Gaussian 09 GINC-KIMIK2024 CBGUSER 000129815 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:15,16,8,13,7,17,11,10,9,5,14,12,6,4,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3,11.3,12.3/rA:37OONNCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s3;s4s10;s9;s2s12;s11;s11;s13s14;s5;s6;s7;s7;s8;s8;s3;s11;s13;s1;s15;s15;s15;s16;s16;s16;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-541.inp" -scrdir="/scratch/" chk=000129815.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129815 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 6 27 14 37 5 11 24 12 35 36 6 7 18 9 19 8 20 21 10 22 23 10 13 12 15 16 25 14 17 26 17 28 29 30 31 32 33 34 1.4318 0.9725 1.3632 0.9727 1.4643 1.4535 1.0197 1.4173 1.0121 1.0096 1.5384 1.5334 1.0956 1.5135 1.0979 1.5292 1.1001 1.0939 1.508 1.0965 1.0967 1.4074 1.4047 1.4039 1.5231 1.5236 1.0941 1.3943 1.3943 1.0875 1.3912 1.0943 1.0963 1.0967 1.0959 1.0955 1.0958 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 6 14 5 5 11 12 12 35 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 8 8 20 7 7 7 10 10 22 6 6 10 8 8 9 3 3 3 15 15 16 4 4 10 9 9 17 2 2 12 11 11 11 28 28 29 11 11 11 31 31 32 13 13 14 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 27 37 11 24 24 35 36 36 6 7 18 7 18 18 5 9 19 9 19 19 8 20 21 20 21 21 10 22 23 22 23 23 10 13 13 9 12 12 15 16 25 16 25 25 10 14 14 17 26 26 12 17 17 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 107.6326 109.1243 110.6227 109.5849 110.0542 118.9687 121.5286 119.0175 110.6791 110.8467 110.6408 110.0597 105.9033 108.576 107.6606 109.2811 106.8404 113.9086 109.788 109.1174 112.2669 107.5852 114.1025 107.7295 110.6625 103.9077 113.6364 106.6051 109.6322 110.2763 108.6504 107.8864 121.5668 119.1774 119.2347 121.85 118.6927 119.3892 110.3379 110.5412 111.6438 111.244 109.0243 103.8917 120.6204 118.6457 120.733 120.7766 120.1464 119.0768 121.0864 118.9881 119.9255 112.9227 112.0025 110.1819 108.8169 105.7496 106.8038 111.4585 110.9262 110.9871 107.7871 107.9368 107.5814 119.9354 119.1758 120.8888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 37 37 11 11 11 24 24 24 5 5 5 24 24 24 35 35 36 36 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 1 1 5 5 19 19 5 5 5 20 20 20 21 21 21 7 7 22 22 23 23 6 6 13 13 6 6 10 10 8 8 9 9 3 3 3 16 16 16 25 25 25 3 3 3 15 15 15 25 25 25 4 4 10 10 9 9 26 26 2 2 12 12 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 14 14 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 5 9 19 12 17 6 7 18 6 7 18 15 16 25 15 16 25 10 14 10 14 1 9 19 1 9 19 1 9 19 8 20 21 8 20 21 8 20 21 10 13 10 13 10 13 10 22 23 10 22 23 10 22 23 9 12 9 12 9 12 8 12 8 12 17 26 17 26 4 14 4 14 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 17 2 17 14 34 14 34 13 34 13 34 64.0715 -171.7359 -53.8054 -179.9544 -0.0585 178.0242 -59.5617 60.9492 56.5056 178.9196 -60.5695 -58.3056 178.2206 63.1002 62.9358 -60.538 -175.6585 -178.8648 1.4778 -6.9369 173.4058 -161.5741 77.0798 -45.6192 75.5537 -45.7925 -168.4914 -41.6189 -162.965 74.336 -63.3829 178.2602 63.5511 59.3909 -58.966 -173.6751 174.8878 56.5308 -58.1783 -101.371 76.9472 19.0703 -162.6114 142.1356 -39.5461 -44.3001 -165.9856 77.4853 73.9716 -47.7139 -164.243 -173.0578 65.2568 -51.2724 16.4147 -166.6066 136.0341 -46.9872 -105.9148 71.0639 -3.8537 179.188 177.829 0.8707 -178.8285 0.9804 -0.4705 179.3384 2.4624 -177.8875 179.517 -0.8328 74.9942 -48.276 -167.0089 -161.9408 74.789 -43.9439 -47.9545 -171.2247 70.0424 62.2987 -177.5877 -58.0461 -60.6496 59.464 179.0056 -177.806 -57.6924 61.8492 -0.0725 -179.9674 -179.7294 0.3756 0.0124 -179.9953 -179.7985 0.1938 -179.8583 0.1496 0.0389 -179.9533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9292 LenP2D= 30538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00422 0.00510 0.00657 0.00736 0.00971 0.01092 0.01202 0.01291 0.01388 0.01464 0.01574 0.01808 0.01912 0.02088 0.02095 0.02168 0.02174 0.02180 0.02189 0.02894 0.03473 0.03962 0.04453 0.04798 0.04934 0.05004 0.05271 0.05515 0.05567 0.05610 0.05637 0.05697 0.05923 0.06151 0.06834 0.07897 0.08100 0.08345 0.09382 0.11044 0.12752 0.13105 0.15324 0.15643 0.15965 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16010 0.16018 0.16146 0.16205 0.17515 0.18063 0.18583 0.19349 0.22177 0.23017 0.24085 0.24661 0.24879 0.25094 0.25955 0.27947 0.28677 0.28871 0.29971 0.30255 0.30839 0.30981 0.33547 0.33813 0.33947 0.34048 0.34081 0.34106 0.34123 0.34145 0.34212 0.34249 0.34315 0.34354 0.34473 0.35107 0.35179 0.35999 0.39242 0.40234 0.41695 0.42110 0.43047 0.44315 0.44481 0.45586 0.45640 0.46027 0.46144 0.47541 0.50636 0.52806 0.52992 RFO step: Lambda=-5.36986769D-07. 