7.039349 4.906733 4.903376 4.831151 4.830004 6.893551 6.891053 4.329830 3.743807 0.000000 4.730371 4.668828 2.587338 5.882848 7.543939 6.711455 9.042344 3.446397 3.445236 2.159026 3.911649 5.178452 4.629471 2.169337 1.094239 10.015518 3.935659 4.793099 4.894835 7.406752 7.404840 7.108906 7.109242 9.344523 9.342892 5.010859 5.503399 2.528192 0.000000 6.329031 7.208431 12.740311 12.048924 3.533671 4.760594 2.203981 10.954242 8.575085 11.383229 9.587928 6.074186 12.092587 9.107134 10.498969 1.105452 13.634859 13.372865 15.095210 3.823126 3.823087 4.923217 4.921522 2.527318 2.527411 9.406809 7.153191 8.527645 11.054135 0.000000 5.283101 6.563529 11.830959 11.628158 2.832960 4.264563 2.197378 10.262817 7.824991 10.518218 8.972422 5.293067 11.500852 8.148803 9.512944 1.106130 12.819775 12.703556 14.233114 3.163076 2.617774 4.800820 4.456984 3.106836 2.546001 8.963025 6.720212 7.453205 9.960242 1.787570 0.000000 5.288137 6.561517 11.829778 11.623044 2.832993 4.264870 2.197419 10.260002 7.823469 10.516954 8.969333 5.294235 11.496958 8.149256 9.513223 1.106135 12.817459 12.700022 14.231189 2.617915 3.162757 4.458355 4.799855 2.546105 3.106887 8.958638 6.715864 7.455410 9.961661 1.787573 1.784762 0.000000 8.869601 7.124914 3.415478 2.684136 10.938642 9.524855 12.064338 3.455131 5.917949 3.864396 4.701727 8.442933 2.175448 6.166867 5.295113 13.460243 2.183805 1.096559 2.742124 11.122140 11.127431 9.481192 9.489207 12.033891 12.038525 4.939738 7.130998 7.236486 5.859197 14.268033 13.657543 13.653391 0.000000 9.045758 8.177499 2.503344 5.859456 11.693605 10.573794 13.089390 4.811620 6.752947 3.891541 6.187174 9.153036 4.614964 6.139769 4.773299 14.247600 2.148468 3.452176 1.100745 11.656422 11.659484 10.765746 10.771295 13.248985 13.251517 6.994737 8.643400 6.913511 4.556824 15.222213 14.268152 14.265693 3.804015 0.000000 9.706782 8.484726 3.196659 5.191710 12.171175 10.923812 13.474217 4.851160 7.105625 4.383934 6.258060 9.614168 4.199338 6.801129 5.557541 14.733958 2.177651 2.865881 1.106510 12.151586 12.282240 10.949550 11.097398 13.499299 13.617524 6.859399 8.774485 7.709783 5.622543 15.649639 14.873266 14.764501 2.788384 1.794956 0.000000 9.695978 8.479678 3.187684 5.200623 12.164566 10.917538 13.468311 4.849696 7.099864 4.376602 6.256103 9.606458 4.204553 6.791431 5.546539 14.727671 2.177382 2.874461 1.106622 12.273389 12.146472 11.087603 10.948058 13.610571 13.495310 6.860324 8.772285 7.698282 5.608380 15.643771 14.759322 14.865210 2.804911 1.794352 1.781896 0.000000 6.889431 4.638200 4.901726 1.014212 8.208114 6.680367 9.057597 2.704780 4.029507 4.130430 2.665038 6.032586 2.110365 5.090316 5.107089 10.556433 4.572900 3.361891 5.901577 8.568622 8.575810 6.471965 6.482796 8.908447 8.915046 2.030300 4.198605 6.099885 6.133325 11.217434 10.882020 10.876578 3.696419 6.717480 6.141433 6.148652 0.000000 8.362932 6.218529 4.853641 1.016102 9.889249 8.373693 10.783736 3.394258 5.385048 4.563285 3.979324 7.618193 2.091995 6.184747 5.831855 12.273480 4.065166 2.642971 5.082911 10.209875 10.216988 8.180195 8.190469 10.637862 10.644383 3.644247 5.885188 7.259694 6.717610 12.950648 12.577540 12.571978 2.457060 6.065000 5.157761 5.170526 1.739711 0.000000 1.2643014 0.1185917 0.1087933 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= 213 213 213 213 213 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 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= 11628 NPrTT= 59109 LenC2= 9355 LenP2D= 29664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.50D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -821.009061671821 -821.014219221632 -0.005157549811 -821.272932372037 -0.258713150405 -821.302544423581 -0.029612051544 -821.419501193892 -0.116956770311 -821.422369027448 -0.002867833556 -821.423471451132 -0.001102423684 -821.423687516478 -0.000216065346 -821.423703018818 -0.000015502341 -821.423716521163 -0.000013502344 -821.423715759488 0.000000761675 -821.423716949343 -0.000001189856 -821.423716962339 -0.000000012996 -821.423716992139 -0.000000029800 -821.423716995953 -0.000000003815 -821.423716996097 -0.000000000143 -821.423716996138 -0.000000000042 -821.423716996144 -0.000000000005 -821.423716996 18 8.179479391700e+02 -4.530261571307e+03 1.581860846489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06801501e-01 -2.68902200e+00 -2.64151741e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007628235 0.071576674 -0.004762987 -0.004187478 0.008098812 -0.000199969 0.007081615 0.010899231 0.000608050 0.002318211 0.009617728 -0.005537508 -0.000313520 0.000780297 0.000214706 0.006987408 -0.000962628 0.000207445 -0.000342797 -0.000694177 0.000058121 -0.000565298 -0.010161225 0.000894720 0.020534149 0.000517587 0.000044743 -0.006977724 0.017342610 -0.000959263 -0.014024360 -0.002944927 -0.000304748 -0.017659371 -0.073415628 0.004755381 0.009216095 -0.014624209 0.003570444 0.022920106 0.003963379 0.000241356 -0.023101448 -0.000087929 -0.000078696 0.006197920 -0.000900173 0.000096034 0.000652475 -0.004473485 -0.001281900 -0.002747310 0.011649192 0.000538479 -0.008718882 0.009964021 0.000439441 0.000211747 -0.002069708 0.000593957 0.000124805 -0.002384871 -0.000411720 -0.001104954 0.000283278 -0.000274209 -0.000913263 0.000380017 0.000090471 -0.000568656 -0.000398057 -0.001347738 -0.000628216 -0.000184285 0.001353210 0.005203814 -0.006444985 0.000711240 0.003407444 -0.000739990 -0.000200754 -0.004495084 -0.005118829 -0.000041489 -0.001270788 -0.000197015 0.000014089 0.006065922 -0.003126885 0.000235864 -0.000805009 0.003743242 0.004981621 -0.000856808 0.002833521 -0.005606774 -0.005722477 -0.005716865 0.000108870 0.003943675 -0.001298142 -0.000068294 -0.003795803 -0.003090781 -0.003446805 -0.003664131 -0.002988360 0.003221609 0.009933755 -0.004422107 0.000064695 -0.009963995 -0.005204332 0.001478310 0.073415628 0.011425043 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.434634191835 -821.434651621359 -0.000017429525 -821.434650594625 0.000001026734 -821.434651752679 -0.000001158054 -821.434651769955 -0.000000017276 -821.434651773728 -0.000000003773 -821.434651773928 -0.000000000200 -821.434651773976 -0.000000000048 -821.434651773993 -0.000000000017 -821.434651774 9 8.172971713669e+02 -4.506212614402e+03 1.570202824162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 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 -18.740851 -14.046640 -14.024174 -13.972458 -10.009179 -9.964604 -9.958449 -9.934269 -9.929994 -9.920811 -9.916298 -9.914113 -9.900107 -9.898614 -9.898059 -9.893889 -9.891683 -9.881209 -9.879967 -0.954084 -0.868197 -0.862024 -0.840585 -0.767184 -0.728135 -0.710612 -0.695643 -0.676401 -0.666116 -0.635298 -0.594185 -0.582809 -0.557562 -0.551582 -0.531519 -0.516938 -0.505755 -0.477819 -0.471190 -0.455609 -0.432282 -0.428378 -0.412932 -0.402318 -0.393589 -0.389477 -0.378705 -0.378567 -0.369759 -0.363809 -0.360745 -0.355260 -0.345939 -0.331650 -0.325778 -0.323748 -0.317328 -0.306062 -0.305108 -0.296228 -0.292981 -0.288536 -0.280629 -0.252113 -0.229054 -0.206821 -0.203557 -0.189516 -0.176164 -0.067907 -0.049002 -0.016338 0.000482 0.032874 0.040584 0.055209 0.080017 0.080982 