Gaussian 09 GINC-KIMIK2022 CBGUSER 000266209 EM64L-G09RevD.01 4-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 280.2183999999998 0 1 AuxInfo=1/0/N:20,11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,4,3,2,1/CRV:4.3,5.3,8.3,11.3,12.3,13.2,14.2,15.2/rA:36SOOONN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s2s9;s3s10s12;s4s10;s5s7;s5s6;s6s15;s1s8s17;s7s8;s1;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15187.inp" -scrdir="/scratch/" chk=000266209.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 000266209 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 17 19 20 20 20 18 20 12 29 13 30 14 32 9 15 16 16 17 15 19 18 19 11 12 21 11 13 14 22 23 24 13 25 26 27 28 17 31 18 33 34 35 36 1.7376 1.7997 1.4326 0.9834 1.4243 1.0008 1.4526 0.9767 1.476 1.3989 1.4361 1.3367 1.402 1.3742 1.3554 1.3509 1.3807 1.5442 1.5547 1.1285 1.5428 1.5511 1.5332 1.1163 1.1056 1.1083 1.5497 1.1103 1.1126 1.1029 1.1062 1.4522 1.0842 1.4124 1.1022 1.0989 1.0988 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 12 13 14 9 9 15 16 15 18 5 5 5 11 11 12 11 11 11 13 13 14 9 9 9 10 10 23 2 2 2 9 9 13 3 3 3 10 10 12 4 4 4 10 10 27 5 5 7 5 5 6 6 6 15 1 1 8 7 7 8 1 1 1 34 34 35 1 2 3 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 29 30 32 15 16 16 17 19 19 11 12 21 12 21 21 13 14 22 14 22 22 10 23 24 23 24 24 9 13 25 13 25 25 10 12 26 12 26 26 10 27 28 27 28 28 7 17 17 6 31 31 15 18 18 8 17 17 8 33 33 34 35 36 35 36 36 104.515 109.9826 110.8326 109.9468 129.468 124.4263 105.9452 105.8852 114.1005 118.6977 113.7816 111.4437 106.9854 106.9028 109.8481 107.7422 105.5351 111.0476 110.7345 112.0536 109.548 107.9364 107.9841 109.8683 112.0425 110.4318 111.3892 105.1273 104.0506 110.9679 109.7645 105.8197 114.4265 111.5343 114.9635 106.1491 106.9621 105.7669 111.7015 111.207 104.1119 108.5187 109.0397 112.3237 112.5227 110.0536 131.0221 105.6715 123.3015 112.5919 121.3417 126.0662 109.8914 133.341 116.7675 120.5414 119.2266 120.232 126.9007 117.2475 115.8518 111.9605 111.9845 107.9543 107.11 108.8718 108.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 29 29 29 30 30 30 32 32 32 15 15 15 16 16 16 9 9 16 16 9 9 15 15 17 17 16 16 19 19 15 15 19 19 18 18 5 5 5 12 12 12 21 21 21 5 5 5 11 11 11 21 21 21 13 13 13 14 14 14 22 22 22 11 11 11 14 14 14 22 22 22 11 11 11 13 13 13 22 22 22 2 2 2 9 9 9 25 25 25 5 5 7 7 6 6 15 15 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 20 20 20 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 8 17 34 35 36 9 13 25 10 12 26 10 27 28 11 12 21 11 12 21 7 17 7 17 6 31 6 31 5 31 15 18 5 17 8 33 1 17 7 33 10 23 24 10 23 24 10 23 24 2 13 25 2 13 25 2 13 25 9 23 24 9 23 24 9 23 24 3 12 26 3 12 26 3 12 26 4 27 28 4 27 28 4 27 28 3 10 26 3 10 26 3 10 26 6 18 6 18 1 8 1 8 0.066 -179.9636 60.1382 -60.1857 179.9578 178.9942 -67.6241 56.1137 30.0065 146.5476 -94.6333 174.3397 -65.8416 54.0358 42.1163 -78.8437 163.6204 -143.155 95.885 -21.6509 -4.1791 176.6244 -179.6588 1.1447 -177.0032 2.8558 -1.2332 178.6258 0.7396 -179.1115 0.0245 179.9159 -179.1997 -0.1252 0.1268 -179.8993 179.918 -0.0522 -0.0412 179.9846 -122.8603 116.6383 0.1716 0.6066 -119.8948 123.6385 117.2412 -3.2602 -119.727 -101.5539 141.4253 18.216 133.5453 16.5245 -106.6848 15.5237 -101.4971 135.2935 -17.4637 102.6842 -140.8927 104.1738 -135.6783 -19.2552 -135.9252 -15.7772 100.6459 144.429 27.6702 -93.4559 23.4447 -93.3141 145.5598 -96.3198 146.9214 25.7953 170.4025 53.192 -71.667 -71.8534 170.9362 46.0771 48.8494 -68.3611 166.7799 97.8089 -139.6222 -18.1764 -149.9309 -27.362 94.0838 -24.9107 97.6582 -140.896 -0.7677 179.3208 179.9575 0.046 0.1919 -179.8376 -179.9226 0.048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12246 NPrTT= 61892 LenC2= 10678 LenP2D= 34273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.40D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00236 0.00374 0.00557 0.00615 0.00876 0.01034 0.01163 0.01197 0.01472 0.01664 0.01683 0.01765 0.01870 0.02051 0.02127 0.02145 0.02442 0.02552 0.03228 0.04117 0.04281 0.04528 0.04758 0.04838 0.05022 0.05194 0.05269 0.05498 0.05818 0.06002 0.06063 0.06176 0.06505 0.06915 0.07330 0.07861 0.09988 0.10428 0.10724 0.11012 0.12384 0.13350 0.13958 0.14832 0.15837 0.15945 0.16001 0.16004 0.16070 0.16236 0.16772 0.18271 0.18809 0.20133 0.22506 0.23186 0.23906 0.24228 0.24646 0.24965 0.25002 0.25148 0.25435 0.25647 0.26358 0.26999 0.27891 0.28496 0.29633 0.30449 0.30920 0.31939 0.32312 0.32597 0.32812 0.33066 0.33112 0.33357 0.33462 0.33784 0.33816 0.33949 0.34181 0.35483 0.36070 0.37186 0.38704 0.39741 0.41493 0.42106 0.43288 0.44508 0.45820 0.47264 0.48972 0.50358 0.50788 0.52073 0.52419 0.53770 0.55102 RFO step: Lambda=-1.82370771D-07. 1 2 0.00080621 0.00000039 0.00000037 0.00000019 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 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 3.41361 3.55814 2.75623 1.87367 2.75216 1.89898 2.81423 1.86709 2.78613 2.64099 2.65328 2.54088 2.65441 2.58121 2.57915 2.57892 2.58851 2.96587 2.91342 2.08832 2.96159 2.94942 2.91032 2.08677 2.08412 2.08471 2.91478 2.09588 2.09840 2.09382 2.09209 2.70984 2.05640 2.68323 2.06717 2.07581 2.07583 2.08055 1.74466 1.87813 1.87914 1.92651 2.22583 2.20761 1.84903 1.81365 1.95929 2.07549 1.98960 1.98738 1.85177 1.83815 1.92851 1.86577 1.80619 1.92762 1.94609 1.97624 1.92805 1.88046 1.86276 1.92469 1.92491 1.94218 1.93642 1.87363 1.90497 1.98135 1.93404 1.80015 1.93505 1.90441 2.04771 1.94005 1.87267 1.81310 1.90277 1.88179 1.86479 1.91126 1.93516 1.91258 1.94162 1.89817 2.24694 1.84044 2.19580 1.98842 2.11738 2.17732 1.93316 2.32338 2.02663 2.09849 2.10124 2.08346 2.22568 2.03465 2.02285 1.91577 1.91612 1.83546 1.91545 1.93972 1.93988 0.00131 -3.13948 1.05791 -1.04902 -3.13734 -2.99540 -0.99820 1.15200 -0.09376 1.98861 -2.24108 3.12943 -1.08370 1.01095 1.00075 -1.10893 3.12706 -2.18754 1.98595 -0.06124 -0.02470 3.11406 -3.12725 0.01151 -3.11459 0.01580 -0.01151 3.11888 0.00599 -3.12396 0.00181 3.13694 3.14069 0.00247 0.00237 -3.13760 3.14141 -0.00097 -0.00315 3.13684 -2.37531 1.79606 -0.27032 -0.18436 -2.29617 1.92063 1.82450 -0.28732 -2.35370 -1.41255 2.75894 0.72263 2.67830 0.56661 -1.46970 0.62653 -1.48517 2.76171 -0.26441 1.83622 -2.36202 1.85591 -2.32665 -0.24170 -2.33701 -0.23638 1.84857 2.76677 0.61818 -1.38454 0.67947 -1.46912 2.81135 -1.43139 2.70321 0.70049 -3.10606 1.10793 -0.99169 -1.08981 3.12417 1.02456 1.04773 -1.02147 -3.12108 1.26530 -2.80023 -0.78265 -2.95897 -0.74132 1.27626 -0.90106 1.31659 -2.94901 -0.00861 3.13823 3.13025 -0.00609 0.01096 -3.12983 -3.13736 0.00503 -0.00005 -0.00004 -0.00006 0.00000 -0.00008 0.00005 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00006 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00005 0.00002 -0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00015 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00009 0.00003 0.00003 0.00008 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00013 0.00008 -0.00003 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 0.00007 -0.00001 0.00011 -0.00008 0.00002 0.00002 -0.00008 0.00002 -0.00001 0.00011 -0.00016 0.00014 -0.00013 0.00005 -0.00006 -0.00006 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0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00017 -0.00012 0.00018 0.00021 0.00019 -0.00128 -0.00132 -0.00141 0.00038 0.00069 0.00037 -0.00041 -0.00055 -0.00050 -0.00016 -0.00043 -0.00009 -0.00011 -0.00038 -0.00004 -0.00004 0.00015 -0.00007 0.00012 -0.00039 -0.00014 -0.00034 -0.00009 0.00041 0.00015 -0.00032 -0.00005 0.00033 0.00010 -0.00033 0.00021 -0.00008 -0.00012 0.00036 -0.00019 0.00022 0.00027 0.00033 0.00037 0.00042 0.00048 0.00026 0.00030 0.00037 -0.00042 -0.00052 -0.00022 -0.00061 -0.00070 -0.00041 -0.00069 -0.00078 -0.00049 0.00001 -0.00001 -0.00016 0.00003 0.00002 -0.00014 0.00000 -0.00002 -0.00017 -0.00021 -0.00037 -0.00037 -0.00007 -0.00022 -0.00023 -0.00012 -0.00027 -0.00028 -0.00028 -0.00022 -0.00021 -0.00028 -0.00023 -0.00021 -0.00028 -0.00022 -0.00021 0.00069 0.00077 0.00101 0.00061 0.00069 0.00092 0.00055 0.00062 0.00086 0.00012 -0.00009 0.00031 0.00009 -0.00040 -0.00036 -0.00012 -0.00008 -0.00025 -0.00023 -0.00021 -0.00003 -0.00018 0.00003 -0.00006 0.00003 -0.00004 0.00005 0.00009 -0.00004 -0.00005 0.00003 -0.00004 0.00003 0.00000 0.00003 0.00012 0.00007 -0.00013 -0.00007 -0.00002 0.00004 -0.00004 0.00006 0.00020 0.00005 0.00004 0.00001 0.00003 -0.00004 0.00000 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00055 -0.00005 -0.00017 0.00013 -0.00012 0.00000 0.00005 0.00001 0.00000 0.00003 -0.00003 -0.00007 0.00014 0.00015 -0.00023 0.00016 -0.00025 0.00010 0.00009 -0.00013 0.00004 0.00007 0.00009 -0.00007 0.00007 -0.00013 -0.00004 -0.00017 0.00008 0.00017 -0.00006 0.00014 -0.00017 -0.00008 -0.00014 -0.00004 0.00035 0.00009 -0.00018 0.00002 0.00001 0.00004 -0.00011 -0.00002 0.00006 0.00006 -0.00002 -0.00004 -0.00005 -0.00008 0.00014 0.00003 -0.00008 0.00005 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00006 0.00003 0.00004 0.00009 -0.00007 -0.00005 -0.00003 0.00000 -0.00022 0.00020 0.00024 0.00021 -0.00098 -0.00112 -0.00115 0.00165 0.00195 0.00162 -0.00033 -0.00044 -0.00034 0.00001 -0.00018 0.00017 0.00013 -0.00005 0.00030 0.00008 0.00006 -0.00002 -0.00003 -0.00079 -0.00008 -0.00069 0.00002 0.00109 0.00036 -0.00108 -0.00042 -0.00004 -0.00002 -0.00009 -0.00013 -0.00014 0.00007 0.00007 0.00011 -0.00047 -0.00065 -0.00062 -0.00039 -0.00057 -0.00054 -0.00051 -0.00069 -0.00066 -0.00017 -0.00014 0.00002 -0.00029 -0.00027 -0.00010 -0.00043 -0.00040 -0.00024 0.00078 0.00098 0.00090 0.00085 0.00105 0.00096 0.00080 0.00100 0.00091 -0.00083 -0.00088 -0.00088 -0.00067 -0.00072 -0.00072 -0.00069 -0.00074 -0.00074 -0.00074 -0.00071 -0.00070 -0.00065 -0.00062 -0.00061 -0.00073 -0.00070 -0.00069 0.00089 0.00095 0.00113 0.00069 0.00074 0.00093 0.00074 0.00079 0.00098 0.00070 0.00017 0.00069 0.00015 -0.00064 -0.00086 0.00005 -0.00017 3.41336 3.55791 2.75602 1.87364 2.75198 1.89901 2.81417 1.86711 2.78609 2.64104 2.65338 2.54084 2.65436 2.58124 2.57911 2.57895 2.58851 2.96590 2.91354 2.08839 2.96146 2.94935 2.91030 2.08681 2.08408 2.08477 2.91498 2.09593 2.09844 2.09383 2.09212 2.70980 2.05640 2.68327 2.06720 2.07582 2.07584 2.08055 1.74464 1.87868 1.87909 1.92634 2.22595 2.20749 1.84902 1.81369 1.95931 2.07549 1.98964 1.98734 1.85170 1.83829 1.92866 1.86554 1.80635 1.92737 1.94619 1.97632 1.92792 1.88051 1.86283 1.92478 1.92485 1.94225 1.93630 1.87359 1.90480 1.98143 1.93421 1.80009 1.93518 1.90424 2.04764 1.93991 1.87263 1.81344 1.90286 1.88161 1.86481 1.91127 1.93519 1.91247 1.94160 1.89823 2.24700 1.84042 2.19576 1.98837 2.11730 2.17747 1.93319 2.32330 2.02668 2.09852 2.10125 2.08341 2.22570 2.03469 2.02280 1.91580 1.91617 1.83554 1.91538 1.93966 1.93985 0.00130 -3.13970 1.05811 -1.04878 -3.13713 -2.99639 -0.99932 1.15084 -0.09211 1.99056 -2.23946 3.12910 -1.08414 1.01062 1.00077 -1.10911 3.12723 -2.18741 1.98590 -0.06095 -0.02462 3.11412 -3.12726 0.01148 -3.11538 0.01572 -0.01220 3.11890 0.00708 -3.12360 0.00073 3.13652 3.14065 0.00245 0.00228 -3.13773 3.14127 -0.00090 -0.00308 3.13694 -2.37578 1.79541 -0.27094 -0.18474 -2.29674 1.92010 1.82399 -0.28801 -2.35435 -1.41272 2.75880 0.72265 2.67801 0.56634 -1.46981 0.62610 -1.48557 2.76147 -0.26363 1.83720 -2.36112 1.85676 -2.32560 -0.24073 -2.33621 -0.23538 1.84948 2.76593 0.61730 -1.38542 0.67880 -1.46983 2.81063 -1.43208 2.70247 0.69975 -3.10680 1.10722 -0.99238 -1.09047 3.12355 1.02395 1.04700 -1.02217 -3.12177 1.26620 -2.79928 -0.78151 -2.95829 -0.74058 1.27719 -0.90032 1.31739 -2.94803 -0.00791 3.13840 3.13094 -0.00594 0.01032 -3.13069 -3.13731 0.00486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.003581 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.908319e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 16 17 19 20 20 20 18 20 12 29 13 30 14 32 9 15 16 16 17 15 19 18 19 11 12 21 11 13 14 22 23 24 13 25 26 27 28 17 31 18 33 34 35 36 1.8064 1.8829 1.4585 0.9915 1.4564 1.0049 1.4892 0.988 1.4744 1.3976 1.4041 1.3446 1.4047 1.3659 1.3648 1.3647 1.3698 1.5695 1.5417 1.1051 1.5672 1.5608 1.5401 1.1043 1.1029 1.1032 1.5424 1.1091 1.1104 1.108 1.1071 1.434 1.0882 1.4199 1.0939 1.0985 1.0985 1.101 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 18 12 13 14 9 9 15 16 15 18 5 5 5 11 11 12 11 11 11 13 13 14 9 9 9 10 10 23 2 2 2 9 9 13 3 3 3 10 10 12 4 4 4 10 10 27 5 5 7 5 5 6 6 6 15 1 1 8 7 7 8 1 1 1 34 34 35 1 2 3 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 29 30 32 15 16 16 17 19 19 11 12 21 12 21 21 13 14 22 14 22 22 10 23 24 23 24 24 9 13 25 13 25 25 10 12 26 12 26 26 10 27 28 27 28 28 7 17 17 6 31 31 15 18 18 8 17 17 8 33 33 34 35 36 35 36 36 