1 2 3 0.00221744 0.00000320 0.00000000 0.00000229 0.00000091 0.00000091 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 A68 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 2.81426 1.87783 2.68415 1.86579 2.78988 2.80454 1.94589 2.63713 1.92031 1.91487 2.93001 2.91752 2.11991 2.86804 2.10813 2.91208 2.09145 2.09074 2.87470 2.09842 2.09800 2.68456 2.67190 2.69321 2.93862 2.91547 2.09492 2.68960 2.66805 2.06931 2.65513 2.08963 2.09239 2.09075 2.09442 2.08805 2.08571 2.07465 1.88354 1.93008 2.07720 1.95977 1.94479 2.06735 2.12063 2.09393 1.90211 1.95483 1.96421 1.89116 1.86318 1.88487 1.91527 1.86887 1.88936 1.98993 1.89412 1.90399 1.93732 1.86798 1.93839 1.92081 1.92211 1.87550 1.96812 1.89710 1.90396 1.92329 1.89850 1.87026 2.11685 2.06431 2.10202 2.12382 2.07604 2.08299 1.99636 1.88995 1.86888 1.93613 1.88467 1.88372 2.14379 2.06051 2.07889 2.10277 2.08631 2.09395 2.00237 2.16145 2.11934 1.94783 1.92851 1.93459 1.88800 1.87808 1.88461 1.93137 1.93954 1.92640 1.87844 1.88518 1.90133 2.08001 2.10352 2.09963 1.08092 -3.03402 -0.98342 3.12510 -0.02394 3.03449 -1.15638 0.97122 0.71753 2.80985 -1.34573 -1.06733 3.04719 1.02002 1.25609 -0.91259 -2.93976 3.13205 -0.00710 -0.06370 3.08033 -2.88756 1.29960 -0.82617 1.26436 -0.83167 -2.95743 -0.76181 -2.85784 1.29959 -0.98463 -3.08100 1.15996 1.11407 -0.98230 -3.02452 3.12613 1.02977 -1.01246 -1.82136 1.32045 0.30055 -2.84083 2.42085 -0.72052 -0.83413 -2.97214 1.27721 1.23053 -0.90747 -2.94131 -2.98809 1.15709 -0.87675 0.27797 -2.89167 2.40121 -0.76843 -1.83648 1.27706 -0.00998 -3.12342 3.13139 0.01795 -3.13738 -0.01497 0.00443 3.12684 0.00154 3.14066 3.11575 -0.02831 0.98523 -1.11629 3.07832 3.12909 1.02756 -1.06101 -1.09324 3.08842 0.99985 1.10215 -3.09511 -0.98370 -1.10208 0.98385 3.09526 3.11967 -1.07759 1.03383 0.00742 -3.12691 -3.13182 0.01703 -0.01601 3.13378 -3.13834 0.01146 -3.12846 0.00495 0.00520 3.13861 -0.00014 0.00009 -0.00012 0.00003 -0.00003 -0.00018 -0.00004 -0.00004 0.00001 -0.00001 0.00012 0.00000 0.00009 0.00005 0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00002 0.00004 -0.00005 -0.00002 0.00002 0.00008 0.00002 0.00003 0.00012 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00007 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00002 -0.00006 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00007 0.00011 -0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00006 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00003 -0.00005 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 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0.00003 -0.00002 -0.00002 0.00022 0.00016 0.00016 -0.00011 -0.00016 -0.00016 -0.00188 -0.00191 -0.00174 -0.00200 -0.00204 -0.00187 -0.00167 -0.00171 -0.00154 0.00014 0.00031 -0.00003 0.00014 0.00007 0.00010 0.00000 0.00004 0.00002 -0.00002 -0.00016 -0.00020 -0.00026 0.00013 -0.00016 0.00003 -0.00026 -0.00059 -0.00016 -0.00005 0.00003 -0.00005 0.00040 0.00007 0.00017 0.00008 0.00004 0.00005 -0.00005 -0.00006 -0.00013 0.00006 0.00006 -0.00004 -0.00009 0.00004 0.00030 0.00013 0.00008 0.00018 -0.00002 0.00004 0.00000 -0.00008 0.00003 -0.00011 0.00004 -0.00021 -0.00002 -0.00003 0.00033 0.00042 0.00018 0.00034 0.00060 0.00010 0.00000 0.00006 0.00028 0.00021 -0.00027 0.00018 -0.00017 -0.00024 0.00025 0.00031 -0.00011 -0.00028 -0.00006 -0.00011 0.00032 -0.00035 0.00018 -0.00015 -0.00017 0.00017 0.00012 -0.00013 0.00036 -0.00007 -0.00007 -0.00021 0.00016 -0.00014 -0.00002 0.00012 -0.00019 0.00007 -0.00037 0.00013 -0.00037 0.00027 -0.00018 0.00055 0.00010 -0.00007 -0.00003 0.00000 -0.00010 0.00009 -0.00021 0.00034 -0.00013 -0.00026 -0.00038 0.00030 -0.00033 0.00049 0.00021 -0.00020 -0.00018 0.00025 0.00001 -0.00008 0.00020 0.00011 0.00015 -0.00026 -0.00173 -0.00172 -0.00174 -0.00087 -0.00086 -0.00074 -0.00020 -0.00055 -0.00226 -0.00171 -0.00207 -0.00147 -0.00167 -0.00218 -0.00008 -0.00027 -0.00078 -0.00072 -0.00077 0.00257 0.00251 0.00081 0.00042 0.00079 0.00027 -0.00013 0.00025 0.00055 0.00015 0.00053 -0.00120 -0.00098 -0.00107 -0.00060 -0.00038 -0.00047 -0.00083 -0.00061 -0.00070 0.00039 0.00024 0.00075 0.00060 0.00040 0.00025 0.00090 0.00100 0.00114 0.00057 0.00067 0.00080 0.00057 0.00068 0.00081 -0.00035 -0.00055 -0.00049 -0.00069 -0.00083 -0.00103 -0.00055 -0.00035 -0.00040 -0.00020 0.00033 0.00014 0.00018 -0.00001 0.00017 0.00023 -0.00002 0.00004 -0.00029 0.00057 0.00036 -0.00018 0.00068 0.00047 0.00054 0.00139 0.00118 0.00009 -0.00014 0.00015 0.00028 0.00005 0.00035 0.00001 -0.00022 0.00007 0.00020 0.00019 0.00015 0.00014 -0.00001 -0.00016 0.00018 0.00003 -0.00016 -0.00001 -0.00015 0.00000 -0.00046 0.00019 -0.00037 0.00005 -0.00033 -0.00090 -0.00018 -0.00006 0.00002 -0.00003 0.00045 0.00004 0.00035 0.00015 0.00015 0.00010 -0.00010 0.00009 -0.00004 0.00008 0.00012 -0.00009 -0.00002 0.00009 0.00036 0.00021 0.00013 0.00024 -0.00009 0.00005 