0.095076 0.107600 0.108206 0.118217 0.127572 0.135893 0.137057 0.148269 0.151579 0.154749 0.158020 0.163669 0.166602 0.178397 0.178779 0.185309 0.187686 0.192301 0.194510 0.201099 0.205875 0.214289 0.218175 0.232949 0.237249 0.239184 0.244036 0.254764 0.257389 0.265338 0.267750 0.273243 0.275155 0.280959 0.282627 0.285938 0.296211 0.302569 0.304023 0.314920 0.321267 0.327881 0.328011 0.338978 0.345145 0.354004 0.354312 0.357218 0.364288 0.371646 0.373003 0.392863 0.395558 0.398692 0.403835 0.409940 0.412298 0.419258 0.421012 0.441204 0.446164 0.446844 0.454614 0.462331 0.472621 0.485417 0.492431 0.502996 0.520376 0.523153 0.531632 0.540745 0.547652 0.566358 0.582002 0.593648 0.616413 0.630076 0.643149 0.655943 0.676750 0.688206 0.698582 0.707218 0.739256 0.746709 0.789809 0.797399 0.802574 0.831513 0.836457 0.852289 0.877391 0.884375 0.907889 0.925439 0.933791 0.939404 0.953978 0.975013 0.985770 0.994765 1.005650 1.012603 1.016651 1.042891 1.073556 1.075092 1.081166 1.088411 1.098887 1.110203 1.120678 1.124393 1.131263 1.148869 1.165847 1.175662 1.197747 1.201901 1.273010 1.288171 1.304817 1.339600 1.364419 1.389694 1.426947 1.449054 1.487288 1.519228 1.711975 22.294283 22.436331 22.494078 22.538216 22.549737 22.583071 22.603796 22.630254 22.646026 22.657740 22.671885 22.681202 22.735265 22.754198 22.793100 31.478959 31.499740 31.583562 41.552134 29.117204 22.044577 22.046754 22.045690 15.957912 15.956370 15.956463 15.956374 15.953648 15.952804 15.953444 15.956048 15.953889 15.953804 15.953444 15.958946 15.958053 15.957671 15.955471 2.459626 2.026867 1.866718 1.892345 1.606711 1.392098 1.727132 1.592972 1.585647 1.515193 1.526160 1.585518 1.483496 1.601029 1.507387 1.574974 1.310955 1.359458 1.576039 1.426119 1.466375 0.895829 1.496183 1.471972 1.467560 1.036703 1.366256 0.962383 1.192650 1.417369 1.418100 1.052343 1.768657 1.132234 1.425900 1.191853 1.514528 1.161861 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2.806089 2.651496 3.049463 2.848798 2.516746 3.092604 2.899983 2.980893 3.021490 2.922879 3.023408 2.793677 2.933964 2.803778 2.438019 2.893702 2.545473 2.899334 2.726016 2.706576 2.666642 2.772771 2.547211 2.647086 2.647337 2.733884 2.834366 2.726351 2.780418 2.701315 2.686009 2.614334 2.886217 2.864354 2.893390 3.583059 3.310846 3.414165 3.016308 4.022057 5.001521 57.411776 57.408514 57.410837 57.411493 57.411882 57.403496 57.403450 57.411622 57.388604 57.383756 57.373640 57.398434 57.396673 57.395115 57.381028 80.071532 80.072016 80.068283 105.845398 8.172971713669D+02 PT3757.600S 2017-12-18T20:17:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.210911 -0.489873 -0.039000 -0.648082 -0.331305 -0.583860 -0.345820 0.379505 0.489824 -0.136472 -0.629800 0.219395 0.309314 -0.336037 -0.350591 -0.704993 0.159107 -0.485498 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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 -18.74085 -14.04664 -14.02417 -13.97246 -10.00918 -9.96460 -9.95845 -9.93427 -9.92999 -9.92081 -9.91630 -9.91411 -9.90011 -9.89861 -9.89806 -9.89389 -9.89168 -9.88121 -9.87997 -0.95408 -0.86820 -0.86202 -0.84058 -0.76718 -0.72814 -0.71061 -0.69564 -0.67640 -0.66612 -0.63530 -0.59419 -0.58281 -0.55756 -0.55158 -0.53152 -0.51694 -0.50576 -0.47782 -0.47119 -0.45561 -0.43228 -0.42838 -0.41293 -0.40232 -0.39359 -0.38948 -0.37871 -0.37857 -0.36976 -0.36381 -0.36075 -0.35526 -0.34594 -0.33165 -0.32578 -0.32375 -0.31733 -0.30606 -0.30511 -0.29623 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13251 0.85919 0.97315 0.86369 1.32453 1.03685 1.01834 0.44367 0.21016 