99.9616 107.6088 107.6666 110.3808 127.5304 126.4868 105.9413 103.9144 112.2592 118.9169 113.9959 113.8684 106.0985 105.3184 110.4956 106.9009 103.4868 110.4446 111.5027 113.2299 110.4691 107.7426 106.7283 110.2764 110.2893 111.2786 110.9489 107.3512 109.1468 113.5229 110.8123 103.141 110.8699 109.1145 117.3253 111.1565 107.2961 103.8828 109.0206 107.8187 106.8447 109.5072 110.8764 109.5828 111.2467 108.7574 128.74 105.4496 125.8103 113.928 121.3171 124.7515 110.7621 133.1199 116.1171 120.2344 120.3921 119.3735 127.522 116.577 115.9009 109.7655 109.7857 105.1638 109.7474 111.1375 111.1472 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 18 18 18 29 29 29 30 30 30 32 32 32 15 15 15 16 16 16 9 9 16 16 9 9 15 15 17 17 16 16 19 19 15 15 19 19 18 18 5 5 5 12 12 12 21 21 21 5 5 5 11 11 11 21 21 21 13 13 13 14 14 14 22 22 22 11 11 11 14 14 14 22 22 22 11 11 11 13 13 13 22 22 22 2 2 2 9 9 9 25 25 25 5 5 7 7 6 6 15 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 18 18 20 20 20 12 12 12 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 8 17 34 35 36 9 13 25 10 12 26 10 27 28 11 12 21 11 12 21 7 17 7 17 6 31 6 31 5 31 15 18 5 17 8 33 1 17 7 33 10 23 24 10 23 24 10 23 24 2 13 25 2 13 25 2 13 25 9 23 24 9 23 24 9 23 24 3 12 26 3 12 26 3 12 26 4 27 28 4 27 28 4 27 28 3 10 26 3 10 26 3 10 26 6 18 6 18 1 8 1 0.075 -179.8791 60.6139 -60.1046 -179.7563 -171.6239 -57.1926 66.0045 -5.3723 113.939 -128.4045 179.3031 -62.0913 57.9235 57.339 -63.5372 179.1671 -125.3371 113.7867 -3.509 -1.4153 178.4223 -179.178 0.6596 -178.4529 0.9053 -0.6597 178.6985 0.343 -178.9897 0.1037 179.7333 179.9486 0.1416 0.136 -179.7713 179.9897 -0.0557 -0.1803 179.7275 -136.0952 102.9065 -15.4883 -10.5629 -131.5611 110.0441 104.5362 -16.4621 -134.8569 -80.9331 158.0758 41.4037 153.4554 32.4643 -84.2077 35.8974 -85.0937 158.2343 -15.1496 105.2076 -135.3335 106.3357 -133.3071 -13.8482 -133.9009 -13.5437 105.9152 158.5242 35.419 -79.3284 38.9309 -84.1742 161.0783 -82.0125 154.8824 40.135 -177.9641 63.4795 -56.8194 -62.4417 179.0019 58.703 60.0306 -58.5258 -178.8247 72.4966 -160.4414 -44.8423 -169.5367 -42.4747 73.1244 -51.6268 75.4352 -168.9657 -0.4936 179.8075 179.3502 -0.3487 0.6282 -179.3263 -179.7575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.2183999999998 AuxInfo=1/0/N:20,11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,4,3,2,1/CRV:4.3,5.3,8.3,11.3,12.3,13.2,14.2,15.2/rA:36SOOONN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s2s9;s3s10s12;s4s10;s5s7;s5s6;s6s15;s1s8s17;s7s8;s1;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.759104 0.000000 8.681648 3.194253 0.000000 9.016464 5.363318 2.689938 0.000000 4.985372 3.247694 4.591164 5.409564 0.000000 3.261109 4.876690 6.606550 7.504756 2.307383 0.000000 4.582650 5.036127 4.751222 4.496371 2.523612 3.645283 0.000000 2.688875 6.931633 6.932444 6.704196 4.121657 3.756898 2.447606 0.000000 6.447232 2.356057 3.642354 4.618801 1.475981 3.709053 3.241619 5.319496 0.000000 8.038030 3.637349 2.509900 2.355103 3.601439 5.886941 3.714117 6.161164 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0.26457 0.50327 0.24220 0.51141 0.23320 0.51518 0.24454 0.50833 0.22878 0.51091 0.21831 0.51469 0.24456 0.51871 0.26928 0.51177 0.22979 0.48877 0.15582 0.46230 0.16583 0.51124 0.20870 0.49258 0.15155 0.51210 0.24915 0.50516 0.21372 0.50522 0.21385 0.50599 0.24109 1.6761 2.3353 1.4747 3.2307 -125.3841 -116.4477 -124.8959 -8.4185 2.3487 -1.7947 -3.1416 5.7949 -2.6533 -8.4185 2.3487 -1.7947 -14.3743 52.4364 18.5441 61.9104 58.2840 14.3312 31.0566 -5.7955 9.6889 3.6508 -6611.3345 -1528.8293 -559.5152 -154.5342 77.3557 328.1839 -160.2632 35.3255 -100.7572 -1421.6069 -1309.3693 -367.4861 -80.5122 -4.8866 13.8721 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 0 280.2183999999998 AuxInfo=1/0/N:20,11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,4,3,2,1/CRV:4.3,5.3,8.3,11.3,12.3,13.2,14.2,15.2/rA:36SOOONN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s2s9;s3s10s12;s4s10;s5s7;s5s6;s6s15;s1s8s17;s7s8;s1;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.520343 0.000000 9.339280 3.092587 0.000000 9.444623 5.181059 2.665104 0.000000 5.051215 3.158766 4.910678 5.580114 0.000000 3.336767 4.831682 7.086656 7.758597 2.304486 0.000000 4.669396 4.499927 5.077830 4.777023 2.491601 3.649762 0.000000 2.758293 6.407112 7.409266 7.050100 4.097092 3.768687 2.452826 0.000000 6.504418 2.445254 3.736141 4.628142 1.474357 3.716871 3.152309 5.257688 0.000000 8.298829 3.761403 2.577579 2.432868 3.720902 6.006246 3.939760 6.377727 2.517007 0.000000 7.189209 3.721464 3.794675 3.836290 2.553235 4.729323 3.335226 5.601269 1.569470 1.567204 0.000000 7.162014 1.458532 2.474196 3.960684 2.527870 4.645022 3.437781 5.649616 1.541716 2.443426 2.473580 0.000000 8.502283 2.510416 1.456380 2.981738 3.745167 6.001468 4.359622 6.757609 2.416040 1.560768 2.456229 1.542433 0.000000 8.166397 4.612657 2.979133 1.489224 4.295030 6.439162 3.530193 5.871684 3.478430 1.540075 2.552277 3.202768 2.589204 0.000000 4.109709 4.035293 5.391812 5.604391 1.397552 2.336112 1.365920 2.722328 2.576298 4.214929 3.217792 3.243969 4.438250 4.289273 0.000000 4.623086 3.794163 6.088352 6.966894 1.404057 1.344578 3.576732 4.501428 2.570409 5.005320 3.726980 3.626144 4.907848 5.687684 2.236604 0.000000 2.806154 4.940399 6.720844 7.028570 2.253262 1.404654 2.492817 2.404059 3.698432 5.605677 4.473991 4.450021 5.761909 5.710476 1.433984 2.165475 0.000000 1.806406 6.099772 7.629227 7.638521 3.575770 2.591475 2.863136 1.364706 4.950606 6.556926 5.544396 5.545878 6.812421 6.366129 2.421791 3.572798 1.419906 0.000000 4.029855 5.685578 6.239772 5.698424 3.625088 4.104803 1.364825 1.369779 4.486227 5.205533 4.637560 4.727615 5.660753 4.558456 2.267339 4.437362 2.723786 2.355107 0.000000 1.882887 8.769683 10.190984 9.943946 6.400725 5.059888 5.312112 2.899085 7.768456 9.199385 8.261209 8.267909 9.514084 8.763470 5.211291 6.254644 4.196095 2.825796 4.247958 0.000000 7.037028 2.477527 4.185546 5.409474 2.073291 3.935290 4.189808 6.133640 1.105092 3.146439 2.213373 2.142132 2.828911 4.366581 3.411324 2.617413 4.283646 5.642524 5.488517 8.463806 0.000000 9.268058 4.562438 3.035307 2.639609 4.640658 6.901331 4.958156 7.367535 3.366119 1.104271 2.223565 3.389138 2.204733 2.151224 5.216551 5.842202 6.576339 7.545007 6.191563 10.175899 