0.00011 0.00002 0.00009 -0.00002 0.00005 -0.00008 -0.00001 0.00004 0.00030 0.00052 0.00069 0.00058 0.00099 0.00010 0.00003 0.00008 -0.00002 0.00049 -0.00019 0.00005 -0.00012 -0.00022 0.00041 0.00028 -0.00004 -0.00040 -0.00013 -0.00011 0.00029 -0.00034 0.00010 -0.00019 -0.00013 0.00025 0.00018 -0.00017 0.00032 0.00009 -0.00017 -0.00026 0.00016 -0.00011 -0.00005 0.00008 -0.00012 0.00003 -0.00028 0.00035 -0.00024 0.00006 -0.00029 0.00044 -0.00004 -0.00004 0.00007 0.00007 -0.00012 0.00005 -0.00022 0.00048 -0.00025 -0.00033 -0.00019 0.00021 -0.00036 0.00053 0.00015 -0.00033 -0.00018 0.00022 0.00006 -0.00010 0.00035 0.00013 0.00019 -0.00032 -0.00258 -0.00264 -0.00263 -0.00114 -0.00130 -0.00083 -0.00048 -0.00055 -0.00378 -0.00343 -0.00349 -0.00239 -0.00254 -0.00310 0.00036 0.00021 -0.00035 -0.00090 -0.00114 0.00390 0.00366 0.00028 -0.00011 0.00039 -0.00033 -0.00072 -0.00022 -0.00003 -0.00043 0.00008 -0.00070 -0.00043 -0.00059 -0.00039 -0.00012 -0.00028 -0.00063 -0.00036 -0.00052 0.00090 0.00080 0.00137 0.00126 0.00085 0.00074 0.00107 0.00096 0.00119 0.00071 0.00060 0.00083 0.00083 0.00071 0.00095 -0.00055 -0.00093 -0.00058 -0.00096 -0.00095 -0.00133 -0.00076 -0.00038 -0.00065 -0.00027 0.00034 0.00021 0.00023 0.00011 0.00015 0.00039 -0.00022 0.00002 -0.00026 0.00054 0.00034 0.00004 0.00084 0.00063 0.00043 0.00123 0.00102 -0.00179 -0.00205 -0.00159 -0.00172 -0.00199 -0.00152 -0.00166 -0.00193 -0.00146 0.00034 0.00050 0.00012 0.00028 0.00006 -0.00006 0.00018 0.00007 -0.00014 -0.00002 -0.00032 -0.00020 2.81380 1.87802 2.68378 1.86584 2.78955 2.80364 1.94571 2.63706 1.92033 1.91484 2.93045 2.91757 2.12026 2.86819 2.10828 2.91218 2.09136 2.09084 2.87465 2.09850 2.09812 2.68446 2.67188 2.69330 2.93898 2.91568 2.09505 2.68984 2.66796 2.06936 2.65523 2.08965 2.09248 2.09073 2.09447 2.08797 2.08570 2.07469 1.88384 1.93060 2.07789 1.96034 1.94579 2.06745 2.12067 2.09401 1.90209 1.95531 1.96402 1.89121 1.86306 1.88465 1.91568 1.86915 1.88932 1.98953 1.89398 1.90389 1.93761 1.86764 1.93849 1.92062 1.92198 1.87575 1.96830 1.89694 1.90428 1.92338 1.89833 1.87000 2.11701 2.06420 2.10197 2.12389 2.07593 2.08302 1.99608 1.89029 1.86864 1.93619 1.88437 1.88415 2.14375 2.06047 2.07896 2.10284 2.08619 2.09400 2.00215 2.16193 2.11908 1.94751 1.92833 1.93480 1.88764 1.87861 1.88477 1.93104 1.93936 1.92662 1.87850 1.88508 1.90168 2.08014 2.10371 2.09931 1.07834 -3.03666 -0.98606 3.12397 -0.02524 3.03366 -1.15687 0.97068 0.71375 2.80642 -1.34923 -1.06972 3.04465 1.01692 1.25644 -0.91238 -2.94011 3.13115 -0.00823 -0.05981 3.08399 -2.88728 1.29948 -0.82578 1.26403 -0.83239 -2.95765 -0.76184 -2.85826 1.29966 -0.98533 -3.08143 1.15937 1.11368 -0.98242 -3.02480 3.12550 1.02941 -1.01298 -1.82046 1.32125 0.30191 -2.83957 2.42169 -0.71978 -0.83306 -2.97118 1.27840 1.23124 -0.90688 -2.94049 -2.98727 1.15780 -0.87581 0.27741 -2.89261 2.40063 -0.76939 -1.83743 1.27573 -0.01074 -3.12379 3.13073 0.01768 -3.13704 -0.01475 0.00466 3.12695 0.00169 3.14105 3.11553 -0.02829 0.98498 -1.11575 3.07866 3.12913 1.02840 -1.06038 -1.09281 3.08965 1.00087 1.10036 -3.09717 -0.98528 -1.10380 0.98186 3.09374 3.11800 -1.07952 1.03236 0.00777 -3.12642 -3.13170 0.01730 -0.01595 3.13373 -3.13816 0.01152 -3.12860 0.00492 0.00488 3.13841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000033 0.009226 0.002218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010677e-06 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 6 27 14 37 5 11 24 12 35 36 6 7 18 9 19 8 20 21 10 22 23 10 13 12 15 16 25 14 17 26 17 28 29 30 31 32 33 34 1.4892 0.9937 1.4204 0.9873 1.4763 1.4841 1.0297 1.3955 1.0162 1.0133 1.5505 1.5439 1.1218 1.5177 1.1156 1.541 1.1067 1.1064 1.5212 1.1104 1.1102 1.4206 1.4139 1.4252 1.5551 1.5428 1.1086 1.4233 1.4119 1.095 1.405 1.1058 1.1072 1.1064 1.1083 1.1049 1.1037 1.0979 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A68 6 14 5 5 11 12 12 35 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 8 8 20 7 7 7 10 10 22 6 6 10 8 8 9 3 3 3 15 15 16 4 4 10 9 9 17 2 2 12 11 11 11 28 28 29 11 11 11 31 31 32 13 13 14 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 27 37 11 24 24 35 36 36 6 7 18 7 18 18 5 9 19 9 19 19 8 20 21 20 21 21 10 22 23 22 23 23 10 13 13 9 12 12 15 16 25 16 25 25 10 14 14 17 26 26 12 17 17 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 107.9191 110.5857 119.0148 112.2864 111.4285 118.4503 121.5034 119.9735 108.983 112.0034 112.541 108.3556 106.7525 107.9948 109.7369 107.0781 108.2522 114.0144 108.525 109.0908 111.0002 107.0273 111.0614 110.0543 110.1285 107.4583 112.7652 108.696 109.089 110.1966 108.7763 107.1581 121.2867 118.2763 120.437 121.6858 118.9486 119.3464 114.3832 108.286 107.0791 110.9321 107.9835 107.929 122.8301 118.0583 119.1116 120.4799 119.5366 119.9744 