0.38283 1.15915 0.83109 0.82254 0.75784 0.96963 0.98155 1.16669 0.10748 0.17677 0.49102 1.15976 0.83027 0.88606 0.76323 0.91901 1.13735 0.86789 -0.09159 0.28180 0.29729 1.15902 0.83141 0.81076 0.75667 0.98458 0.95366 1.22010 0.22361 0.19399 0.55825 1.17429 0.81426 0.72548 0.60804 0.83953 0.88532 0.93453 0.02119 0.09957 0.22685 1.17426 0.81414 0.72187 0.67207 0.86987 0.88981 0.91853 0.10805 0.18888 0.21696 1.17431 0.81429 0.72366 0.60989 0.85551 0.87982 0.91468 0.04684 0.14517 0.17906 1.17427 0.81382 0.74715 0.44658 0.90500 0.91231 0.81364 -0.22231 -0.20578 0.22385 1.17438 0.81403 0.76276 0.32694 0.81981 0.94381 0.80738 -0.09647 -0.23392 0.19422 1.17437 0.81381 0.76267 0.41547 0.88800 0.91085 0.78366 0.07434 0.09584 0.21858 1.17426 0.81400 0.73664 0.58700 0.91642 0.90861 0.82088 0.18610 0.18399 0.29125 1.17457 0.81406 0.78829 0.27177 0.87559 0.86514 0.72592 0.08226 0.03550 0.16545 1.17442 0.81396 0.76797 0.30057 0.95895 0.83234 0.76855 -0.14402 -0.03059 0.18713 1.17435 0.81403 0.75114 0.57410 0.95852 0.90731 0.75944 0.09519 0.09649 0.23743 1.17440 0.81396 0.75473 0.56669 0.92133 0.94764 0.73895 0.00376 0.17562 0.23515 1.17426 0.81436 0.72485 0.68599 0.87918 0.90207 0.91898 0.16058 0.19933 0.23318 1.17446 0.81404 0.77108 0.35920 0.90157 0.89618 0.74341 -0.11911 0.07975 0.21354 1.17425 0.81409 0.73768 0.55672 0.90410 0.91521 0.83568 0.13223 0.13665 0.28546 1.17420 0.81429 0.72551 0.72190 0.87773 0.93725 0.91764 0.16438 0.25534 0.20678 0.51156 0.27279 0.51151 0.27212 0.50867 0.26132 0.50857 0.26065 0.51415 0.29756 0.51413 0.29757 0.51940 0.30053 0.49937 0.19658 0.50532 0.18270 0.51195 0.22643 0.51138 0.27373 0.51053 0.27613 0.51053 0.27621 0.51409 0.26583 0.50720 0.23875 0.50780 0.26916 0.50767 0.26874 0.49694 0.18683 0.49432 0.19248 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.244912 -0.463762 -0.051074 -0.692051 -0.329059 -0.574450 -0.343220 0.391468 0.487051 -0.137583 -0.619157 0.201456 0.370723 -0.367990 -0.332228 -0.692767 0.165874 -0.492079 -0.795021 0.215651 0.216366 0.230009 0.230785 0.188289 0.188298 0.180072 0.304047 0.311981 0.261622 0.214887 0.213340 0.213258 0.220073 0.254050 0.223042 0.223584 0.316224 0.313203 0.00000 1.54399702e-01 -3.00455720e+00 3.08364948e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3924 -7.6368 0.0078 7.6469 -102.1352 -103.1786 -117.8448 4.4122 -0.0289 -0.0411 5.5843 4.5409 -10.1253 4.4122 -0.0289 -0.0411 -92.8472 -49.3973 -0.1671 -50.5556 -80.2649 0.1170 -0.3909 6.0297 -0.0208 -0.0138 -11220.9245 -945.8914 -156.2146 171.1925 -0.9935 176.1239 0.1710 -1.3878 0.6424 -2106.8015 -2012.7148 -235.7028 0.1772 -0.6209 3.2199 0 -821.4346518 5.591E-9 2.496E-5 4.1517986,3.376079,-7.5278776,3.2803481,-0.0214626,-0.0305358 C01 [X(C15H19N3O1)] 0.1543997 -3.0045572 0.0030836 @ 0.000016769 0.000092566 0.000007310 0.000074603 0.000027213 0.000008419 0.000006089 -0.000005605 -0.000008862 -0.000008807 0.000002706 0.000000919 -0.000009047 0.000006005 -0.000000280 0.000000060 0.000050683 -0.000009209 0.000001014 -0.000007831 -0.000000418 0.000029277 -0.000005761 0.000019441 -0.000019459 0.000021131 -0.000015121 -0.000006537 0.000019276 -0.000058331 -0.000014431 0.000000557 -0.000008098 -0.000056584 -0.000160389 -0.000005151 -0.000004204 -0.000034816 0.000001780 -0.000022626 -0.000003997 0.000017105 -0.000005727 -0.000021240 0.000018780 0.000005888 0.000011538 -0.000000144 -0.000000696 -0.000047730 0.000089597 0.000001445 0.000012490 -0.000017521 -0.000011729 0.000003361 -0.000027304 0.000000470 0.000005266 0.000000336 -0.000003710 0.000002081 -0.000001649 0.000002749 -0.000007355 0.000004089 0.000005267 -0.000000433 0.000003319 0.000001213 0.000007400 0.000001272 0.000000790 0.000005175 -0.000002475 0.000008162 0.000007719 -0.000002254 -0.000008695 0.000000663 0.000004814 -0.000000119 -0.000000465 -0.000006710 0.000007714 0.000000515 0.000000374 -0.000007654 0.000010611 -0.000000137 -0.000002451 0.000001158 -0.000005841 -0.000001860 0.000001819 0.000006620 0.000008834 -0.000001713 -0.000002125 0.000002212 -0.000005806 0.000001822 -0.000003313 0.000000149 0.000000462 0.000014192 -0.000010423 -0.000010335 -0.000020485 0.000011641 0.000000257 0.000021387 0.000011841 -0.000004754 238.1799999999999 AuxInfo=1/0/N:16,19,7,5,6,14,15,18,11,17,9,8,13,10,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38O1NN2NCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2;s3s8;s8s9;s1s2s6;s4s8;s9;s10s14;s7;s3;s13s17;s17;s5;s5;s6;s6;s7;s7;s11;s2;s14;s15;s16;s16;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000234072 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:16,19,7,5,6,14,15,18,11,17,9,8,13,10,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38O1NN2NCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2;s3s8;s8s9;s1s2s6;s4s8;s9;s10s14;s7;s3;s13s17;s17;s5;s5;s6;s6;s7;s7;s11;s2;s14;s15;s16;s16;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10143.inp" -scrdir="/scratch/" chk=000234072-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234072 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000158 0.000025 0.019728 0.005809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.998738e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1297.2779548124 228 532 228 69 69 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 0 238.1799999999999 AuxInfo=1/0/N:16,19,7,5,6,14,15,18,11,17,9,8,13,10,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38O1NN2NCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2;s3s8;s8s9;s1s2s6;s4s8;s9;s10s14;s7;s3;s13s17;s17;s5;s5;s6;s6;s7;s7;s11;s2;s14;s15;s16;s16;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351596 0.000000 6.638835 5.674715 0.000000 7.347691 5.220421 4.276471 0.000000 2.854054 3.813747 9.218734 8.925102 0.000000 2.470056 2.452260 8.072919 7.421527 1.540426 0.000000 4.389567 5.014665 10.596045 9.867649 1.544865 2.562850 0.000000 5.420010 3.748745 2.504884 2.474710 7.544324 6.193957 8.755840 0.000000 3.010752 1.424942 4.249948 4.369422 5.109503 3.845599 6.396698 2.468711 0.000000 5.378570 4.286062 1.389959 3.760218 7.872788 6.693725 9.226995 1.447103 2.861828 0.000000 4.394512 2.425296 3.777214 2.963377 6.238003 4.831986 7.384765 1.425741 1.406913 2.477412 0.000000 1.264886 1.400229 6.666501 6.618333 2.566292 1.538997 3.941573 5.013257 2.555546 5.310932 3.773680 0.000000 6.817842 4.964078 2.887294 1.389409 8.775552 7.351187 9.888906 1.452276 3.819752 2.472467 2.538952 6.303731 0.000000 2.928338 2.506440 3.710936 5.201794 5.573464 4.596134 7.017508 2.859393 1.435172 2.473457 2.458331 3.088092 4.310269 0.000000 4.272490 3.762512 2.415973 4.941707 6.965454 5.973397 8.410966 2.469338 2.442722 1.430914 2.817725 4.477683 3.777821 1.393938 0.000000 5.285170 6.348415 11.780688 11.340812 2.568695 3.941646 1.543991 10.093728 7.673226 10.439839 8.760622 5.134954 11.288736 8.114042 9.500053 0.000000 7.719758 6.449550 1.353381 3.742086 10.152809 8.897721 11.454888 2.820246 5.059938 2.343364 4.242704 7.586792 2.467082 4.815358 3.642704 12.721118 0.000000 7.828166 6.183244 2.445219 2.434084 9.989231 8.614411 11.170173 2.450213 4.916674 2.769029 3.785852 7.463432 1.407416 5.084462 4.199937 12.531634 