3.758321 0.000000 7.765924 4.342360 4.492295 4.559209 3.164779 5.134205 4.293120 6.411204 2.208904 2.219673 1.102870 3.299546 3.100573 3.383782 4.006445 4.058974 5.096986 6.231345 5.548039 8.937146 2.357297 2.384550 0.000000 6.574912 4.464638 4.501761 4.011354 2.590232 4.522323 2.715590 4.845923 2.209304 2.215725 1.103183 3.146852 3.316278 2.550441 2.799900 3.783395 4.027602 4.912986 3.882397 7.505064 3.020564 2.880515 1.777364 0.000000 6.696518 2.122953 2.662091 3.725873 2.685869 4.638672 2.760776 4.927168 2.196651 2.791810 2.928823 1.109093 2.174753 2.983486 2.895054 3.883822 4.142428 5.021370 3.932341 7.609049 3.053899 3.853522 3.937806 3.263465 0.000000 9.130268 2.640871 2.077427 3.825237 4.169014 6.355299 5.246028 7.605157 2.726762 2.190596 2.840386 2.158789 1.110425 3.509583 5.111926 5.132797 6.341904 7.513608 6.585652 10.282920 2.693396 2.417107 3.119705 3.876388 3.071214 0.000000 8.262957 5.552366 4.043218 2.132477 4.713510 6.729332 3.770095 5.933607 4.044457 2.177929 2.814827 4.106830 3.539313 1.108004 4.590347 6.064707 5.942855 6.495814 4.647342 8.766561 4.916812 2.470375 3.454908 2.487788 3.908102 4.337359 0.000000 7.298063 4.321702 3.179936 2.149062 3.820867 5.814549 2.629663 4.926884 3.314134 2.198453 2.784997 2.936818 2.849868 1.107086 3.553795 5.219279 4.949871 5.491982 3.595239 7.825561 4.343384 3.086932 3.805311 2.592139 2.369321 3.904534 1.800612 0.000000 8.206464 0.991505 2.743349 5.108757 4.050967 5.705280 5.044196 6.957800 3.296071 4.103644 4.393035 1.996337 2.661054 4.817063 4.772457 4.740608 5.713377 6.770324 6.169295 9.347648 3.394542 4.851652 5.059440 5.140644 2.409256 2.825084 5.848670 4.536464 0.000000 9.529290 3.947886 1.004896 1.756448 5.303373 7.507132 5.047176 7.381271 4.194500 2.517003 3.934947 3.078480 2.004781 2.447094 5.592970 6.586974 6.980695 7.766218 6.119955 10.228599 4.795483 2.887640 4.674528 4.470181 3.026497 2.770635 3.463622 2.766775 3.652293 0.000000 5.491528 3.818335 6.326772 7.467326 2.178042 2.158733 4.572222 5.585018 2.857895 5.334780 4.069762 3.921784 5.096828 6.251037 3.272156 1.088198 3.224636 4.609775 5.506805 7.209840 2.454018 6.053489 4.178898 4.350668 4.426226 5.086918 6.667041 5.916203 4.789007 6.935686 0.000000 9.596828 5.905887 3.432915 0.988020 6.158010 8.228483 4.969181 7.056280 5.366785 3.310156 4.583966 4.685847 3.877313 2.053976 5.975583 7.559862 7.361682 7.802781 5.687417 9.910066 6.230605 3.553301 5.356864 4.572028 4.257517 4.777836 2.428495 2.423520 5.790646 2.472048 8.153624 0.000000 4.851241 6.326034 6.410020 5.505258 4.554245 5.198049 2.096494 2.093313 5.215264 5.474935 5.161734 5.280527 6.017223 4.537290 3.263927 5.479400 3.817097 3.321707 1.093899 4.696583 6.275166 6.407906 6.107145 4.368400 4.385111 7.023399 4.543004 3.570661 6.691610 6.130573 6.533456 5.307971 0.000000 2.480076 8.538846 9.852206 9.642675 6.475743 5.353486 5.169496 2.787856 7.775166 9.104307 8.320200 8.070455 9.318711 8.573114 5.228717 6.464126 4.372752 3.002967 4.031021 1.098470 8.533244 10.122571 9.099761 7.607142 7.307816 10.147317 8.663456 7.567219 9.017011 9.870459 7.450709 9.550051 4.351731 0.000000 2.480361 9.018689 10.183626 9.664130 6.470169 5.356969 5.161259 2.779442 7.775497 8.990351 8.059891 8.350642 9.478987 8.463003 5.222300 6.465892 4.369989 2.998541 4.022508 1.098482 8.528444 9.911888 8.706423 7.200406 7.687254 10.276485 8.335408 7.579592 9.616618 10.131974 7.458455 9.584831 4.343979 1.796855 0.000000 2.417011 9.676524 11.231839 11.040258 7.311518 5.751096 6.383166 3.991749 8.718127 10.246091 9.257039 9.252560 10.536543 9.849812 6.192708 7.019411 5.068028 3.773992 5.346377 1.100979 9.351038 11.218120 9.888996 8.513155 8.625165 11.272780 9.845428 8.917459 10.265788 11.298176 7.907687 11.010866 5.787873 1.814118 1.814233 0.000000 0.6624590 0.1614423 0.1426400 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61892 LenC2= 10634 LenP2D= 34054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.13D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1308.03818261352 -1308.05279321035 -0.014610596825 -1308.30254526048 -0.249752050132 -1308.31059557113 -0.008050310653 -1308.34676492010 -0.036169348969 -1308.35055951406 -0.003794593952 -1308.35081662864 -0.000257114583 -1308.35086211204 -0.000045483402 -1308.35086530350 -0.000003191461 -1308.35089703530 -0.000031731797 -1308.35089705855 -0.000000023255 -1308.35089726078 -0.000000202229 -1308.35089748033 -0.000000219545 -1308.35089749133 -0.000000010997 -1308.35089749250 -0.000000001174 -1308.35089749266 -0.000000000159 -1308.35089749264 0.000000000023 -1308.35089749 17 1.303694853744e+03 -6.550205072247e+03 2.199356989199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.59425970e-01 9.18777168e-01 5.80172032e-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 16 8 8 8 7 7 7 7 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 -0.021530655 -0.036359254 -0.009420125 -0.000157928 -0.023501729 -0.013885101 0.008885479 0.020644814 -0.022290601 0.022911461 0.005948511 -0.006084282 -0.011779110 -0.011757024 -0.002347502 -0.009128707 -0.003015889 -0.002440334 0.008715149 -0.007463399 -0.000105068 0.011762057 0.015739500 0.004444242 -0.003513600 -0.004149484 -0.000751919 0.003416161 0.000623294 0.009717877 -0.001841897 -0.001499651 0.016610124 0.007116175 -0.006119180 0.013438894 -0.006366939 0.000373306 0.002908895 -0.002397794 -0.002638810 -0.003215216 -0.016214466 0.003331570 -0.000608618 0.009073696 0.022249895 0.006497484 0.024932601 -0.007830013 0.002035728 0.013956862 0.001890648 0.002294170 -0.009907072 -0.000190861 -0.001530331 -0.007711845 0.030188840 0.004108447 -0.003488770 0.014044164 -0.005933951 -0.006355537 0.003511950 -0.002442913 0.000186499 -0.001185348 -0.001848591 0.001729115 -0.001131311 -0.003884387 0.001493478 0.005048770 0.007191554 -0.006847817 -0.005483797 0.006046690 -0.004521029 -0.004155078 0.002532054 -0.002909163 -0.003575129 0.004453406 0.002542745 0.000592071 -0.004910430 -0.002373891 -0.002705313 0.002882150 0.001045950 -0.002241387 -0.000177012 -0.000499881 0.011196310 -0.001525361 -0.000923491 -0.005395412 -0.001064271 0.001398934 -0.000131523 -0.001763374 0.000869568 -0.000773505 0.001992694 -0.001566338 -0.004080547 -0.000925022 0.036359254 0.009439187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1308.37061626742 -1308.37062770629 -0.000011438865 -1308.37062755775 0.000000148534 -1308.37062787736 -0.000000319602 -1308.37062788507 -0.000000007715 -1308.37062788794 -0.000000002869 -1308.37062788828 -0.000000000341 -1308.37062788831 -0.000000000025 -1308.37062788828 0.000000000025 -1308.37062789 9 1.303243178341e+03 -6.516782829235e+03 2.182718413962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102731 -18.792881 -18.762892 -18.740501 -14.078385 -14.023556 -14.014658 -14.010256 -9.988656 -9.987650 -9.978843 -9.976408 -9.968091 -9.961340 -9.954535 -9.952281 -9.951461 -9.925276 -9.921377 -9.921164 -7.703706 -5.726862 -5.721189 -5.713707 -0.968246 -0.955802 -0.936957 -0.911719 -0.909612 -0.851935 -0.825057 -0.773165 -0.741051 -0.707908 -0.692998 -0.652210 -0.634193 -0.617562 -0.602297 -0.589903 -0.558924 -0.529964 -0.525968 -0.509380 -0.489019 -0.479726 -0.476574 -0.461084 -0.434482 -0.429839 -0.425508 -0.412273 -0.406903 -0.398576 -0.392153 -0.389894 -0.383911 -0.372213 -0.365314 -0.357998 -0.353137 -0.340026 -0.334283 -0.323737 -0.316031 -0.305349 -0.298336 -0.290460 -0.276741 -0.268211 -0.251666 -0.247460 -0.242000 -0.238919 -0.227295 -0.212500 -0.204154 -0.202749 -0.084458 -0.055141 -0.018279 -0.000654 0.006669 0.029265 0.043700 0.054472 0.069764 0.073746 0.079002 0.087201 0.097039 0.102374 0.107749 0.114851 0.127856 0.129885 0.134029 0.141696 0.147876 0.152364 0.157801 0.162811 0.165079 0.170670 0.172181 0.181237 0.188531 0.192820 0.201655 0.209247 0.224037 0.228180 0.230542 0.237535 0.239060 0.242902 0.249308 0.258429 0.268934 0.275457 0.277798 0.282972 0.295898 0.303687 0.309074 0.312816 0.317000 0.327624 0.331788 0.338833 0.352599 0.356584 0.367616 0.374720 0.386462 0.388922 0.394231 0.404318 0.410756 0.419937 0.430328 0.434266 0.444053 0.452738 0.458341 0.465306 0.471903 0.481863 0.506990 0.509561 0.527305 0.531345 0.540262 0.549915 0.574063 0.585588 0.589426 0.608604 0.613622 0.627793 0.633036 0.652089 0.659348 0.677724 0.678471 0.693387 0.701069 0.729964 0.738891 0.755904 0.786045 0.795399 0.802739 0.817448 0.830834 0.840952 0.844285 0.851963 0.856774 0.868417 0.885862 0.919204 0.932606 0.954974 0.958397 0.968002 0.972217 0.985238 1.009079 1.025596 1.059575 1.067616 1.069883 1.075733 1.085726 1.114675 1.129139 1.133200 1.155432 1.164619 1.173437 1.202227 1.210700 1.238432 1.265674 1.310085 1.326183 1.355542 1.416006 1.436244 1.464935 1.499873 1.579717 1.652285 1.754271 1.786066 5.112301 5.131972 5.220219 7.446673 22.352900 22.430570 22.453714 22.491523 22.519784 22.546322 22.585633 22.597974 22.615873 22.647159 22.671373 22.714814 31.489973 31.512831 31.525014 31.556302 41.460108 41.533304 41.571972 191.703177 121.096044 29.119040 29.117998 29.117792 22.044191 22.045543 22.045741 22.046906 15.952808 15.954927 15.954859 15.955987 15.957912 15.959114 15.957810 15.951204 15.958604 15.957478 15.956988 15.956295 18.392821 17.452912 17.461748 17.472376 1.788405 2.509070 2.460990 1.871751 2.586056 1.986307 2.057633 1.606710 1.959038 1.835123 1.674271 1.658479 1.617050 1.673364 1.764275 1.678379 1.721767 1.494330 1.744878 1.366385 1.540375 1.597818 1.592111 1.538729 1.321460 1.343352 1.351776 1.508946 1.221176 1.434922 1.404174 1.373818 1.259111 1.305736 1.535576 1.427714 1.515846 1.481408 1.589251 1.478245 1.490191 1.647006 1.916563 2.084400 2.004113 2.036871 1.653202 1.766190 2.051146 1.925219 2.257584 1.982416 1.872529 2.171255 1.767354 1.878673 1.977302 1.962194 1.533325 2.441029 1.580776 1.560598 1.354310 1.577523 1.979506 1.738250 1.676238 1.509775 1.238904 1.299308 1.531236 1.741667 1.548537 1.695090 1.650239 1.584068 1.735629 1.858049 0.950641 1.712153 1.613732 1.558647 1.585709 1.909055 1.844535 1.839766 1.883094 1.603944 2.093185 1.335800 1.529147 1.350122 1.636827 1.492555 1.602975 1.661454 1.726385 1.549618 1.609595 1.346393 1.755997 1.970751 1.622590 1.346134 1.536255 1.573669 2.107409 2.187744 1.883841 1.963295 2.390188 2.152173 1.967879 2.179762 2.316584 2.596555 2.153232 2.342475 1.884920 1.904442 2.374456 3.009756 2.806085 1.930420 2.298984 2.203948 2.208980 2.029060 3.090130 2.299436 2.193685 2.347699 2.968701 2.407620 2.345193 2.317352 2.366817 2.398539 2.361904 2.273471 2.550164 2.417128 2.095723 2.087059 2.254038 2.284023 2.617525 2.565578 2.551010 2.548108 2.730422 2.739688 2.968136 2.764913 2.879024 2.723804 2.715619 2.869245 2.857771 2.871584 2.869808 2.685497 2.941846 2.816716 2.716242 2.930666 2.872010 2.603368 2.811334 2.830026 2.968843 2.841681 2.900587 2.890717 2.760918 2.806442 2.864293 2.938538 2.725632 2.939505 2.910861 3.042723 2.927863 3.265193 4.067623 3.988374 3.603103 3.724841 3.909229 4.685795 4.874402 5.107921 13.839452 13.880674 13.875924 29.777832 57.408046 57.415554 57.403486 57.398244 57.406124 57.392701 57.404197 57.411329 57.403272 57.374597 57.376011 57.394664 80.072180 80.072110 80.068974 80.069383 105.849914 105.847705 105.844378 495.269055 1.303243178341D+03 PT5157.400S Sun Mar 4 07:03:29 2018 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 S O O O N N N N 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 0.350096 -0.451697 -0.463904 -0.476947 -0.197890 -0.045999 -0.033993 0.002499 -0.068573 -0.116249 -0.561494 -0.124447 -0.172808 -0.413640 0.116691 -0.204402 0.078817 -0.375263 -0.387070 -0.865725 0.254525 0.255382 0.240281 0.262893 0.270784 0.240742 0.212011 0.258441 0.355402 0.371877 0.280062 0.355869 0.238750 0.281121 0.280937 0.252919 0.00000 -14.02356 -14.01466 -14.01026 -9.98866 -9.98765 -9.97884 -9.97641 -9.96809 -9.96134 -9.95454 -9.95228 -9.95146 -9.92528 -9.92138 -9.92116 -7.70371 -5.72686 -5.72119 -5.71371 -0.96825 -0.95580 -0.93696 -0.91172 -0.90961 -0.85193 -0.82506 -0.77317 -0.74105 -0.70791 -0.69300 -0.65221 -0.63419 -0.61756 -0.60230 -0.58990 -0.55892 -0.52996 -0.52597 -0.50938 -0.48902 -0.47973 -0.47657 -0.46108 -0.43448 -0.42984 -0.42551 -0.41227 -0.40690 -0.39858 -0.39215 -0.38989 -0.38391 -0.37221 -0.36531 -0.35800 -0.35314 -0.34003 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0.95840 0.96800 0.97222 0.98524 1.00908 1.02560 1.05958 1.06762 1.06988 1.07573 1.08573 1.11467 1.12914 1.13320 1.15543 1.16462 1.17344 1.20223 1.21070 1.23843 1.26567 1.31008 1.32618 1.35554 1.41601 1.43624 1.46493 1.49987 1.57972 1.65229 1.75427 1.78607 5.11230 5.13197 5.22022 7.44667 22.35290 22.43057 22.45371 22.49152 22.51978 22.54632 22.58563 22.59797 22.61587 22.64716 