Gaussian 09 GINC-KIMIK2028 CBGUSER 000264959 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 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,16,8,9,6,13,14,7,10,4,12,5,11,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,17.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7577.inp" -scrdir="/scratch/" chk=000264959.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 000264959 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 16 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 5 30 11 11 12 31 5 6 10 18 7 19 8 20 21 9 22 23 9 24 25 26 27 11 28 29 13 14 15 32 16 33 17 34 17 35 36 1.4385 0.9745 1.215 1.4132 1.432 1.0226 1.5494 1.5387 1.5397 1.1171 1.5352 1.1133 1.5327 1.11 1.1071 1.5329 1.1071 1.1063 1.5351 1.107 1.1068 1.1076 1.1065 1.5151 1.1116 1.1118 1.4117 1.4055 1.395 1.0861 1.3954 1.0952 1.3986 1.0896 1.3986 1.0903 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 11 12 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 11 11 28 2 2 3 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 12 31 31 6 10 18 10 18 18 4 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 3 10 10 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 111.4615 126.3695 118.1802 115.4502 109.6702 109.6036 108.4504 111.259 108.8678 108.9359 109.3911 110.123 101.8761 111.6925 111.5977 111.7194 111.1409 109.5925 110.2599 110.4898 110.0092 105.1861 110.7459 109.4748 110.3391 110.4603 110.0002 105.7033 111.2933 110.014 109.7106 109.9917 109.8979 105.7868 111.3315 109.8578 109.785 109.83 110.0008 105.8917 110.6376 109.4955 110.4456 113.0738 108.2139 104.8136 122.5401 123.5726 113.8859 117.2147 122.477 120.3083 119.3553 120.9111 119.7335 119.294 120.4478 120.2581 120.6002 119.5305 119.8693 120.7881 119.333 119.8789 119.654 120.1642 120.1818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 30 30 30 12 12 31 31 11 11 31 31 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 1 1 1 4 4 4 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 28 28 29 29 3 3 14 14 3 3 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 7 19 2 10 2 10 13 14 13 14 1 7 19 1 7 19 1 7 19 8 20 21 8 20 21 8 20 21 11 28 29 11 28 29 11 28 29 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 2 3 2 3 2 3 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 -70.7772 52.336 171.0079 0.1332 179.7234 -179.8661 -0.2759 -179.8189 0.1546 0.1804 -179.846 178.7303 56.5531 -69.3079 -58.8539 178.9688 53.1079 59.9601 -62.2171 171.922 -56.5273 -178.9392 65.7345 -177.9531 59.635 -55.6913 61.9847 -60.4271 -175.7534 164.773 39.4913 -75.4345 -73.7624 160.9559 46.0301 46.2595 -79.0223 166.052 -177.7943 60.1715 -55.7573 -56.0383 -178.0725 65.9988 69.7557 -52.2785 -168.2072 56.711 -65.4622 178.5577 178.6021 56.4288 -59.5513 -65.696 172.1308 56.1506 55.0826 -66.8043 177.1356 176.538 54.6512 -61.4089 -67.1526 170.9605 54.9004 -55.6834 66.2196 -177.6114 66.5027 -171.5943 -55.4253 -177.4213 -55.5183 60.6507 83.957 -95.6283 -152.8085 27.6062 -37.1668 143.2479 179.9505 -0.1739 -0.0236 179.8519 -179.949 0.1363 0.0238 -179.8909 -0.0107 179.9616 -179.8877 0.0845 0.0103 -179.9651 179.9252 -0.0502 0.0444 179.9908 -179.9277 0.0187 -0.0443 -179.9908 179.931 -0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8693 LenP2D= 28221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00242 0.00459 0.00508 0.00559 0.00580 0.01272 0.01386 0.01559 0.01769 0.01831 0.01904 0.01994 0.02052 0.02099 0.02109 0.02112 0.02128 0.02135 0.02138 0.03540 0.03619 0.03715 0.04042 0.04221 0.04346 0.04691 0.04770 0.04823 0.04848 0.05320 0.05499 0.05633 0.06130 0.06423 0.07423 0.08022 0.08088 0.08182 0.08211 0.08708 0.09143 0.09924 0.12028 0.12876 0.13643 0.15350 0.15466 0.15995 0.16000 0.16001 0.16004 0.16058 0.16382 0.17526 0.18108 0.20527 0.21979 0.22005 0.22824 0.22928 0.23628 0.24995 0.25364 0.26972 0.27736 0.28108 0.28649 0.28998 0.29177 0.29924 0.31677 0.32047 0.32293 0.32360 0.32458 0.32806 0.32860 0.32879 0.32914 0.32939 0.32960 0.32992 0.33285 0.33866 0.34795 0.34887 0.35206 0.35429 0.36219 0.39002 0.40981 0.41800 0.42520 0.43946 0.44283 0.45706 0.46105 0.47763 0.49603 0.53243 0.82466 RFO step: Lambda=-6.13811704D-08. 