1.429669 0.000000 9.075387 7.934633 2.449734 4.984659 11.594148 10.375461 12.925692 4.336336 6.530362 3.724985 5.758215 9.029455 3.849188 6.147897 4.864689 14.162236 1.516100 2.550811 0.000000 2.772240 4.092450 9.220401 9.231552 1.106342 2.172665 2.185936 7.706725 5.267049 7.912692 6.469258 2.791320 8.987269 5.555640 6.917687 2.805468 10.214892 10.144253 11.620290 0.000000 2.762635 4.095881 9.222004 9.238246 1.106285 2.172374 2.186029 7.710649 5.269471 7.914480 6.473747 2.789277 8.992456 5.555037 6.917355 2.805344 10.217924 10.148855 11.622756 1.765463 0.000000 3.186406 2.701216 8.275094 7.266048 2.181574 1.110485 2.796976 6.264557 4.074991 6.895616 4.879129 2.171867 7.319706 4.979145 6.306723 4.235884 9.010340 8.622590 10.501889 2.534503 3.092311 0.000000 3.179936 2.708473 8.279097 7.276047 2.181280 1.110508 2.795517 6.271381 4.080276 6.899868 4.886998 2.171229 7.327886 4.980764 6.308660 4.234494 9.015880 8.629916 10.506750 3.092347 2.534771 1.777504 0.000000 4.830822 5.143636 10.754719 9.754893 2.182462 2.793547 1.109830 8.809584 6.540313 9.378175 7.419095 4.230883 9.869307 7.277259 8.654308 2.180479 11.546560 11.180426 13.031481 2.544397 3.100119 2.567860 3.121154 0.000000 4.825214 5.146126 10.755914 9.760932 2.182346 2.793039 1.109835 8.812780 6.542048 9.379495 7.422755 4.229343 9.873769 7.276647 8.653894 2.180502 11.549036 11.184359 13.033484 3.099995 2.544584 3.122458 2.565702 1.776261 0.000000 4.874903 2.608333 4.692181 2.675357 6.250524 4.747089 7.214579 2.198487 2.156523 3.481264 1.099408 4.004691 2.804203 3.445158 3.916792 8.673225 4.937972 4.193700 6.440352 6.587990 6.594214 4.646168 4.656562 7.151836 7.157274 0.000000 3.219376 1.023416 6.167849 4.935940 4.009790 2.488561 4.955366 3.960484 2.077771 4.789533 2.536709 2.057696 4.959004 3.388642 4.520203 6.407738 6.767803 6.286276 8.280165 4.429241 4.436098 2.472702 2.486554 4.949957 4.955800 2.265495 0.000000 2.202214 2.737997 4.590116 6.268680 5.026930 4.316574 6.540302 3.950098 2.182879 3.467926 3.437733 2.783962 5.401185 1.090930 2.174784 7.487353 5.782618 6.148280 7.039348 4.906733 4.903376 4.831151 4.830004 6.893551 6.891054 4.329830 3.743807 0.000000 4.730371 4.668829 2.587338 5.882848 7.543940 6.711455 9.042345 3.446397 3.445236 2.159026 3.911649 5.178452 4.629471 2.169337 1.094239 10.015518 3.935659 4.793100 4.894835 7.406751 7.404840 7.108906 7.109242 9.344523 9.342893 5.010859 5.503398 2.528192 0.000000 6.329031 7.208431 12.740310 12.048924 3.533670 4.760595 2.203981 10.954242 8.575085 11.383229 9.587929 6.074186 12.092586 9.107134 10.498969 1.105452 13.634859 13.372866 15.095210 3.823126 3.823087 4.923217 4.921522 2.527319 2.527411 9.406809 7.153192 8.527645 11.054135 0.000000 5.283101 6.563529 11.830959 11.628158 2.832960 4.264563 2.197378 10.262817 7.824991 10.518218 8.972422 5.293068 11.500852 8.148803 9.512945 1.106129 12.819775 12.703557 14.233115 3.163077 2.617775 4.800820 4.456985 3.106836 2.546001 8.963026 6.720213 7.453205 9.960242 1.787570 0.000000 5.288137 6.561517 11.829779 11.623044 2.832993 4.264871 2.197419 10.260002 7.823469 10.516954 8.969333 5.294235 11.496958 8.149257 9.513224 1.106135 12.817459 12.700023 14.231190 2.617916 3.162758 4.458355 4.799855 2.546105 3.106887 8.958639 6.715864 7.455410 9.961662 1.787572 1.784762 0.000000 8.869601 7.124914 3.415478 2.684137 10.938643 9.524855 12.064339 3.455131 5.917950 3.864397 4.701727 8.442933 2.175448 6.166867 5.295113 13.460243 2.183805 1.096559 2.742124 11.122140 11.127431 9.481192 9.489208 12.033892 12.038526 4.939738 7.130998 7.236486 5.859197 14.268033 13.657544 