22.67137 22.71481 31.48997 31.51283 31.52501 31.55630 41.46011 41.53330 41.57197 191.70318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10273 -18.79288 -18.76289 -18.74050 -14.07838 -14.02356 -14.01466 -14.01026 -9.98866 -9.98765 -9.97884 -9.97641 -9.96809 -9.96134 -9.95454 -9.95228 -9.95146 -9.92528 -9.92138 -9.92116 -7.70371 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0.51582 0.24083 0.50524 0.21282 0.50529 0.21386 0.50597 0.25085 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 S O O O N N N N 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 0.281924 -0.452679 -0.470875 -0.495455 -0.194185 -0.052402 -0.049474 0.003845 -0.058606 -0.117479 -0.512525 -0.113431 -0.179491 -0.415913 0.132900 -0.206680 0.097905 -0.357378 -0.390424 -0.824261 0.246610 0.249093 0.239553 0.251308 0.249770 0.229611 0.214468 0.264255 0.361460 0.380128 0.272242 0.366854 0.243357 0.281941 0.280851 0.243183 0.00000 6.04238669e-01 1.29661875e+00 1.07099068e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5358 3.2957 2.7222 4.5421 -132.7342 -114.9363 -126.0018 -5.8805 8.4249 -3.7854 -8.1768 9.6211 -1.4444 -5.8805 8.4249 -3.7854 -48.0429 61.1966 19.9241 80.8664 77.4548 35.8717 32.2160 10.5482 18.4056 -4.7856 -7415.9540 -1370.1611 -558.0264 -181.4607 244.2902 212.8995 -118.7488 72.8656 -70.9776 -1436.7067 -1409.0850 -377.5870 -54.1908 34.2872 10.0745 0 -1308.3706279 4.156E-9 3.774E-5 -6.0792166,7.1530784,-1.0738618,-4.3719801,6.2637013,-2.8143692 C01 [X(C12H16N4O3S1)] 0.6042387 1.2966188 1.0709907 @ 0.000034189 0.000048955 -0.000008473 0.000041537 0.000079447 0.000070630 -0.000039322 -0.000097402 0.000022898 0.000003950 0.000001741 0.000025185 0.000055480 0.000024192 -0.000006413 -0.000013058 0.000017059 0.000132422 -0.000019258 0.000023695 0.000012955 0.000001678 0.000016586 0.000026873 -0.000015471 -0.000006112 0.000066304 0.000011876 -0.000024056 -0.000009930 0.000034342 0.000021068 0.000009692 -0.000064599 -0.000073878 -0.000115992 0.000043949 0.000106586 0.000058866 -0.000016337 0.000011647 0.000005646 -0.000040467 -0.000010193 0.000034728 -0.000030830 -0.000034132 -0.000095770 0.000049267 -0.000007005 -0.000101754 -0.000072973 -0.000046624 -0.000034672 0.000009763 -0.000028024 -0.000037359 0.000012777 -0.000056380 -0.000000919 0.000005289 -0.000031970 -0.000030843 0.000018606 -0.000009724 -0.000005762 -0.000005103 0.000009853 -0.000007244 -0.000012489 0.000011829 0.000003006 0.000009584 0.000025383 -0.000011546 0.000011963 -0.000006941 -0.000022146 -0.000000122 -0.000010097 0.000017744 -0.000006061 -0.000000457 0.000002249 -0.000007441 -0.000019172 -0.000028641 0.000013011 0.000045537 0.000036007 0.000019322 0.000005235 -0.000017637 -0.000016903 0.000022961 0.000012046 -0.000009304 0.000011111 0.000018147 -0.000000861 -0.000006564 -0.000004518 -0.000002463 -0.000010636 -0.000006576 -0.000003525 -0.000003516 -0.000009204 280.2183999999998 AuxInfo=1/0/N:20,11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,4,3,2,1/CRV:4.3,5.3,8.3,11.3,12.3,13.2,14.2,15.2/rA:36SOOONN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s2s9;s3s10s12;s4s10;s5s7;s5s6;s6s15;s1s8s17;s7s8;s1;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266209 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H16N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2183999999998 0 1 AuxInfo=1/0/N:20,11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,4,3,2,1/CRV:4.3,5.3,8.3,11.3,12.3,13.2,14.2,15.2/rA:36SOOONN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s2s9;s3s10s12;s4s10;s5s7;s5s6;s6s15;s1s8s17;s7s8;s1;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16044.inp" -scrdir="/scratch/" chk=000266209-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 000266209 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 32 16 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 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 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| 0.000458 0.000093 0.093905 0.028813 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.264385e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.4505857442 240 556 240 78 78 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 0 280.2183999999998 AuxInfo=1/0/N:20,11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,4,3,2,1/CRV:4.3,5.3,8.3,11.3,12.3,13.2,14.2,15.2/rA:36SOOONN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s2s9;s3s10s12;s4s10;s5s7;s5s6;s6s15;s1s8s17;s7s8;s1;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.520343 0.000000 9.339280 3.092587 0.000000 9.444624 5.181059 2.665104 0.000000 5.051215 3.158765 4.910679 5.580114 0.000000 3.336767 4.831682 7.086656 7.758597 2.304485 0.000000 4.669397 4.499926 5.077830 4.777024 2.491600 3.649761 0.000000 2.758294 6.407112 7.409266 7.050099 4.097092 3.768688 2.452826 0.000000 6.504419 2.445254 3.736142 4.628143 1.474358 3.716871 3.152310 5.257689 0.000000 8.298829 3.761403 2.577579 2.432869 3.720902 6.006245 3.939760 6.377727 2.517007 0.000000 7.189209 3.721464 3.794676 3.836290 2.553235 4.729323 3.335226 5.601269 1.569471 1.567203 0.000000 7.162014 1.458532 2.474196 3.960685 2.527871 4.645022 3.437780 5.649616 1.541716 2.443426 2.473580 0.000000 8.502283 2.510416 1.456380 2.981738 3.745167 6.001468 4.359621 6.757609 2.416040 1.560768 2.456229 1.542433 0.000000 8.166397 4.612656 2.979133 1.489225 4.295030 6.439161 3.530193 5.871684 3.478430 1.540076 2.552277 3.202767 2.589203 0.000000 4.109709 4.035293 5.391813 5.604391 1.397552 2.336112 1.365920 2.722329 2.576298 4.214929 3.217792 3.243969 4.438250 4.289272 0.000000 4.623086 3.794162 6.088352 6.966894 1.404056 1.344578 3.576731 4.501428 2.570409 5.005319 3.726980 3.626144 4.907848 5.687683 2.236604 0.000000 2.806154 4.940399 6.720845 7.028571 2.253262 1.404653 2.492817 2.404059 3.698433 5.605677 4.473992 4.450021 5.761909 5.710476 1.433984 2.165475 0.000000 1.806405 6.099772 7.629227 7.638522 3.575770 2.591475 2.863137 1.364707 4.950607 6.556927 5.544397 5.545878 6.812422 6.366129 2.421792 3.572798 1.419906 0.000000 4.029855 5.685577 6.239773 5.698424 3.625088 4.104803 1.364826 1.369778 4.486228 5.205534 4.637560 4.727616 5.660753 4.558456 2.267339 4.437362 2.723787 2.355107 0.000000 1.882887 8.769682 10.190984 9.943946 6.400724 5.059888 5.312112 2.899085 7.768456 9.199385 8.261209 8.267909 9.514083 8.763469 5.211291 