1 2 3 0.00197124 0.00000212 0.00000000 0.00000124 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.80313 1.87482 2.39843 2.64357 2.69237 1.93298 2.93148 2.93241 2.94543 2.10453 2.91432 2.09137 2.91976 2.08738 2.09921 2.92559 2.09041 2.10312 2.92337 2.09707 2.09138 2.09647 2.09139 2.88855 2.09016 2.08976 2.68747 2.68562 2.66286 2.07544 2.66833 2.06219 2.67352 2.07052 2.67145 2.07101 2.06954 1.88147 2.25483 2.01525 2.01309 1.92771 1.92445 1.86644 1.95531 1.88901 1.89816 1.94119 1.93416 1.80417 1.95000 1.90794 1.92093 1.95400 1.90462 1.89423 1.94475 1.90461 1.85855 1.95493 1.90391 1.89293 1.93847 1.90052 1.87063 1.93532 1.91148 1.91905 1.90881 1.92434 1.86341 1.93685 1.90647 1.91583 1.90592 1.93359 1.86354 1.95368 1.89180 1.89980 1.94646 1.88410 1.88640 2.15518 2.14090 1.98655 2.04715 2.14798 2.08806 2.10103 2.09141 2.09074 2.08100 2.08184 2.12035 2.09873 2.08612 2.09834 2.11740 2.07451 2.09128 2.08015 2.10010 2.10293 -1.33965 0.84070 2.89807 -0.00790 3.09869 3.12748 -0.04912 3.12687 -0.01538 -0.00851 3.13242 3.11780 0.94637 -1.18416 -0.99488 3.11687 0.98634 1.06604 -1.10539 3.04727 -0.96666 -3.12784 1.13667 -3.11937 1.00264 -1.01604 1.07114 -1.09003 -3.10871 2.76743 0.61338 -1.43448 -1.36121 2.76792 0.72007 0.72611 -1.42794 2.80739 -3.12931 1.00058 -1.03136 -0.95395 -3.10724 1.14401 1.16910 -0.98419 -3.01613 0.98218 -1.12595 3.11485 3.12068 1.01254 -1.02983 -1.11510 3.05995 1.01757 0.95800 -1.14424 3.10119 3.09170 0.98946 -1.04830 -1.13553 3.04542 1.00766 -0.96490 1.13766 -3.09779 1.14481 -3.03581 -0.98807 -3.09449 -0.99192 1.05581 1.26496 -1.84195 -2.89530 0.28097 -0.82555 2.35072 3.14012 -0.00381 -0.00084 3.13842 -3.14035 0.00525 0.00057 -3.13701 0.00038 3.14073 -3.13887 0.00147 0.00015 -3.14062 3.13764 -0.00313 0.00033 3.14086 -3.14001 0.00053 -0.00060 -3.14113 3.14015 -0.00038 0.00003 -0.00003 0.00006 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00012 -0.00009 -0.00005 0.00001 0.00010 -0.00001 -0.00015 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00010 0.00003 0.00004 -0.00001 0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00005 0.00007 -0.00004 -0.00003 -0.00006 -0.00001 0.00006 -0.00002 -0.00004 0.00007 0.00016 -0.00017 -0.00008 0.00006 -0.00004 0.00006 0.00006 0.00003 -0.00006 0.00002 -0.00003 -0.00004 -0.00002 -0.00008 0.00002 0.00011 -0.00003 0.00000 -0.00008 0.00003 -0.00007 -0.00002 0.00008 0.00006 -0.00017 0.00006 0.00001 0.00003 0.00002 0.00006 0.00027 -0.00006 -0.00009 0.00006 -0.00016 -0.00004 -0.00001 -0.00013 0.00014 -0.00002 0.00004 -0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00276 0.00284 0.00278 0.00021 0.00020 -0.00015 -0.00016 0.00006 0.00001 0.00043 0.00038 -0.00029 -0.00023 -0.00032 -0.00036 -0.00031 -0.00040 -0.00024 -0.00019 -0.00028 0.00015 0.00006 0.00012 0.00022 0.00013 0.00019 0.00017 0.00008 0.00014 0.00043 0.00021 0.00033 0.00032 0.00011 0.00023 0.00031 0.00009 0.00022 -0.00020 -0.00027 -0.00024 -0.00007 -0.00014 -0.00011 -0.00004 -0.00010 -0.00007 0.00021 0.00026 0.00021 0.00031 0.00037 0.00031 0.00026 0.00032 0.00026 0.00032 0.00035 0.00023 0.00028 0.00031 0.00020 0.00032 0.00036 0.00024 -0.00036 -0.00037 -0.00027 -0.00039 -0.00040 -0.00030 -0.00028 -0.00029 -0.00019 -0.00178 -0.00177 -0.00161 -0.00160 -0.00172 -0.00172 -0.00004 -0.00001 0.00001 0.00004 0.00003 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 0.00002 0.00004 0.00001 0.00001 -0.00002 0.00005 -0.00004 0.00003 -0.00008 0.00010 0.00000 -0.00014 -0.00001 0.00012 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00005 0.00000 -0.00004 0.00006 -0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00008 -0.00004 0.00000 0.00007 -0.00003 0.00006 -0.00008 -0.00003 -0.00009 0.00015 -0.00020 0.00002 0.00006 0.00004 0.00002 -0.00012 0.00004 0.00007 -0.00001 0.00002 0.00002 -0.00003 0.00005 0.00005 -0.00003 -0.00006 0.00005 0.00000 0.00003 -0.00007 0.00004 -0.00006 0.00005 -0.00002 0.00006 -0.00008 0.00003 -0.00005 -0.00014 0.00010 0.00004 0.00004 0.00005 -0.00009 0.00001 -0.00013 0.00013 -0.00002 -0.00002 0.00004 -0.00004 0.00004 0.00000 -0.00001 -0.00005 0.00006 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00166 0.00173 0.00174 -0.00005 0.00008 0.00000 0.00012 0.00002 0.00015 -0.00003 0.00010 0.00026 0.00012 0.00001 0.00039 0.00025 0.00014 0.00038 0.00023 0.00012 -0.00005 -0.00006 -0.00004 -0.00019 -0.00020 -0.00017 -0.00013 -0.00014 -0.00012 -0.00035 -0.00038 -0.00035 -0.00026 -0.00028 -0.00026 -0.00034 -0.00037 -0.00034 0.00000 -0.00005 0.00002 0.00001 -0.00004 0.00002 0.00013 0.00008 0.00014 -0.00013 -0.00008 -0.00003 -0.00023 -0.00018 -0.00013 -0.00018 -0.00013 -0.00008 -0.00021 -0.00013 -0.00010 -0.00021 -0.00013 -0.00009 -0.00027 -0.00019 -0.00016 0.00025 0.00021 0.00012 0.00025 0.00021 0.00011 0.00015 0.00011 0.00002 -0.00085 -0.00097 -0.00080 -0.00092 -0.00084 -0.00097 0.00015 0.00011 0.00002 -0.00002 -0.00009 -0.00021 0.00005 -0.00008 -0.00012 0.00000 -0.00007 0.00004 -0.00003 -0.00008 0.00010 0.00005 0.00014 0.00010 0.00002 -0.00002 -0.00007 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00015 -0.00017 0.00005 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00005 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00015 0.00005 0.00003 -0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00006 0.00003 0.00004 -0.00008 -0.00007 0.00007 0.00004 0.00004 -0.00012 0.00004 0.00007 -0.00002 -0.00028 0.00008 