13.653392 0.000000 9.045757 8.177499 2.503344 5.859456 11.693605 10.573793 13.089389 4.811619 6.752947 3.891541 6.187174 9.153036 4.614965 6.139769 4.773298 14.247599 2.148468 3.452176 1.100745 11.656421 11.659483 10.765745 10.771294 13.248985 13.251517 6.994736 8.643399 6.913511 4.556824 15.222213 14.268152 14.265693 3.804015 0.000000 9.706782 8.484726 3.196659 5.191710 12.171176 10.923811 13.474217 4.851160 7.105626 4.383935 6.258060 9.614168 4.199338 6.801129 5.557541 14.733957 2.177651 2.865881 1.106510 12.151586 12.282239 10.949549 11.097397 13.499298 13.617524 6.859399 8.774484 7.709783 5.622543 15.649638 14.873266 14.764501 2.788383 1.794957 0.000000 9.695977 8.479678 3.187684 5.200623 12.164566 10.917538 13.468311 4.849696 7.099865 4.376602 6.256103 9.606458 4.204554 6.791431 5.546539 14.727671 2.177382 2.874461 1.106622 12.273388 12.146471 11.087603 10.948058 13.610571 13.495310 6.860323 8.772285 7.698282 5.608380 15.643771 14.759323 14.865211 2.804911 1.794352 1.781896 0.000000 6.889432 4.638200 4.901725 1.014212 8.208114 6.680366 9.057598 2.704780 4.029507 4.130430 2.665038 6.032586 2.110365 5.090316 5.107089 10.556433 4.572900 3.361891 5.901577 8.568622 8.575810 6.471965 6.482796 8.908447 8.915046 2.030300 4.198605 6.099885 6.133325 11.217434 10.882020 10.876578 3.696419 6.717479 6.141433 6.148652 0.000000 8.362933 6.218529 4.853640 1.016102 9.889249 8.373693 10.783736 3.394258 5.385049 4.563286 3.979324 7.618193 2.091995 6.184747 5.831855 12.273480 4.065166 2.642971 5.082911 10.209875 10.216988 8.180195 8.190469 10.637862 10.644384 3.644248 5.885188 7.259694 6.717610 12.950648 12.577540 12.571979 2.457060 6.065000 5.157760 5.170526 1.739711 0.000000 C15H19N3O 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 0 238.1799999999999 AuxInfo=1/0/N:16,19,7,5,6,14,15,18,11,17,9,8,13,10,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:38O1NN2NCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s2;s3s8;s8s9;s1s2s6;s4s8;s9;s10s14;s7;s3;s13s17;s17;s5;s5;s6;s6;s7;s7;s11;s2;s14;s15;s16;s16;s16;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2643013 0.1185917 0.1087933 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= 11628 NPrTT= 59109 LenC2= 9355 LenP2D= 29664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.50D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -821.022950927320 -820.957993978880 0.064956948440 -821.257539272645 -0.299545293765 -821.320871238459 -0.063331965815 -821.426625624266 -0.105754385806 -821.433569968538 -0.006944344272 -821.434345305599 -0.000775337061 -821.434593409746 -0.000248104147 -821.434619876522 -0.000026466776 -821.434653706555 -0.000033830033 -821.434652271147 0.000001435408 -821.434654192286 -0.000001921138 -821.434654198493 -0.000000006207 -821.434654229960 -0.000000031468 -821.434654236958 -0.000000006998 -821.434654237169 -0.000000000211 -821.434654237200 -0.000000000030 -821.434654237234 -0.000000000035 -821.434654237 18 8.172971599201e+02 -4.506212563209e+03 1.570202794239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790364. 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= 26106 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= 1.10D-14 1.00D-09 XBig12= 7.40D+02 1.64D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.21D+02 2.20D+00. 114 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.44D-01 8.99D-02. 114 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 3.40D-04 1.59D-03. 74 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.75D-08 3.14D-05. 