6.254644 4.196094 2.825796 4.247957 0.000000 7.037028 2.477526 4.185546 5.409474 2.073291 3.935290 4.189808 6.133640 1.105092 3.146439 2.213374 2.142131 2.828912 4.366581 3.411324 2.617412 4.283646 5.642524 5.488517 8.463805 0.000000 9.268058 4.562438 3.035308 2.639609 4.640658 6.901330 4.958155 7.367534 3.366118 1.104271 2.223564 3.389138 2.204733 2.151224 5.216551 5.842202 6.576339 7.545007 6.191563 10.175898 3.758321 0.000000 7.765924 4.342359 4.492295 4.559209 3.164779 5.134205 4.293120 6.411204 2.208903 2.219673 1.102869 3.299545 3.100573 3.383781 4.006444 4.058974 5.096985 6.231345 5.548039 8.937146 2.357297 2.384550 0.000000 6.574912 4.464638 4.501761 4.011355 2.590233 4.522323 2.715590 4.845924 2.209303 2.215725 1.103183 3.146852 3.316277 2.550440 2.799900 3.783395 4.027602 4.912987 3.882397 7.505064 3.020564 2.880514 1.777364 0.000000 6.696519 2.122952 2.662091 3.725873 2.685870 4.638672 2.760776 4.927169 2.196652 2.791810 2.928823 1.109093 2.174753 2.983486 2.895055 3.883822 4.142430 5.021371 3.932342 7.609050 3.053899 3.853522 3.937805 3.263466 0.000000 9.130268 2.640871 2.077427 3.825237 4.169014 6.355298 5.246027 7.605157 2.726761 2.190595 2.840386 2.158788 1.110424 3.509582 5.111926 5.132796 6.341904 7.513608 6.585651 10.282919 2.693396 2.417107 3.119705 3.876387 3.071213 0.000000 8.262957 5.552366 4.043219 2.132478 4.713511 6.729332 3.770095 5.933607 4.044457 2.177930 2.814827 4.106830 3.539313 1.108005 4.590347 6.064707 5.942856 6.495814 4.647342 8.766560 4.916813 2.470375 3.454909 2.487788 3.908102 4.337359 0.000000 7.298062 4.321702 3.179936 2.149062 3.820867 5.814549 2.629663 4.926883 3.314134 2.198454 2.784997 2.936819 2.849869 1.107086 3.553795 5.219279 4.949871 5.491982 3.595239 7.825560 4.343384 3.086932 3.805311 2.592139 2.369321 3.904534 1.800612 0.000000 8.206464 0.991505 2.743350 5.108757 4.050967 5.705279 5.044196 6.957800 3.296071 4.103644 4.393035 1.996337 2.661055 4.817063 4.772457 4.740608 5.713377 6.770325 6.169295 9.347647 3.394542 4.851652 5.059440 5.140643 2.409255 2.825084 5.848671 4.536464 0.000000 9.529290 3.947886 1.004896 1.756449 5.303373 7.507132 5.047176 7.381272 4.194500 2.517003 3.934947 3.078480 2.004780 2.447094 5.592971 6.586974 6.980696 7.766219 6.119956 10.228599 4.795482 2.887640 4.674528 4.470181 3.026497 2.770634 3.463623 2.766776 3.652293 0.000000 5.491528 3.818334 6.326772 7.467326 2.178042 2.158733 4.572221 5.585018 2.857895 5.334779 4.069761 3.921784 5.096827 6.251036 3.272156 1.088198 3.224636 4.609776 5.506805 7.209840 2.454018 6.053489 4.178897 4.350667 4.426226 5.086917 6.667041 5.916202 4.789006 6.935685 0.000000 9.596829 5.905887 3.432915 0.988020 6.158010 8.228483 4.969182 7.056280 5.366785 3.310156 4.583966 4.685847 3.877313 2.053976 5.975583 7.559862 7.361682 7.802782 5.687418 9.910066 6.230605 3.553301 5.356864 4.572029 4.257517 4.777835 2.428496 2.423521 5.790646 2.472048 8.153623 0.000000 4.851241 6.326034 6.410020 5.505258 4.554245 5.198049 2.096494 2.093313 5.215265 5.474935 5.161733 5.280527 6.017223 4.537289 3.263927 5.479399 3.817098 3.321707 1.093900 4.696583 6.275166 6.407906 6.107144 4.368399 4.385111 7.023398 4.543003 3.570660 6.691610 6.130573 6.533456 5.307971 0.000000 2.480076 8.538845 9.852207 9.642675 6.475743 5.353486 5.169497 2.787856 7.775167 9.104307 8.320200 8.070455 9.318711 8.573114 5.228717 6.464126 4.372752 3.002967 4.031021 1.098469 8.533244 10.122571 9.099760 7.607142 7.307817 10.147317 8.663456 7.567219 9.017010 9.870460 7.450709 9.550052 4.351732 0.000000 2.480362 9.018689 10.183626 9.664130 6.470169 5.356969 5.161259 2.779442 7.775497 8.990352 8.059892 8.350642 9.478987 8.463003 5.222300 6.465892 4.369989 2.998541 4.022507 1.098482 8.528445 9.911888 8.706423 7.200406 7.687254 10.276485 8.335408 7.579591 9.616618 10.131974 7.458455 9.584831 4.343979 1.796855 0.000000 2.417011 9.676524 11.231840 11.040259 7.311518 5.751096 6.383167 3.991750 8.718128 10.246092 9.257040 9.252561 10.536543 9.849812 6.192708 7.019411 5.068028 3.773991 5.346377 1.100980 9.351039 11.218120 9.888996 8.513155 8.625166 11.272779 9.845429 8.917459 10.265788 11.298177 7.907688 11.010867 5.787874 1.814118 1.814234 0.000000 C12H16N4O3S 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 0 280.2183999999998 AuxInfo=1/0/N:20,11,14,19,16,10,9,17,13,12,15,18,7,8,6,5,4,3,2,1/CRV:4.3,5.3,8.3,11.3,12.3,13.2,14.2,15.2/rA:36SOOONN2N2N2CCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;;s9s10;s2s9;s3s10s12;s4s10;s5s7;s5s6;s6s15;s1s8s17;s7s8;s1;s9;s10;s11;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6624590 0.1614423 0.1426400 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61892 LenC2= 10634 LenP2D= 34054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.13D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1308.07194003420 -1308.07759366639 -0.005653632195 -1308.32522759559 -0.247633929197 -1308.32945179141 -0.004224195818 -1308.36619072111 -0.036738929707 -1308.37003962320 -0.003848902081 -1308.37033606757 -0.000296444376 -1308.37037881447 -0.000042746904 -1308.37038291092 -0.000004096446 -1308.37052752697 -0.000144616049 -1308.37052754012 -0.000000013153 -1308.37052769045 -0.000000150328 -1308.37052787313 -0.000000182677 -1308.37052788488 -0.000000011752 -1308.37052788553 -0.000000000652 -1308.37052788563 -0.000000000101 -1308.37052788569 -0.000000000060 -1308.37052789 17 1.303243706368e+03 -6.516783592252e+03 2.182718772254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207076. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.16D+02 1.49D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.36D+02 2.94D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.17D+00 1.80D-01. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 7.09D-04 2.87D-03. 85 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.56D-07 1.03D-04. 11 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.30D-11 7.49D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.88D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.099 9.928 186.094 6.468 10.825 114.392 450.882 7.782 379.153 13.597 34.408 188.