114.7276 123.8419 121.4291 111.6027 110.4957 110.8437 108.1744 107.6059 107.9804 110.6594 111.1273 110.3746 107.6267 108.0129 108.9382 119.1755 120.523 120.2998 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001 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 27 27 27 37 37 11 11 11 24 24 24 5 5 5 24 24 24 35 35 36 36 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 1 1 5 5 19 19 5 5 5 20 20 20 21 21 21 7 7 22 22 23 23 6 6 13 13 6 6 10 10 8 8 9 9 3 3 3 16 16 16 25 25 25 3 3 3 15 15 15 25 25 25 4 4 10 10 9 9 26 26 2 2 12 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 14 14 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 5 9 19 12 17 6 7 18 6 7 18 15 16 25 15 16 25 10 14 10 14 1 9 19 1 9 19 1 9 19 8 20 21 8 20 21 8 20 21 10 13 10 13 10 13 10 22 23 10 22 23 10 22 23 9 12 9 12 9 12 8 12 8 12 17 26 17 26 4 14 4 14 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 17 2 17 14 34 14 34 13 34 13 61.9321 -173.8365 -56.3461 179.0553 -1.3718 173.8634 -66.2559 55.647 41.1116 160.9923 -77.1048 -61.1532 174.5909 58.4426 71.9684 -52.2875 -168.4357 179.4535 -0.4067 -3.65 176.4899 -165.4449 74.4613 -47.3359 72.4425 -47.6513 -169.4485 -43.6482 -163.742 74.4608 -56.4153 -176.5282 66.4607 63.8315 -56.2814 -173.2924 179.1141 59.0012 -58.0099 -104.3562 75.6564 17.22 -162.7674 138.7045 -41.283 -47.7923 -170.2908 73.1786 70.5041 -51.9943 -168.5249 -171.2052 66.2963 -50.2343 15.9263 -165.6808 137.5794 -44.0277 -105.2227 73.1702 -0.5719 -178.9586 179.4153 1.0286 -179.7585 -0.8575 0.2539 179.1549 0.088 179.9467 178.5191 -1.6221 56.4497 -63.9589 176.3747 179.2836 58.875 -60.7914 -62.6379 176.9535 57.2871 63.1484 -177.3369 -56.3616 -63.1445 56.3702 177.3455 178.7439 -61.7414 59.2339 0.4253 -179.159 -179.4402 0.9755 -0.9175 179.5526 -179.8137 0.6564 -179.2475 0.2835 0.2979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:15,16,8,13,7,17,11,10,9,5,14,12,6,4,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3,11.3,12.3/rA:37OONNCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s3;s4s10;s9;s2s12;s11;s11;s13s14;s5;s6;s7;s7;s8;s8;s3;s11;s13;s1;s15;s15;s15;s16;s16;s16;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.280878 0.000000 3.672091 6.735895 0.000000 5.697698 2.778673 5.405267 0.000000 2.398612 6.495038 1.464290 5.165323 0.000000 1.431834 5.683164 2.470183 5.000744 1.538400 0.000000 3.033043 6.194262 2.468516 4.348241 1.533405 2.517195 0.000000 3.756077 4.905995 3.012926 2.852259 2.543001 2.996789 1.529205 0.000000 2.402498 4.170451 3.172772 3.730394 2.558250 1.513502 2.894867 2.548541 0.000000 3.364362 3.683012 3.405586 2.450908 2.913178 2.549870 2.541999 1.508024 1.407442 0.000000 4.773347 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|37 H 1S|2S 1.13231 0.85945 0.94458 0.90823 1.14617 1.10925 1.20423 0.36445 0.32186 0.42120 1.13219 0.85957 0.94049 0.88038 1.03003 1.21296 1.25302 0.24886 0.42925 0.45657 1.15935 0.83088 0.83265 0.80870 1.08890 1.02344 0.94630 0.30437 0.16913 0.13095 1.15902 0.83143 0.80743 0.76478 1.00544 0.99220 1.15709 0.23520 0.28011 0.49011 1.17432 0.81398 0.72794 0.60136 0.89682 0.88035 0.83491 0.07856 0.07311 0.04979 1.17435 0.81385 0.73274 0.68637 0.91727 0.82092 0.84313 0.15040 0.12922 0.10891 1.17422 0.81413 0.71995 0.65480 0.89291 0.89734 0.89721 0.16571 0.10145 0.18960 1.17419 0.81416 0.72120 0.64828 0.88134 0.90613 0.91670 0.10137 0.20875 0.15126 1.17428 0.81383 0.75152 0.38945 0.88888 0.89499 0.84159 -0.09570 -0.27318 0.12545 1.17426 0.81381 0.74800 0.39996 0.89111 0.89746 0.83862 -0.07547 -0.03717 0.17709 1.17429 0.81417 0.73519 0.50137 0.83148 0.87635 0.91153 0.04146 0.06871 0.09984 1.17429 0.81390 0.75720 0.34536 0.94375 0.82565 0.84042 -0.01265 0.03771 0.12244 1.17430 0.81405 0.74798 0.52966 0.90585 0.90575 0.83408 0.08986 0.22214 0.23809 1.17426 0.81393 0.76861 0.27232 0.79556 0.91236 0.89362 -0.00222 0.05735 0.13452 1.17422 0.81425 0.72668 0.67415 0.89963 0.90778 0.92094 0.19242 0.19818 0.22795 1.17422 0.81425 0.72602 0.68516 0.92480 0.90788 0.89265 0.22942 0.20659 0.17095 1.17426 0.81408 0.74127 0.53826 0.92587 0.89054 0.84952 0.20821 0.08671 0.22928 0.52848 0.25853 0.52492 0.27676 0.51379 0.24360 0.52117 0.25947 0.51860 0.27506 0.51521 0.24049 0.51452 0.25844 0.52548 0.25083 0.52130 0.24168 0.50176 0.17024 0.51727 0.25121 0.51399 0.27795 0.51438 0.26376 0.51514 0.28560 0.51510 0.27720 0.51281 0.24705 0.51975 0.27153 0.49315 0.18240 0.49917 0.18253 0.49066 0.14795 -2.0528 0.4263 -0.8066 2.2464 -86.3619 -96.5637 -102.6119 3.4714 -6.2366 9.3841 8.8173 -1.3845 -7.4327 3.4714 -6.2366 9.3841 95.4028 2.1090 -0.2085 1.9332 -21.8246 -35.5941 17.0572 -2.2319 2.6027 10.5973 -4037.9243 -1088.9379 -629.9873 -66.3882 -178.7721 115.0429 42.8467 -16.8611 5.7954 -890.7022 -805.0801 -293.6172 39.8802 -0.6987 15.9379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:15,16,8,13,7,17,11,10,9,5,14,12,6,4,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3,11.3,12.3/rA:37OONNCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s3;s4s10;s9;s2s12;s11;s11;s13s14;s5;s6;s7;s7;s8;s8;s3;s11;s13;s1;s15;s15;s15;s16;s16;s16;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350665 0.000000 3.757853 6.688745 0.000000 5.769645 2.674495 5.343933 0.000000 2.486245 6.542217 1.476340 5.208120 0.000000 1.489242 5.749186 2.464306 5.037293 1.550492 0.000000 3.053268 6.222661 2.504215 4.425333 1.543886 2.509040 0.000000 3.805590 4.931087 2.963665 2.922371 2.542342 3.007847 1.541005 0.000000 2.418430 4.231548 3.138129 3.754243 2.573476 1.517701 2.894427 2.569529 0.000000 3.407146 3.711607 3.336542 2.476914 2.920044 2.561427 2.550104 1.521224 1.420605 0.000000 5.003266 7.817617 1.484101 6.146877 2.550998 3.861453 3.152111 3.699247 4.545247 4.482161 0.000000 4.606660 2.394687 4.573133 1.395507 4.332892 3.859992 3.858718 2.538509 2.456371 1.425184 5.639533 0.000000 3.096553 3.760210 4.279185 4.229641 3.856043 2.517074 4.300238 3.864872 1.413906 2.460148 5.734027 2.835523 0.000000 4.971865 1.420392 5.412830 2.416948 5.185565 4.331141 4.992702 3.843653 2.814070 2.455722 6.632214 1.423275 2.429315 0.000000 5.359507 9.183321 2.554657 7.544160 3.160106 4.507226 3.912184 4.875615 5.546538 5.692221 1.555051 6.966794 6.718523 7.925287 0.000000 6.206117 8.076002 2.453488 6.543828 3.844940 4.891341 4.463669 4.614477 5.328659 5.213472 1.542800 6.134207 6.330305 7.023208 2.551989 0.000000 4.367055 2.492879 5.307025 3.716937 5.010152 3.825778 5.182011 4.370761 2.453090 2.849739 6.685743 2.466847 1.411871 1.405032 7.831363 7.121804 0.000000 2.566843 7.577413 2.169745 6.258336 1.121806 2.159901 2.170745 3.499192 3.484629 3.962666 2.852600 5.386996 4.664038 6.200681 2.864163 4.275570 5.916797 0.000000 2.122035 6.196859 2.599101 5.785437 2.178909 1.115576 3.468589 3.935078 2.157648 3.372600 4.004295 4.543639 2.683948 4.794934 4.533392 4.827655 4.056493 2.574724 0.000000 2.628325 6.385746 3.427379 4.749809 2.146900 2.666158 1.106748 2.183863 3.084119 2.893267 4.153100 4.133342 4.379004 5.160287 4.691315 5.524785 5.272418 2.449362 3.726500 0.000000 3.989596 7.095007 2.834405 5.034716 2.198939 3.486152 1.106374 2.184533 3.967114 3.496967 2.926929 4.702245 5.379663 5.938245 3.519798 4.293667 6.229448 2.504456 4.339091 1.784285 0.000000 4.454042 4.995726 4.021424 2.692271 3.489439 3.925807 2.169055 1.110437 3.381433 2.171077 4.588071 2.739239 4.563198 4.112980 5.697628 5.505394 4.861287 4.315870 4.929303 2.454153 2.548494 0.000000 4.634053 5.200704 2.742875 3.062278 2.888190 3.584294 2.174003 1.110215 3.181643 2.152653 3.191357 2.915092 4.407450 4.224272 4.561746 3.833102 4.836320 3.873591 4.316626 3.087775 2.450709 1.786907 0.000000 3.906784 6.871130 1.029720 5.886803 2.095936 2.564186 3.393411 3.785320 3.300651 3.816782 2.092728 4.975150 4.173594 5.582902 2.888905 2.615898 5.261947 2.610825 2.242232 4.199925 3.824361 4.882151 3.581581 0.000000 5.245824 7.703652 2.097117 5.724730 2.781583 4.208081 2.789704 3.243638 4.714517 4.340039 1.108582 5.431962 6.015361 6.592971 2.170628 2.159211 6.852453 3.159580 4.608645 3.820100 2.279683 3.941572 2.666479 2.968181 0.000000 3.056284 4.661355 4.644281 5.324630 4.196121 2.700184 4.911301 4.741199 2.173649 3.447973 6.127382 3.930521 1.095030 3.423784 6.932081 6.729735 2.176537 4.814061 2.506971 4.920350 5.983505 5.497411 5.283563 4.342872 6.557950 0.000000 0.993706 7.320175 3.916183 6.671216 2.664800 2.028776 3.446642 4.471956 3.278263 4.267754 5.018688 5.534563 3.944104 5.929262 5.082020 6.283088 5.274116 2.320844 2.346171 3.037704 4.206125 5.148632 5.219477 3.991837 5.354490 3.737094 0.000000 4.819464 9.258038 2.824529 7.592843 2.871484 4.246215 3.519813 4.753765 5.425375 5.619906 2.215201 6.975720 6.647044 7.954064 1.105786 3.523227 7.826239 2.258037 4.413769 4.091017 3.093425 5.490234 4.675933 3.276772 2.546123 6.831225 4.441154 0.000000 5.523344 9.530851 2.863935 8.144310 3.568042 4.658431 4.632050 5.571413 5.790067 6.160129 2.202255 7.434056 6.806967 8.242238 1.107247 2.797625 7.982175 3.202302 4.417621 5.361638 4.428433 6.489972 5.280996 2.794676 3.097235 6.864422 5.150380 1.792359 0.000000 6.394750 9.990329 3.499543 8.184109 4.149908 5.562564 4.666008 5.565613 6.531206 6.533067 2.206040 7.750556 7.737877 8.787649 1.106378 2.817960 8.794723 3.859265 5.629685 5.459392 4.061502 6.281366 5.134121 3.880069 2.500228 8.001078 6.111506 1.785196 1.790638 0.000000 6.322877 8.385446 2.738348 7.158085 4.166375 4.992723 5.086908 5.301118 5.522822 5.660064 2.194346 6.588652 6.355964 7.299843 2.832171 1.108318 7.209650 4.511554 4.677821 6.088868 5.061816 