0.00002 0.00010 0.00008 -0.00009 -0.00002 0.00008 -0.00004 -0.00002 0.00000 -0.00011 0.00008 0.00016 -0.00006 -0.00006 -0.00003 0.00003 -0.00004 -0.00009 0.00012 0.00000 -0.00011 0.00005 0.00007 -0.00005 0.00004 0.00001 0.00013 0.00004 -0.00005 0.00010 -0.00011 -0.00012 0.00000 -0.00026 0.00027 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00009 0.00010 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00442 0.00456 0.00452 0.00016 0.00028 -0.00016 -0.00004 0.00008 0.00016 0.00040 0.00048 -0.00003 -0.00012 -0.00031 0.00002 -0.00006 -0.00026 0.00013 0.00004 -0.00016 0.00010 0.00000 0.00009 0.00003 -0.00007 0.00002 0.00004 -0.00006 0.00002 0.00007 -0.00017 -0.00001 0.00007 -0.00018 -0.00002 -0.00003 -0.00028 -0.00012 -0.00020 -0.00032 -0.00022 -0.00006 -0.00018 -0.00008 0.00009 -0.00003 0.00007 0.00008 0.00018 0.00018 0.00008 0.00019 0.00019 0.00008 0.00018 0.00018 0.00011 0.00022 0.00013 0.00007 0.00018 0.00010 0.00005 0.00016 0.00008 -0.00011 -0.00016 -0.00015 -0.00014 -0.00019 -0.00019 -0.00012 -0.00017 -0.00017 -0.00262 -0.00274 -0.00241 -0.00252 -0.00257 -0.00269 0.00011 0.00010 0.00004 0.00002 -0.00006 -0.00016 0.00002 -0.00008 -0.00010 -0.00002 -0.00008 0.00000 -0.00003 -0.00005 0.00008 0.00005 0.00009 0.00008 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 2.80317 1.87481 2.39859 2.64341 2.69241 1.93300 2.93144 2.93240 2.94541 2.10454 2.91429 2.09136 2.91975 2.08738 2.09923 2.92561 2.09038 2.10307 2.92341 2.09706 2.09137 2.09645 2.09138 2.88840 2.09021 2.08979 2.68745 2.68563 2.66284 2.07542 2.66828 2.06219 2.67348 2.07050 2.67141 2.07100 2.06953 1.88140 2.25486 2.01529 2.01302 1.92765 1.92452 1.86647 1.95535 1.88889 1.89820 1.94126 1.93413 1.80389 1.95008 1.90796 1.92103 1.95408 1.90453 1.89421 1.94483 1.90457 1.85853 1.95492 1.90380 1.89301 1.93862 1.90047 1.87056 1.93530 1.91152 1.91901 1.90872 1.92446 1.86341 1.93673 1.90652 1.91590 1.90587 1.93363 1.86356 1.95380 1.89184 1.89975 1.94656 1.88399 1.88628 2.15517 2.14064 1.98682 2.04711 2.14800 2.08807 2.10101 2.09140 2.09077 2.08099 2.08175 2.12044 2.09873 2.08613 2.09832 2.11739 2.07452 2.09127 2.08017 2.10008 2.10293 -1.33523 0.84526 2.90258 -0.00774 3.09897 3.12732 -0.04916 3.12695 -0.01522 -0.00812 3.13290 3.11777 0.94625 -1.18448 -0.99485 3.11681 0.98608 1.06617 -1.10535 3.04711 -0.96656 -3.12784 1.13675 -3.11934 1.00257 -1.01603 1.07118 -1.09010 -3.10869 2.76750 0.61321 -1.43449 -1.36115 2.76775 0.72005 0.72607 -1.42822 2.80727 -3.12951 1.00027 -1.03158 -0.95401 -3.10742 1.14392 1.16919 -0.98422 -3.01606 0.98226 -1.12577 3.11503 3.12076 1.01273 -1.02965 -1.11502 3.06013 1.01775 0.95811 -1.14402 3.10132 3.09177 0.98964 -1.04820 -1.13548 3.04558 1.00774 -0.96501 1.13750 -3.09794 1.14467 -3.03600 -0.98826 -3.09461 -0.99210 1.05564 1.26234 -1.84469 -2.89771 0.27844 -0.82812 2.34804 3.14023 -0.00371 -0.00080 3.13844 -3.14041 0.00509 0.00060 -3.13709 0.00029 3.14071 -3.13895 0.00148 0.00012 -3.14067 3.13772 -0.00307 0.00042 3.14095 -3.14000 0.00053 -0.00063 -3.14115 3.14015 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.008566 0.001971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.555584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 5 30 11 11 12 31 5 6 10 18 7 19 8 20 21 9 22 23 9 24 25 26 27 11 28 29 13 14 15 32 16 33 17 34 17 35 36 1.4834 0.9921 1.2692 1.3989 1.4247 1.0229 1.5513 1.5518 1.5587 1.1137 1.5422 1.1067 1.5451 1.1046 1.1109 1.5482 1.1062 1.1129 1.547 1.1097 1.1067 1.1094 1.1067 1.5286 1.1061 1.1059 1.4221 1.4212 1.4091 1.0983 1.412 1.0913 1.4148 1.0957 1.4137 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 11 11 12 5 5 5 6 6 10 1 1 1 4 4 7 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 4 4 4 11 11 28 2 2 3 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 12 31 31 6 10 18 10 18 18 4 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 28 29 28 29 29 3 10 10 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 107.8 129.192 115.4654 115.3417 110.4498 110.2627 106.9389 112.0308 108.2325 108.7564 111.222 110.8189 103.3714 111.7267 109.3167 110.0611 111.9557 109.1265 108.5315 111.4257 109.126 106.4872 112.009 109.0859 108.4572 111.066 108.8919 107.179 110.8859 109.5199 109.9534 109.3667 110.2567 106.7655 110.9731 109.2329 109.7689 109.2013 110.7867 106.7733 111.9374 108.3924 108.8507 111.524 107.9511 108.083 123.4825 122.6647 113.821 117.2929 123.0702 119.6369 120.3802 119.8292 119.7904 119.2323 119.2804 121.4869 120.2483 119.5257 120.226 121.3182 118.8604 119.8213 119.1841 120.3269 120.489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 30 30 30 12 12 31 31 11 11 31 31 6 6 6 10 10 10 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 6 6 6 18 18 18 1 1 1 4 4 4 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 4 4 28 28 29 29 3 3 14 