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3046.600S Sun Mar 4 07:16:21 2018 -88.10272 -18.79288 -18.76290 -18.74049 -14.07838 -14.02353 -14.01465 -14.01027 -9.98864 -9.98764 -9.97885 -9.97639 -9.96810 -9.96134 -9.95454 -9.95228 -9.95145 -9.92526 -9.92137 -9.92116 -7.70370 -5.72685 -5.72118 -5.71370 -0.96825 -0.95580 -0.93696 -0.91171 -0.90961 -0.85193 -0.82505 -0.77316 -0.74105 -0.70790 -0.69300 -0.65221 -0.63419 -0.61756 -0.60229 -0.58990 -0.55893 -0.52996 -0.52596 -0.50938 -0.48902 -0.47972 -0.47657 -0.46108 -0.43448 -0.42984 -0.42550 -0.41227 -0.40690 -0.39858 -0.39215 -0.38989 -0.38391 -0.37221 -0.36531 -0.35799 -0.35313 -0.34003 -0.33428 -0.32374 -0.31603 -0.30535 -0.29833 -0.29046 -0.27673 -0.26820 -0.25166 -0.24746 -0.24200 -0.23892 -0.22730 -0.21249 -0.20415 -0.20275 -0.08445 -0.05513 -0.01828 -0.00064 0.00667 0.02927 0.04369 0.05448 0.06977 0.07377 0.07901 0.08721 0.09705 0.10237 0.10776 0.11486 0.12788 0.12989 0.13404 0.14170 0.14787 0.15238 0.15782 0.16281 0.16509 0.17065 0.17220 0.18126 0.18854 0.19281 0.20166 0.20926 0.22406 0.22816 0.23056 0.23754 0.23913 0.24293 0.24932 0.25844 0.26899 0.27538 0.27782 0.28300 0.29591 0.30369 0.30908 0.31285 0.31702 0.32764 0.33180 0.33888 0.35262 0.35663 0.36766 0.37475 0.38648 0.38891 0.39422 0.40434 0.41077 0.41993 0.43033 0.43425 0.44405 0.45272 0.45833 0.46530 0.47194 0.48186 0.50698 0.50958 0.52732 0.53134 0.54028 0.54992 0.57407 0.58558 0.58944 0.60864 0.61363 0.62780 0.63304 0.65209 0.65935 0.67773 0.67848 0.69341 0.70108 0.72998 0.73891 0.75594 0.78607 0.79541 0.80274 0.81751 0.83086 0.84101 0.84429 0.85196 0.85679 0.86845 0.88586 0.91921 0.93262 0.95497 0.95842 0.96802 0.97222 0.98524 1.00909 1.02559 1.05958 1.06762 1.06990 1.07574 1.08577 1.11470 1.12918 1.13319 1.15545 1.16466 1.17344 1.20222 1.21073 1.23843 1.26569 1.31010 1.32618 1.35556 1.41599 1.43630 1.46494 1.49988 1.57973 1.65229 1.75426 1.78605 5.11231 5.13198 5.22021 7.44668 22.35291 22.43058 22.45372 22.49153 22.51978 22.54633 22.58564 22.59798 22.61588 22.64716 22.67138 22.71482 31.48998 31.51284 31.52502 31.55631 41.46011 41.53330 41.57198 191.70318 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 S O O O N N N N 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 0.281994 -0.452619 -0.470939 -0.495479 -0.194174 -0.052311 -0.049732 0.003721 -0.058420 -0.117323 -0.512502 -0.113815 -0.179133 -0.416010 0.133139 -0.206736 0.097668 -0.357426 -0.389989 -0.824281 0.246574 0.249057 0.239514 0.251249 0.249818 0.229508 0.214489 0.264225 0.361465 0.380144 0.272249 0.366855 0.243252 0.281936 0.280854 0.243175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N N N N C C C C C C C C C C C C 0.281994 -0.091154 -0.090794 -0.128623 -0.194174 -0.052311 -0.049732 0.003721 0.188154 0.131734 -0.021739 0.136003 0.050375 0.062705 0.133139 0.065513 0.097668 -0.357426 -0.146736 -0.018316 0.00000 -5.36184484e-01 1.48626449e+00 -8.34521327e-01 2.60098883e+02 9.92784066e+00 1.86094393e+02 6.46797465e+00 1.08252801e+01 1.14392491e+02 -21.1647 -9.3545 -6.4892 -0.0020 0.0008 0.0009 30.1187 33.1966 37.5394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3362 32.7389 37.2294 56.3844 75.1954 102.2223 106.0586 121.0477 141.0684 165.8185 194.5653 215.4492 229.1417 256.0336 276.8133 281.3882 305.2641 331.1026 338.2082 358.9187 396.9327 404.0114 418.9714 469.0951 498.2939 545.2156 550.8397 568.4249 588.3990 626.3939 629.4960 644.8311 650.5061 656.5839 669.2903 751.0515 791.4943 807.6558 821.7243 839.4281 879.0219 903.4281 915.9667 938.7631 957.9253 977.5430 984.9442 991.3791 1006.9814 1016.3921 1043.8124 1078.0318 1092.3501 1101.0887 1109.5330 1137.0225 1158.6955 1175.3927 1197.5154 1201.7614 1216.6864 1232.2238 1243.1221 1253.6162 1270.9114 1274.9073 1290.6721 1294.4543 1300.7167 1305.8420 1343.7557 1344.2881 1355.9721 1363.5841 1374.0847 1394.2097 1405.1053 1408.0288 1434.2289 1444.1371 1448.8094 1450.9206 1467.7508 1481.1797 1515.0081 1542.8169 2968.7297 2974.5749 2994.1239 3022.7626 3026.7959 3031.1412 3036.7845 3052.3481 3086.6274 3152.0280 3158.7700 3164.4443 3233.1244 3289.5471 3557.5614 3597.3171 6.1914 5.5696 4.7863 6.7984 3.6617 1.3740 4.9585 2.6898 3.3069 4.2808 5.2760 6.3373 4.2631 4.7603 3.1001 3.7398 3.8139 2.9580 1.6568 4.3911 1.7739 5.0443 2.6116 3.6848 4.1196 4.9759 4.4866 7.5053 3.5200 1.2106 6.9607 3.9513 4.2178 7.1294 5.9861 3.3695 6.0898 3.5663 5.4440 1.5944 2.4351 6.2346 1.4343 5.9089 2.1573 1.1811 3.1788 1.3346 2.3991 4.7657 1.8966 3.2063 2.8591 3.7363 4.7138 2.0044 1.5539 2.6857 1.3536 1.7642 1.5854 1.4255 1.2891 1.3715 1.9675 1.3138 1.7120 3.6177 1.5974 2.7833 1.2670 1.2524 1.8128 1.4158 2.9562 1.5789 1.4315 1.5284 1.0525 3.2989 1.1047 1.2719 1.0898 1.0892 7.5259 9.1017 1.0791 1.0614 1.0859 1.0674 1.0282 1.0921 1.0852 1.0976 1.1035 1.1043 1.1055 1.0919 1.0987 1.0674 1.0657 1.0667 0.0031 0.0035 0.0039 0.0127 0.0122 0.0085 0.0329 0.0232 0.0388 0.0693 0.1177 0.1733 0.1319 0.1839 0.1400 0.1745 0.2094 0.1911 0.1117 0.3333 0.1647 0.4851 0.2701 0.4777 0.6027 0.8715 0.8021 1.4288 0.7180 0.2799 1.6251 0.9680 1.0516 1.8109 1.5799 1.1198 2.2477 1.3706 2.1658 0.6619 1.1086 2.9981 0.7090 3.0681 1.1663 0.6650 1.8169 0.7729 1.4333 2.9007 1.2175 2.1954 2.0100 2.6689 3.4190 1.5268 1.2292 2.1861 1.1436 1.5012 1.3828 1.2753 1.1737 1.2699 1.8724 1.2581 1.6803 3.5715 1.5923 2.7963 1.3479 1.3335 1.9638 1.5510 3.2886 1.8082 1.6651 1.7853 1.2756 4.0536 1.3663 1.5776 1.3832 1.4080 10.1775 12.7645 5.6034 5.5331 5.7354 5.7464 5.5498 5.9119 5.8966 6.0250 6.1943 6.4640 6.4990 6.4422 6.7666 6.8051 7.9469 8.1327 0.4656 2.3133 2.7322 0.7152 4.7539 0.6168 3.3190 0.2963 4.5681 2.4241 12.4484 8.8973 4.1041 1.2559 5.0829 5.3670 27.5977 24.6585 52.6852 7.1798 84.7483 33.2277 39.5338 19.1954 14.9099 1.9552 27.7494 20.1209 7.1768 134.3424 4.0974 15.7162 17.4998 3.0421 0.8877 13.1618 5.6219 28.3464 21.5350 11.6503 18.8104 58.6006 10.9212 61.4203 25.2668 6.8767 55.0612 1.0733 2.3230 38.8123 71.2683 22.0644 37.6275 17.6738 28.2520 37.0508 13.3374 70.8927 49.6920 26.2337 1.0194 12.2525 6.8324 28.8969 25.4855 10.9682 76.5058 48.3238 12.5341 35.3577 1.4460 3.0845 19.3256 32.6726 12.4845 48.1041 9.6207 0.3860 14.3670 47.3255 53.4824 80.3407 12.5705 14.2565 195.0715 118.9454 29.6681 17.7332 40.0756 23.2838 23.2696 2.8535 14.5954 49.5589 28.0169 8.2757 9.9113 14.3115 0.0551 274.9125 17.0365 11.4270 16 8 8 8 7 7 7 7 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 0.00 -0.04 0.14 -0.01 -0.09 -0.11 -0.05 -0.12 0.00 -0.04 -0.02 0.16 0.00 0.03 -0.02 -0.02 -0.02 0.18 0.04 0.07 -0.23 0.04 0.04 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