6.283088 4.617303 2.463456 3.090489 6.596689 6.326472 3.840625 2.624950 3.216747 0.000000 7.140919 8.993595 3.426655 7.298237 4.713275 5.890405 5.177213 5.373755 6.359668 6.142467 2.197737 7.031271 7.407104 7.994463 2.783318 1.104950 8.173244 5.020091 5.866911 6.234224 4.796874 6.152014 4.529302 3.660986 2.520805 7.824677 7.161704 3.812516 3.108730 2.595610 1.786324 0.000000 6.341767 7.283866 2.676942 5.773594 4.063714 4.940410 4.492915 4.266630 5.053525 4.758171 2.187256 5.472994 5.983709 6.347073 3.513655 1.103711 6.584218 4.736075 4.950745 5.587201 4.439300 5.118265 3.346960 2.887601 2.492357 6.507925 6.584618 4.373100 3.822428 3.816557 1.789717 1.797413 0.000000 5.127345 2.759711 6.252805 4.592331 5.987047 4.701235 6.247668 5.468573 3.449912 3.947584 7.652357 3.460002 2.184754 2.176211 8.767143 8.011258 1.097860 6.841615 4.772758 6.293901 7.306621 5.936373 5.912520 6.092955 7.883956 2.516572 5.988868 8.778257 8.834123 9.751629 8.004052 9.077367 7.464304 0.000000 6.608134 2.255551 6.277699 1.016184 6.184879 5.910256 5.436152 3.938348 4.537107 3.377399 7.085175 2.081158 4.769682 2.574741 8.512757 7.373585 3.976641 7.242999 6.601489 5.718628 6.044134 3.655429 4.030760 6.757722 6.676834 5.846632 7.540380 8.593520 9.088261 9.141865 7.956869 8.114936 6.531839 4.671178 0.000000 5.952168 3.684411 5.174862 1.013306 5.071493 5.200156 4.094273 2.593198 4.122911 2.718993 5.766010 2.109995 4.862592 3.349839 7.146550 6.198529 4.563044 6.081418 6.018234 4.497912 4.505481 2.155830 2.587722 5.855297 5.189471 5.945474 6.784357 7.191943 7.852928 7.683878 6.939929 6.843629 5.456519 5.505420 1.757356 0.000000 6.741578 0.987333 7.311551 3.658578 7.159427 6.208361 6.974530 5.767440 4.714126 4.441564 8.513245 3.240119 3.959375 1.994626 9.845940 8.737763 2.561657 8.162952 6.539912 7.091925 7.900772 5.894121 6.063960 7.382913 8.487186 4.693920 7.699465 9.923459 10.111331 10.697104 8.949600 9.692886 7.961186 2.409408 3.215018 4.669751 0.000000 0.7766221 0.2751377 0.2429509 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9286 LenP2D= 30378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.916554331715 -766.015139103520 -0.098584771805 -766.282070689115 -0.266931585595 -766.290046636660 -0.007975947545 -766.306316107163 -0.016269470503 -766.307897408277 -0.001581301113 -766.307935789165 -0.000038380888 -766.307944371809 -0.000008582644 -766.307560190362 0.000384181447 -766.307560364740 -0.000000174378 -766.307560578866 -0.000000214126 -766.307561230855 -0.000000651989 -766.307561245879 -0.000000015024 -766.307561246311 -0.000000000432 -766.307561246502 -0.000000000192 -766.307561246519 -0.000000000016 -766.307561246530 -0.000000000012 -766.307561247 17 7.635460613402e+02 -4.340482688637e+03 1.534346995766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.07633804e-01 1.67712714e-01 -3.17338229e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 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 1 0.021892076 -0.015549476 0.022944321 0.022995058 0.032962534 0.009394078 0.017279653 0.007036966 0.005290545 0.001949475 -0.010481354 -0.006934317 0.011801101 0.005196966 -0.003061574 0.000650700 0.019399805 -0.007674329 0.009344939 -0.011117625 0.007554706 -0.003271927 -0.002133766 0.000704690 -0.003558463 -0.005520576 0.002174569 -0.009710359 -0.003598684 -0.000469949 -0.015208964 0.010333356 -0.011467281 0.003162973 0.035704307 0.018406945 -0.005610580 -0.007499876 -0.003511446 -0.011804763 -0.024406779 -0.008246526 -0.020077616 0.005621215 0.008772521 -0.001079146 0.002572352 -0.006506704 -0.006160120 -0.009567531 -0.002397976 -0.008956312 -0.009720161 0.007024459 -0.003724044 0.001093778 -0.013346980 0.002169942 -0.006789316 0.001511994 -0.006834416 0.004211177 -0.002049898 0.004267831 0.005480976 0.006040346 -0.002156705 0.007264800 -0.004465043 -0.001004837 -0.003190885 -0.011183112 0.007484822 -0.000443839 0.006960964 -0.002413286 -0.005079631 -0.001650833 -0.013495957 -0.011670543 0.002244917 0.001864789 -0.004138896 0.005029807 0.000335770 -0.005139608 -0.004885590 -0.006710866 0.003136751 0.000734374 -0.002728589 -0.003836355 -0.006613240 -0.005406612 0.003082697 0.001627495 0.005378177 0.001689130 -0.001812977 0.007301031 -0.002255543 -0.004041896 0.003509919 0.000859852 -0.000763339 -0.002639084 0.000861830 0.001054655 0.011164391 -0.004368048 -0.006388376 0.035704307 0.009542772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -766.329682811527 -766.329858902452 -0.000176090924 -766.329856000222 0.000002902230 -766.329860274327 -0.000004274105 -766.330006365051 -0.000146090724 -766.330006691311 -0.000000326260 -766.330006647510 0.000000043801 -766.330006931313 -0.000000283803 -766.330006943333 -0.000000012020 -766.330006943460 -0.000000000128 -766.330006943544 -0.000000000083 -766.330006943516 0.000000000027 -766.330006944 12 7.624905106164e+02 -4.307133148456e+03 1.518419111956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783876 -18.749149 -13.988575 -13.971870 -9.944883 -9.944452 -9.929475 -9.926038 -9.922711 -9.891989 -9.890415 -9.888795 -9.887564 -9.883959 -9.880979 -9.880479 -9.879124 -0.957499 -0.914406 -0.824181 -0.820238 -0.754120 -0.719079 -0.686125 -0.665029 -0.646463 -0.626296 -0.613319 -0.564176 -0.558707 -0.527745 -0.520093 -0.497221 -0.466475 -0.463530 -0.448024 -0.440140 -0.418182 -0.414843 -0.398474 -0.388598 -0.385834 -0.378593 -0.369841 -0.358229 -0.346403 -0.341629 -0.339358 -0.335258 -0.326611 -0.321345 -0.303157 -0.298733 -0.295615 -0.290724 -0.281163 -0.275056 -0.269193 -0.261109 -0.252832 -0.210210 -0.187369 -0.162349 -0.149085 -0.013020 -0.002962 0.035626 0.056342 0.067736 0.076844 0.086342 0.099648 0.108517 0.111970 0.113296 0.125421 0.135026 0.138076 0.141310 0.145348 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1.737753 1.765366 22.319868 22.509409 22.562887 22.607070 22.626072 22.638217 22.643447 22.655211 22.682075 22.704721 22.722034 22.758162 22.832645 31.517824 31.545932 41.525231 41.538235 29.117374 29.118295 22.047013 22.048317 15.955642 15.958505 15.954878 15.960952 15.958655 15.953955 15.954628 15.956818 15.953479 15.956708 15.956787 15.956569 15.954577 2.568247 2.494606 1.811787 1.767891 1.587900 1.483246 1.501385 1.697358 1.619431 1.653020 1.368721 1.495921 1.545784 1.461576 1.532744 1.514073 1.280658 1.506279 1.377583 1.532760 1.410015 1.209951 1.244425 1.255713 1.150268 1.184157 1.337206 1.185281 1.358376 1.351742 1.511115 1.088271 1.330185 1.428775 1.280884 1.832264 1.287858 1.421401 1.598814 1.537411 1.631713 1.756850 1.336114 2.192967 1.446677 1.702376 1.610324 1.640972 1.557429 1.491440 1.418001 1.344370 1.341084 1.138132 1.215679 1.206078 1.566864 1.602265 1.266942 1.307350 1.447963 1.307169 1.391433 1.079315 1.234819 1.228195 1.578465 1.515802 1.243699 1.417608 1.232444 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57.401410 57.400220 57.386092 57.387806 57.389279 57.390824 57.396378 57.388003 80.071019 80.072452 105.846623 105.846072 7.624905106164D+02 PT2036.100S Wed Jul 5 03:43:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N 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 H -0.411744 -0.443320 -0.294679 -0.722814 -0.131148 -0.377164 -0.507327 -0.523384 0.488891 0.172307 -0.054396 0.151927 -0.461754 0.179686 -0.736204 -0.731945 -0.458007 0.212989 0.198318 0.242608 0.219363 0.206343 0.244299 0.227040 0.223689 0.237021 0.327996 0.231522 0.208058 0.221855 0.199264 0.207708 0.240136 0.208721 0.324447 0.318304 0.361395 0.00000 -9.94445 -9.92948 -9.92604 -9.92271 -9.89199 -9.89041 -9.88880 -9.88756 -9.88396 -9.88098 -9.88048 -9.87912 -0.95750 -0.91441 -0.82418 -0.82024 -0.75412 -0.71908 -0.68612 -0.66503 -0.64646 -0.62630 -0.61332 -0.56418 -0.55871 -0.52775 -0.52009 -0.49722 -0.46648 -0.46353 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78388 -18.74915 -13.98857 -13.97187 -9.94488 -9.94445 -9.92948 -9.92604 -9.92271 -9.89199 -9.89041 -9.88880 -9.88756 -9.88396 -9.88098 -9.88048 -9.87912 -0.95750 -0.91441 -0.82418 -0.82024 -0.75412 -0.71908 -0.68612 -0.66503 -0.64646 -0.62630 -0.61332 -0.56418 -0.55871 -0.52775 -0.52009 -0.49722 -0.46648 -0.46353 -0.44802 -0.44014 -0.41818 -0.41484 -0.39847 -0.38860 -0.38583 -0.37859 -0.36984 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0.72100 0.65200 0.88649 0.89203 0.88840 0.16167 0.10718 0.16861 1.17423 0.81418 0.71994 0.66634 0.87977 0.89842 0.90306 0.10677 0.20321 0.15041 1.17431 0.81385 0.75105 0.40590 0.87988 0.88988 0.84129 -0.07717 -0.26315 0.11787 1.17430 0.81385 0.74553 0.42823 0.87777 0.88984 0.83825 -0.05729 -0.05553 0.16668 1.17439 0.81421 0.73438 0.52759 0.81062 0.85425 0.90972 0.04408 0.07216 0.10389 1.17432 0.81393 0.75771 0.36035 0.92892 0.82762 0.83628 -0.00056 0.03046 0.12223 1.17433 0.81408 0.74696 0.54279 0.89149 0.90262 0.83611 0.08442 0.21744 0.23092 1.17437 0.81396 0.76525 0.33523 0.77186 0.89250 0.88640 0.02355 0.06120 0.15240 1.17428 0.81431 0.72601 0.68129 0.88160 0.90425 0.91416 0.16369 0.20239 0.22708 1.17426 0.81428 0.72537 0.69586 0.92648 0.90138 0.87630 0.23714 0.20100 0.15752 1.17431 0.81413 0.74112 0.54033 0.91393 0.88150 0.84618 0.17494 0.07978 0.22865 0.51638 0.29545 0.51696 0.29198 0.50973 0.25242 0.51594 0.28050 0.51317 0.28751 0.50914 0.25334 0.50574 0.25663 0.51984 0.27412 0.51697 0.24564 0.49163 0.18424 0.51228 0.26803 0.50959 0.28903 0.50967 0.27711 0.50996 0.29282 0.51043 0.28283 0.50931 0.25154 0.51409 0.27577 0.48802 0.17486 0.49698 0.18650 0.48351 0.15717 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N 