14 3 3 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 7 19 2 10 2 10 13 14 13 14 1 7 19 1 7 19 1 7 19 8 20 21 8 20 21 8 20 21 11 28 29 11 28 29 11 28 29 9 22 23 9 22 23 9 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 2 3 2 3 2 3 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 -76.7563 48.1687 166.047 -0.4526 177.542 179.1912 -2.8142 179.1563 -0.8814 -0.4879 179.4744 178.6368 54.2228 -67.8475 -57.0024 178.5837 56.5133 61.0798 -63.3341 174.5955 -55.3858 -179.212 65.1262 -178.7269 57.4469 -58.2149 61.3719 -62.4543 -178.1162 158.5619 35.144 -82.1894 -77.9917 158.5904 41.257 41.603 -81.815 160.8517 -179.2965 57.3292 -59.0924 -54.6574 -178.0317 65.5467 66.9843 -56.3901 -172.8116 56.2748 -64.5124 178.468 178.8017 58.0144 -59.0052 -63.8908 175.322 58.3024 54.8894 -65.5601 177.685 177.1413 56.6919 -60.0631 -65.061 174.4895 57.7345 -55.2849 65.1833 -177.4902 65.5929 -173.9389 -56.6124 -177.3012 -56.8329 60.4935 72.477 -105.5362 -165.8886 16.0982 -47.3004 134.6864 179.9156 -0.2183 -0.048 179.8181 -179.9287 0.3011 0.0327 -179.7375 0.022 179.9506 -179.8442 0.0844 0.0084 -179.944 179.7733 -0.1791 0.019 179.9582 -179.9091 0.0301 -0.0344 -179.9735 179.9176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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8.928362 4.715517 4.660953 7.397362 8.816501 7.707279 9.732979 8.730395 9.960510 6.693283 5.170326 3.432692 3.909912 2.165347 3.434131 1.095934 2.177256 6.948852 9.363600 6.849206 8.302191 10.731833 9.442938 8.367303 9.147976 10.496536 10.725240 7.119055 7.181601 8.816621 5.493780 5.008185 2.511143 4.345542 0.000000 9.470927 6.376370 5.359371 8.535818 9.740424 9.221184 10.705885 10.223554 11.249328 7.763932 6.372941 3.936198 3.441828 3.454012 2.183024 2.183768 1.095155 7.962015 10.361510 8.550422 9.878330 11.593141 10.294385 9.777239 10.833520 11.860639 12.003179 7.854383 8.424297 9.236036 5.836113 4.346918 4.362888 2.519318 2.514336 0.000000 1.0781100 0.1875694 0.1722267 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= 200 200 200 200 200 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 9870 NPrTT= 49869 LenC2= 8651 LenP2D= 27997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.86D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 200 200 200 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.729415374431 -748.731090933291 -0.001675558860 -749.002637787912 -0.271546854621 -748.958014740455 0.044623047457 -749.098935555265 -0.140920814810 -749.117210071224 -0.018274515959 -749.117736062136 -0.000525990912 -749.117826428963 -0.000090366827 -749.117832349624 -0.000005920660 -749.117976192160 -0.000143842536 -749.117976137302 0.000000054858 -749.117976492147 -0.000000354844 -749.117976581868 -0.000000089721 -749.117976614407 -0.000000032539 -749.117976616416 -0.000000002009 -749.117976616541 -0.000000000125 -749.117976616537 0.000000000004 -749.117976617 17 7.459380410880e+02 -4.096700622401e+03 1.426061061648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70025604e-01 7.06005756e-01 8.88586430e-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 8 8 7 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 0.002798775 0.027249886 -0.015920803 0.013926661 -0.071316564 -0.014572312 0.003525209 -0.004480231 0.001273962 -0.007488740 -0.003612603 -0.007126674 0.000811242 -0.003829250 0.005558115 0.008241815 -0.008580998 0.004284305 -0.008486609 0.000332824 -0.005784533 -0.002277600 -0.008816298 0.001183963 -0.007725098 -0.004270542 0.005779663 -0.001140534 0.009003544 -0.011317387 -0.007163623 0.071729889 0.010142632 -0.018225001 0.008037203 -0.003909650 -0.001425300 -0.001076433 -0.000948251 -0.005160492 -0.014764991 -0.006590629 0.004973789 0.009210074 0.004765635 0.005637808 -0.005957557 0.000349683 0.010364991 -0.002869458 0.003338971 -0.003208205 0.000525079 -0.001545919 0.001111703 -0.006884722 0.005112078 -0.001952533 0.001447273 -0.000302434 -0.001651305 0.002281289 -0.001539868 0.000627620 0.000577084 -0.001355985 0.004590925 -0.000502544 0.002020005 0.000882813 0.001896914 0.001256334 -0.000364735 -0.000487799 -0.000133680 0.000870542 0.000172578 -0.001669879 -0.000836911 -0.000090383 0.000466899 0.002554137 -0.002265624 0.004735915 0.000296674 -0.002522699 0.005097337 0.002317252 0.000883934 0.014142991 -0.001955297 -0.001051943 -0.002122523 -0.004330586 0.006411553 0.000179613 0.000896656 0.004256033 0.001755391 0.002081063 0.003305629 0.001827299 0.001362155 -0.003389432 -0.000495487 0.005520739 -0.000550716 0.002065223 0.071729889 0.011495663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -749.128217550138 -749.128274721270 -0.000057171132 -749.128273847220 0.000000874050 -749.128528291529 -0.000254444309 -749.128529047039 -0.000000755510 -749.128528806464 0.000000240575 -749.128529096139 -0.000000289675 -749.128529102863 -0.000000006724 -749.128529103147 -0.000000000284 -749.128529103144 0.000000000003 -749.128529103135 0.000000000009 -749.128529103 11 7.452950651758e+02 -4.068194366803e+03 1.412198057923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.762584 -18.736220 -14.043625 -10.005053 -9.954979 -9.951072 -9.911299 -9.911047 -9.909549 -9.905173 -9.903953 -9.902969 -9.900702 -9.898292 -9.897601 -9.892287 -9.888424 -0.949061 -0.928676 -0.862884 -0.771119 -0.758025 -0.709632 -0.678852 -0.675789 -0.665431 -0.630385 -0.574569 -0.558374 -0.556031 -0.536607 -0.513223 -0.509059 -0.486060 -0.450152 -0.442413 -0.432737 -0.410487 -0.403557 -0.395548 -0.392286 -0.387269 -0.382999 -0.375232 -0.368692 -0.360771 -0.349835 -0.336754 -0.329690 -0.320293 -0.317823 -0.312747 -0.303525 -0.301462 -0.294992 -0.281899 -0.276950 -0.266947 -0.259566 -0.226579 -0.222332 -0.200200 -0.196205 -0.051507 -0.037921 -0.001794 0.035229 0.050732 0.077234 0.090819 0.096240 0.101738 0.105565 0.115517 0.120128 0.125140 0.129535 0.132616 0.135021 0.143811 0.149979 0.153991 0.158725 0.168225 0.171678 0.179488 0.183424 0.185661 0.191899 0.194350 0.202931 0.209616 0.214040 0.221022 0.225434 0.234161 0.246465 0.254377 0.268722 0.272708 0.279356 0.289815 0.296142 0.299242 0.303225 0.307404 0.314811 0.322459 0.330866 0.334721 0.343482 0.347305 0.354404 0.366614 0.368036 0.375365 0.377456 0.383235 0.388525 0.397140 0.403084 0.409380 0.417664 0.421936 0.428976 0.437909 0.450330 0.456304 0.470415 0.476846 0.482651 0.487708 0.492833 0.497672 0.513409 0.528401 0.544968 0.577321 0.592753 0.596422 0.614896 0.621773 0.627425 0.647623 0.659127 0.702604 0.709418 0.725253 0.746587 0.765247 0.777754 0.812430 0.828879 0.834761 0.850459 0.878637 0.888246 0.910506 0.912504 0.939808 0.944716 0.962606 0.964221 0.987292 1.006772 1.008868 1.016591 1.030181 1.047752 1.067287 1.080339 1.109394 1.119435 1.136459 1.152706 1.167373 1.170672 1.188899 1.196996 1.202996 1.236681 1.280303 1.322732 1.351256 1.394003 1.409516 1.440054 1.482168 1.532531 1.724005 1.738408 22.294870 22.419255 22.504971 22.546299 22.558075 22.585441 22.589334 22.632665 22.660877 22.665433 22.674500 22.684730 22.689812 22.770250 31.500981 41.520301 41.570479 29.118417 29.117187 22.044540 15.957377 15.957131 15.959966 15.958120 15.954854 15.956205 15.955862 15.955001 15.956228 15.957138 15.954587 15.958460 15.958250 15.957404 2.444128 2.511055 2.112123 1.544575 1.396188 1.442719 1.620282 1.611065 1.527539 1.585860 1.588397 1.434672 1.469909 1.452235 1.527579 1.226692 1.280020 1.310961 1.241831 1.432612 1.155498 1.140531 1.388103 1.224710 1.258621 1.225056 1.248991 1.358738 1.550264 1.535220 1.378897 1.436722 1.380629 1.433586 1.280750 1.370982 1.239542 1.451245 1.099306 1.437949 1.621068 1.733345 1.138319 2.210340 2.342308 1.569643 1.784922 1.376121 1.918101 1.434916 1.284828 1.344507 1.325165 1.123939 1.241461 1.604064 1.317031 1.282794 1.199636 1.066937 1.153790 1.242827 1.314463 1.231895 1.740496 1.368449 1.278254 1.455029 1.418042 1.361077 1.534091 1.419658 1.535151 1.531632 1.221746 1.595316 1.228207 1.134837 1.416130 1.387931 1.560561 1.384449 1.497158 1.352094 1.571484 1.662081 1.422334 1.533391 1.431856 1.410021 1.971034 1.367655 1.629050 1.492337 1.530583 1.990253 1.907996 1.554132 1.629584 1.627916 1.564010 1.643719 1.567475 2.007159 1.925008 2.081187 1.882189 2.057306 2.505948 2.191375 2.450068 1.728301 2.374737 2.116210 1.999819 2.390124 2.175075 2.285749 2.548107 2.119065 2.045595 2.062279 2.038091 2.129833 3.053325 2.033841 2.168855 1.994060 2.446564 2.843175 1.817360 2.319899 2.380009 2.562256 2.543299 2.654030 2.939808 2.973859 2.803948 2.875746 2.864866 2.930033 3.014900 2.812641 2.926066 3.054433 2.835066 3.042151 2.729197 2.924108 2.923895 2.967289 2.745515 2.884306 2.658774 2.691398 2.698994 2.694945 2.738775 2.726446 2.659148 2.668761 2.678648 2.776641 2.686747 2.878908 2.849397 2.995439 3.198440 3.015865 3.021134 3.416976 4.916062 5.043283 57.409715 57.415660 57.409562 57.408724 57.406425 57.409374 57.412551 57.391779 57.385027 57.379314 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13237 0.85944 0.94615 0.91924 1.30562 1.06434 1.06089 0.51555 0.36420 0.28138 1.13251 0.85919 0.97171 0.86011 1.28178 1.03570 1.06388 0.43488 0.22398 0.39531 1.15916 0.83108 0.82605 0.74642 0.99402 0.99065 1.13030 0.17423 0.16904 0.43390 1.17437 0.81406 0.72640 0.54896 0.85291 0.87178 0.88024 0.03147 0.03065 0.10197 1.17449 0.81403 0.74091 0.55489 0.87498 0.71972 0.93372 0.06252 0.03224 0.21663 1.17429 0.81421 0.72187 0.63826 0.90298 0.86979 0.88863 0.14518 0.14093 0.15174 1.17430 0.81419 0.72406 0.62933 0.89082 0.88796 0.88157 0.14771 0.14302 0.15669 1.17430 0.81426 0.72210 0.63014 