10 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 6.46D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.73D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.934 -9.149 192.677 -0.075 0.002 98.522 549.876 -31.743 439.136 -0.262 0.072 158.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3076.900S 2017-12-18T20:40:54.000+01:00 -18.74085 -14.04664 -14.02418 -13.97246 -10.00918 -9.96460 -9.95845 -9.93427 -9.92999 -9.92081 -9.91630 -9.91411 -9.90011 -9.89861 -9.89806 -9.89389 -9.89168 -9.88121 -9.87997 -0.95408 -0.86820 -0.86202 -0.84059 -0.76718 -0.72814 -0.71061 -0.69564 -0.67640 -0.66612 -0.63530 -0.59419 -0.58281 -0.55756 -0.55158 -0.53152 -0.51694 -0.50576 -0.47782 -0.47119 -0.45561 -0.43228 -0.42838 -0.41293 -0.40232 -0.39359 -0.38948 -0.37871 -0.37857 -0.36976 -0.36381 -0.36075 -0.35526 -0.34594 -0.33165 -0.32578 -0.32375 -0.31733 -0.30606 -0.30511 -0.29623 -0.29298 -0.28854 -0.28063 -0.25211 -0.22905 -0.20682 -0.20356 -0.18952 -0.17616 -0.06791 -0.04900 -0.01634 0.00048 0.03287 0.04058 0.05521 0.08002 0.08098 0.09508 0.10760 0.10821 0.11822 0.12757 0.13589 0.13706 0.14827 0.15158 0.15475 0.15802 0.16367 0.16660 0.17840 0.17878 0.18531 0.18769 0.19230 0.19451 0.20110 0.20587 0.21429 0.21817 0.23295 0.23725 0.23918 0.24403 0.25476 0.25739 0.26534 0.26775 0.27324 0.27516 0.28096 0.28263 0.28594 0.29621 0.30257 0.30402 0.31492 0.32127 0.32788 0.32801 0.33898 0.34515 0.35400 0.35431 0.35722 0.36429 0.37164 0.37300 0.39286 0.39556 0.39869 0.40383 0.40994 0.41230 0.41926 0.42101 0.44120 0.44616 0.44684 0.45461 0.46233 0.47262 0.48542 0.49243 0.50300 0.52037 0.52315 0.53163 0.54075 0.54765 0.56636 0.58200 0.59365 0.61641 0.63008 0.64315 0.65594 0.67675 0.68821 0.69858 0.70722 0.73926 0.74671 0.78981 0.79740 0.80257 0.83151 0.83646 0.85229 0.87739 0.88437 0.90789 0.92544 0.93379 0.93940 0.95398 0.97501 0.98577 0.99476 1.00565 1.01260 1.01665 1.04289 1.07356 1.07509 1.08117 1.08841 1.09889 1.11020 1.12068 1.12439 1.13126 1.14887 1.16585 1.17566 1.19775 1.20190 1.27301 1.28817 1.30482 1.33960 1.36442 1.38969 1.42695 1.44905 1.48729 1.51923 1.71198 22.29428 22.43633 22.49408 22.53822 22.54974 22.58307 22.60380 22.63025 22.64603 22.65774 22.67189 22.68120 22.73526 22.75420 22.79310 31.47896 31.49974 31.58356 41.55213 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.244912 -0.463757 -0.051070 -0.692051 -0.329059 -0.574451 -0.343220 0.391474 0.487041 -0.137591 -0.619157 0.201455 0.370721 -0.367988 -0.332227 -0.692768 0.165868 -0.492075 -0.795020 0.215650 0.216366 0.230009 0.230785 0.188289 0.188298 0.180074 0.304046 0.311982 0.261622 0.214887 0.213340 0.213258 0.220073 0.254050 0.223042 0.223585 0.316225 0.313204 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 O N N N C C C C C C C C C C C C C C C -0.244912 -0.159711 -0.051070 -0.062622 0.102957 -0.113656 0.033368 0.391474 0.487041 -0.137591 -0.439083 0.201455 0.370721 -0.056006 -0.070605 -0.051283 0.165868 -0.272002 -0.094343 0.00000 1.59730560e-01 3.00428332e+00 5.10757473e-04 3.37933525e+02 -9.14930945e+00 1.92676815e+02 -7.46034516e-02 2.15738877e-03 9.85221629e+01 -20.9719 -0.0003 0.0008 0.0011 2.4664 5.3853 17.8183 33.4343 50.4481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.9017 32.8330 50.3263 52.0024 61.3413 70.1097 106.5916 114.2444 137.3744 157.3444 186.8410 193.7398 222.8418 228.1262 235.0441 288.0169 309.4191 309.9067 346.2757 388.5825 410.6673 415.0788 454.7501 478.0273 503.6713 528.2722 542.9758 544.5733 565.0445 618.3241 619.7061 642.9090 682.0678 684.8357 728.1482 759.8005 773.6800 796.9881 811.8779 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