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0.51574 0.26486 0.50552 0.18628 0.51608 0.25831 0.51576 0.25804 0.51572 0.25591 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 O O N 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 -0.449184 -0.259051 -0.454855 -0.032819 -0.124139 -0.447873 -0.449654 -0.401430 -0.386266 -0.614849 0.194729 0.488189 -0.454023 -0.352272 -0.197413 -0.214142 -0.256103 0.207715 0.225178 0.264154 0.184436 0.223592 0.179983 0.192646 0.206634 0.197499 0.204156 0.250738 0.234140 0.323055 0.309459 0.219404 0.308194 0.225606 0.226205 0.228361 0.00000 -5.21278246e-01 7.51838350e-01 7.58176021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3250 1.9110 1.9271 3.0201 -91.9542 -104.3321 -103.8950 6.8263 1.3975 1.0387 8.1062 -4.2717 -3.8345 6.8263 1.3975 1.0387 48.4476 18.6630 57.7755 40.8857 -14.3679 49.4537 -10.5041 11.8454 40.5194 -9.8859 -6644.5116 -1038.2380 -475.4633 -127.8345 -10.2644 -89.2945 -9.8808 -165.7648 -38.9694 -1313.9976 -1277.8304 -265.4678 38.9681 -70.0973 -48.1386 0 -749.1285291 3.898E-9 2.453E-5 6.0267892,-3.1758999,-2.8508893,5.0751514,1.0390003,0.7722323 C01 [X(C14H19N1O2)] -0.5212782 0.7518384 0.758176 @ -0.000021412 0.000042576 0.000038308 -0.000019597 -0.000064562 -0.000014233 -0.000074493 -0.000047435 -0.000033532 -0.000012082 0.000028836 0.000027724 -0.000023956 -0.000082025 0.000021177 -0.000008368 0.000018554 0.000007900 0.000017517 0.000018018 0.000001691 0.000014910 -0.000009060 -0.000005646 -0.000008576 0.000013241 0.000003835 0.000049713 -0.000048692 -0.000020439 0.000001586 0.000140244 0.000025181 0.000043294 -0.000003096 0.000021342 -0.000018684 0.000012200 -0.000000520 0.000034021 -0.000014015 -0.000004251 0.000012179 -0.000023123 -0.000007202 -0.000013904 -0.000004448 -0.000015458 -0.000008668 0.000008419 -0.000004817 -0.000001829 -0.000009092 -0.000003107 0.000012734 0.000026484 0.000003853 0.000009454 -0.000000584 -0.000006334 -0.000004993 -0.000000389 0.000000383 0.000008919 0.000005502 0.000010778 -0.000012985 -0.000001832 -0.000004553 -0.000008558 -0.000001656 -0.000002666 0.000002946 0.000000531 0.000003130 -0.000000696 -0.000000853 0.000010825 -0.000002840 -0.000002888 0.000000161 -0.000007172 0.000014373 -0.000011313 0.000008803 0.000010826 0.000005962 0.000030227 -0.000010689 -0.000026739 0.000009267 0.000011337 0.000000794 0.000007080 -0.000015169 0.000001969 -0.000014634 0.000004388 -0.000004854 0.000003855 -0.000011654 -0.000004049 0.000000760 0.000001367 -0.000007983 -0.000003816 -0.000005632 -0.000007315 214.1552999999999 AuxInfo=1/0/N:17,15,16,8,9,6,13,14,7,10,4,12,5,11,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,17.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264959 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,16,8,9,6,13,14,7,10,4,12,5,11,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,17.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8273.inp" -scrdir="/scratch/" chk=000264959-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 000264959 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 16 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 (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| 0.000320 0.000070 0.075375 0.028781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.928998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.5727271757 208 484 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,8,9,6,13,14,7,10,4,12,5,11,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,17.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239599 0.000000 4.420027 2.350927 0.000000 2.504533 3.180976 3.446657 0.000000 1.483354 4.662609 4.554691 1.551271 0.000000 3.868442 3.284567 4.445951 1.551767 2.548827 0.000000 2.490944 5.701056 5.772058 2.560468 1.542192 2.971448 0.000000 4.359777 4.641579 5.682155 2.566725 2.989390 1.545067 2.550368 0.000000 3.870748 5.756114 6.414731 3.002594 2.562150 2.546490 1.548154 1.546978 0.000000 2.958768 2.457946 2.453712 1.558657 2.551589 2.579129 3.932532 3.955684 4.439946 0.000000 4.188957 1.269197 1.398918 2.558526 3.883569 3.253409 5.092910 4.629675 5.472762 1.528555 0.000000 5.722779 2.999795 1.424739 4.731272 5.903382 5.589277 7.021400 6.751816 7.619140 3.842718 2.550649 0.000000 6.190067 4.397897 2.431164 5.706784 6.668480 6.757161 7.776303 7.843510 8.569551 4.841644 3.778839 1.422147 0.000000 6.804364 2.923309 2.501866 5.379835 6.741657 5.894862 7.763259 7.032013 8.120581 4.585855 3.086126 1.421171 2.457868 0.000000 7.561249 5.397803 3.732642 7.007157 8.026367 7.960857 9.072867 9.004245 9.819273 6.180564 4.995401 2.456648 1.409126 2.837633 0.000000 8.066313 4.286484 3.771947 6.743058 8.085125 7.246792 9.060518 8.310758 9.431897 5.980621 4.493134 2.444072 2.813988 1.412018 2.439363 0.000000 8.410326 5.361790 4.264321 7.463756 8.663799 8.183053 9.660738 9.220745 10.216819 6.671343 5.293175 2.841046 2.448615 2.463207 1.414763 1.413669 0.000000 2.728239 3.294354 3.230576 1.113670 2.157170 2.174773 2.793470 2.803537 3.364809 2.187685 2.659981 4.340855 5.226169 4.996546 6.459466 6.273554 6.920096 0.000000 2.045589 4.970550 5.040234 2.183354 1.106704 2.847609 2.184962 3.430659 2.869500 2.753410 4.244554 6.447244 7.253903 7.268121 8.639344 8.649819 9.270543 3.076844 0.000000 4.674236 2.564331 4.170864 2.179759 3.502246 1.104592 3.983564 2.203232 3.516870 2.792091 2.920093 5.124422 6.403311 5.188275 7.498834 6.497530 7.548245 2.510821 3.838539 0.000000 4.181089 3.660586 4.958754 2.176627 2.814441 1.110853 3.365825 2.178516 2.812406 2.791292 3.668158 6.171040 7.362788 6.476957 8.600619 7.859713 8.827621 3.087453 2.662468 1.774989 0.000000 2.713057 6.685917 6.602547 3.510259 2.172022 3.974238 1.106197 3.518238 2.202633 4.719340 5.995380 7.885281 8.542599 8.719741 9.863886 10.015646 10.544653 3.795129 2.486949 5.027393 4.187020 0.000000 2.719929 5.812500 5.685310 2.833115 2.168806 3.381857 1.112921 2.824021 2.179705 4.258778 5.188097 6.805182 7.466036 7.547829 8.692774 8.761107 9.287562 2.607251 3.089426 4.220793 4.050738 1.785918 0.000000 4.556335 4.737189 5.596705 2.846065 3.399896 2.182779 2.833993 1.109721 2.182474 4.286460 4.721119 6.521696 7.545256 6.767601 8.624632 7.956563 8.816336 2.627777 4.104509 2.528115 3.095372 3.848977 2.653845 0.000000 5.413774 5.102776 6.477284 3.522995 3.994434 2.186116 3.512525 1.106712 2.191682 4.759272 5.322665 7.481818 8.657592 7.594542 9.766550 8.843828 9.858429 3.813721 4.261743 2.539530 2.503073 4.365535 3.835438 1.778995 0.000000 4.203702 6.048295 6.845023 3.415130 2.847811 2.824305 2.181535 2.180094 1.109404 4.628974 5.796465 8.121627 9.117722 8.620998 10.408636 9.978884 10.806602 4.054239 2.710358 3.833798 2.635379 2.513357 3.093954 3.094001 2.500510 0.000000 4.671160 6.699444 7.347591 4.006215 3.515244 3.513068 2.186461 2.198441 1.106715 5.495015 6.458310 8.492425 9.406176 8.961070 10.615752 10.225600 10.997722 4.185433 3.870504 4.371798 3.828635 2.541663 2.496764 2.509992 2.546815 1.778831 0.000000 2.421933 3.345720 2.532381 2.177316 2.588233 3.490076 4.087032 4.714473 4.916718 1.106066 2.190994 3.943663 4.658211 4.958159 6.056717 6.285585 6.763148 2.651802 2.757037 3.846721 3.662482 4.687975 4.387200 5.004316 5.612909 5.097769 5.946069 0.000000 3.588376 2.692350 3.250266 2.183151 2.969396 2.672302 4.334541 4.147245 4.604900 1.105852 2.145073 4.569031 5.635905 5.155958 6.939771 6.556242 7.343417 3.076312 2.762529 2.892214 2.435073 5.046060 4.881315 4.713038 4.774965 4.538397 5.704613 1.790420 0.000000 0.992109 5.481801 4.496227 2.805611 2.020983 4.177310 2.570022 4.468482 4.031913 3.454562 4.440778 5.667091 6.026687 6.757611 7.336926 7.941852 8.208754 2.625930 2.863186 4.907809 4.703477 2.842352 2.373585 4.425413 5.566751 4.588431 4.682685 2.986309 4.262160 0.000000 3.822507 3.220963 1.022891 3.474229 4.267238 4.736197 5.539700 5.904671 6.403923 2.502180 2.057618 2.079356 2.537475 3.381432 3.943674 4.523405 4.761350 3.272650 4.754767 4.687841 5.217385 6.246720 5.448915 5.840225 6.803952 6.827788 7.331482 2.134133 3.380683 3.889148 0.000000 5.674850 4.902388 2.640411 5.644502 6.375214 6.878757 7.508303 7.932179 8.469177 4.790448 4.035652 2.186906 1.098278 3.452944 2.174775 3.912262 3.441979 5.190490 6.948756 6.697723 7.455968 8.164040 7.203008 7.667357 8.833489 9.003462 9.303415 4.366049 5.630362 5.496245 2.296235 0.000000 6.799115 2.204542 2.743032 5.035363 6.501997 5.283722 7.477227 6.439059 7.639206 4.311894 2.792446 2.174302 3.442785 1.091262 3.928822 2.189581 3.457340 4.765048 6.966856 4.455539 5.813246 8.482122 7.345659 6.245408 6.881796 8.083991 8.483837 4.906683 4.737000 6.830055 3.747371 4.349000 0.000000 8.097403 6.431353 4.600107 7.817520 8.715057 8.869348 9.748309 9.875267 10.601474 7.004491 5.930599 3.445782 2.169764 3.933277 1.095670 3.436421 2.182370 7.241340 9.340916 8.473910 9.516331 10.473122 9.324891 9.469176 10.685633 11.210248 11.375646 6.751221 7.792294 7.822226 4.625390 2.494744 5.024432 0.000000 8.928362 4.715516 4.660952 7.397362 8.816501 7.707279 9.732979 8.730394 9.960510 6.693282 5.170325 3.432692 3.909911 2.165347 3.434131 1.095934 2.177257 6.948852 9.363600 6.849206 8.302191 10.731833 9.442937 8.367303 9.147976 10.496536 10.725239 7.119055 7.181601 8.816621 5.493779 5.008185 2.511142 4.345542 0.000000 9.470927 6.376369 5.359371 8.535818 9.740424 9.221184 10.705885 10.223554 11.249327 7.763931 6.372940 3.936197 3.441827 3.454012 2.183024 2.183767 1.095155 7.962015 10.361510 8.550422 9.878330 11.593141 10.294385 9.777239 10.833520 11.860639 12.003179 7.854383 8.424297 9.236036 5.836113 4.346918 4.362888 2.519317 2.514336 0.000000 C14H19NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,8,9,6,13,14,7,10,4,12,5,11,3,1,2/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,7.3,8.3,12.3,14.3,17.1/rA:36OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s6;s7s8;s4;s2s3s10;s3;s12;s12;s13;s14;s15s16;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s3;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0781100 0.1875694 0.1722267 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= 9870 NPrTT= 49869 LenC2= 8651 LenP2D= 27997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.86D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 200 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -748.751660295097 -748.701208214835 0.050452080262 -748.989562563318 -0.288354348483 -748.974180245239 0.015382318079 -749.088972301369 -0.114792056130 -749.127896742703 -0.038924441334 -749.128420348937 -0.000523606233 -749.128586553627 -0.000166204691 -749.128591883009 -0.000005329382 -749.128404761131 0.000187121879 -749.128404830258 -0.000000069127 -749.128405192514 -0.000000362256 -749.128405344995 -0.000000152481 -749.128405369323 -0.000000024329 -749.128405371379 -0.000000002056 -749.128405371507 -0.000000000128 -749.128405371574 -0.000000000067 -749.128405372 17 7.452955015940e+02 -4.068194758593e+03 1.412198124452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812876. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 3.32D+02 1.28D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 9.13D+01 2.02D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.23D-01 7.12D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 8.54D-05 8.87D-04. 61 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.37D-08 1.59D-05. 5 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.09D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 6.66D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.697 -6.690 159.734 19.476 -2.838 108.535 338.240 -16.703 323.202 54.425 -11.387 185.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2245.400S Mon Mar 5 19:21:33 2018 -18.76258 -18.73622 -14.04363 -10.00505 -9.95498 -9.95106 -9.91129 -9.91105 -9.90955 -9.90518 -9.90395 -9.90297 -9.90069 -9.89829 -9.89759 -9.89228 -9.88841 -0.94906 -0.92868 -0.86289 -0.77112 -0.75800 -0.70963 -0.67885 -0.67579 -0.66543 -0.63039 -0.57457 -0.55838 -0.55603 -0.53661 -0.51322 -0.50906 -0.48606 -0.45013 -0.44241 -0.43273 -0.41048 -0.40356 -0.39555 -0.39228 -0.38727 -0.38300 -0.37523 -0.36869 -0.36077 -0.34984 -0.33676 -0.32969 -0.32029 -0.31782 -0.31275 -0.30353 -0.30146 -0.29499 -0.28190 -0.27695 -0.26695 -0.25957 -0.22658 -0.22233 -0.20020 -0.19620 -0.05151 -0.03792 -0.00179 0.03523 0.05073 0.07725 0.09082 0.09624 0.10174 0.10557 0.11552 0.12012 0.12514 0.12953 0.13261 0.13502 0.14382 0.14998 0.15399 0.15872 0.16822 0.17169 0.17948 0.18342 0.18566 0.19191 0.19435 0.20293 0.20961 0.21403 0.22103 0.22545 0.23416 0.24646 0.25437 0.26870 0.27271 0.27936 0.28981 0.29613 0.29924 0.30323 0.30742 0.31483 0.32246 0.33082 0.33474 0.34349 0.34731 0.35440 0.36661 0.36805 0.37536 0.37745 0.38320 0.38851 0.39713 0.40308 0.40939 0.41767 0.42192 0.42897 0.43791 0.45035 0.45632 0.47039 0.47685 0.48266 0.48770 0.49283 0.49768 0.51342 0.52840 0.54498 0.57733 0.59275 0.59640 0.61487 0.62176 0.62741 0.64763 0.65918 0.70266 0.70945 0.72524 0.74659 0.76524 0.77776 0.81244 0.82887 0.83476 0.85047 0.87865 0.88826 0.91050 0.91252 0.93981 0.94473 0.96260 0.96423 0.98728 1.00678 1.00886 1.01658 1.03020 1.04776 1.06729 1.08035 1.10941 1.11944 1.13647 1.15271 1.16738 1.17068 1.18889 1.19699 1.20300 1.23668 1.28030 1.32273 1.35124 1.39400 1.40951 1.44005 1.48215 1.53251 1.72400 1.73841 22.29487 22.41926 22.50497 22.54630 22.55807 22.58545 22.58934 22.63266 22.66088 22.66544 22.67450 22.68474 22.68982 22.77025 31.50098 41.52030 41.57048 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 O O N 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 -0.449176 -0.259074 -0.454893 -0.032792 -0.124061 -0.447959 -0.449759 -0.401392 -0.386207 -0.614666 0.194766 0.488165 -0.453877 -0.352327 -0.197435 -0.214124 -0.256135 0.207716 0.225108 0.264173 0.184436 0.223631 0.179983 0.192592 0.206607 0.197490 0.204170 0.250717 0.234085 0.323052 0.309460 0.219379 0.308153 0.225624 0.226189 0.228382 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 O O N C C C C C C C C C C C C C C -0.126124 -0.259074 -0.145433 0.174923 0.101048 0.000649 -0.046145 -0.002193 0.015454 -0.129863 0.194766 0.488165 -0.234498 -0.044174 0.028189 0.012064 -0.027753 0.00000 4.53399505e-01 8.37149031e-01 -7.11035473e-01 2.25697166e+02 -6.69030590e+00 1.59734082e+02 1.94758884e+01 -2.83790691e+00 1.08535317e+02 -19.5954 -6.6411 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