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 H -0.433026 -0.477388 -0.348401 -0.705950 -0.107347 -0.345630 -0.465813 -0.516325 0.466288 0.178366 -0.045294 0.148743 -0.441166 0.123295 -0.689052 -0.709589 -0.394874 0.188173 0.191059 0.237850 0.203566 0.199321 0.237517 0.237629 0.206041 0.237388 0.324123 0.219696 0.201385 0.213221 0.197221 0.206738 0.239143 0.210139 0.337115 0.316521 0.359319 0.00000 -6.81488164e-01 2.90094638e-01 -3.71489847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7322 0.7373 -0.9442 2.1061 -86.9293 -97.3192 -101.4036 4.5055 -6.3523 8.2927 8.2880 -2.1018 -6.1862 4.5055 -6.3523 8.2927 110.1866 1.8165 -4.3740 2.5017 -9.9716 -39.0027 19.1053 -2.2039 4.9835 13.4205 -3989.5193 -1142.3820 -698.1394 -58.4902 -171.6147 102.5674 62.8905 12.0857 32.9252 -901.6674 -798.0975 -311.9275 33.7799 3.4015 12.2040 0 -766.3300069 6.358E-9 7.863E-5 6.1619475,-1.5626694,-4.5992781,3.3497344,-4.7227949,6.1654124 C01 [X(C13H20N2O2)] -0.6814882 0.2900946 -0.3714898 @ 0.000042018 0.000117041 -0.000167148 -0.000165648 -0.000039931 0.000026173 -0.000274007 -0.000030207 0.000014797 -0.000048751 -0.000001306 -0.000066159 0.000043781 0.000234036 -0.000022386 0.000096943 -0.000254081 0.000134167 -0.000021466 -0.000056796 0.000065120 0.000018735 -0.000066442 -0.000017390 0.000016679 0.000112148 0.000014198 -0.000027203 -0.000070709 -0.000032158 0.000227343 0.000017411 -0.000135382 -0.000052722 0.000117234 0.000111036 0.000021178 0.000060636 0.000004175 0.000279704 -0.000054820 -0.000127085 -0.000162182 0.000033252 0.000129341 -0.000030182 0.000141804 -0.000006808 -0.000134598 -0.000051877 0.000009677 -0.000068754 -0.000049321 0.000030642 -0.000001826 -0.000018039 -0.000028107 0.000010654 0.000004382 -0.000065309 -0.000007480 0.000028053 -0.000004165 0.000001347 0.000009471 0.000020534 0.000026670 0.000060095 -0.000002774 0.000051410 0.000013591 0.000038611 0.000021290 -0.000045200 0.000072690 -0.000018334 -0.000011896 -0.000004640 -0.000083661 -0.000044885 0.000035530 0.000051153 -0.000017780 -0.000033977 0.000028360 -0.000045446 -0.000008642 0.000023369 0.000002464 -0.000044611 0.000006279 -0.000022507 0.000010147 0.000014200 -0.000038310 0.000015113 0.000005563 -0.000023313 0.000000865 0.000021906 0.000031135 -0.000000725 0.000016050 -0.000008605 0.000005177 0.000025303 -0.000032047 0.000028819 0.000046879 0.000000765 0.000000653 216.15129999999988 AuxInfo=1/0/N:15,16,8,13,7,17,11,10,9,5,14,12,6,4,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3,11.3,12.3/rA:37OONNCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s3;s4s10;s9;s2s12;s11;s11;s13s14;s5;s6;s7;s7;s8;s8;s3;s11;s13;s1;s15;s15;s15;s16;s16;s16;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000129815 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:15,16,8,13,7,17,11,10,9,5,14,12,6,4,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3,11.3,12.3/rA:37OONNCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s3;s4s10;s9;s2s12;s11;s11;s13s14;s5;s6;s7;s7;s8;s8;s3;s11;s13;s1;s15;s15;s15;s16;s16;s16;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20436.inp" -scrdir="/scratch/" chk=000129815-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129815 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 16 16 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000372 0.000109 0.101304 0.028335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.790017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.8935411410 210 488 210 64 64 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:15,16,8,13,7,17,11,10,9,5,14,12,6,4,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3,11.3,12.3/rA:37OONNCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s3;s4s10;s9;s2s12;s11;s11;s13s14;s5;s6;s7;s7;s8;s8;s3;s11;s13;s1;s15;s15;s15;s16;s16;s16;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350664 0.000000 3.757852 6.688744 0.000000 5.769645 2.674496 5.343933 0.000000 2.486245 6.542217 1.476339 5.208120 0.000000 1.489242 5.749186 2.464306 5.037294 1.550493 0.000000 3.053267 6.222661 2.504215 4.425333 1.543886 2.509041 0.000000 3.805589 4.931087 2.963664 2.922372 2.542342 3.007848 1.541004 0.000000 2.418430 4.231547 3.138129 3.754243 2.573476 1.517701 2.894427 2.569529 0.000000 3.407145 3.711607 3.336542 2.476915 2.920043 2.561426 2.550104 1.521224 1.420605 0.000000 5.003265 7.817616 1.484101 6.146878 2.550998 3.861454 3.152111 3.699247 4.545247 4.482160 0.000000 4.606659 2.394687 4.573132 1.395508 4.332892 3.859992 3.858718 2.538509 2.456370 1.425185 5.639532 0.000000 3.096553 3.760209 4.279185 4.229641 3.856044 2.517074 4.300238 3.864872 1.413906 2.460148 5.734026 2.835523 0.000000 4.971865 1.420393 5.412830 2.416948 5.185565 4.331141 4.992702 3.843653 2.814069 2.455722 6.632214 1.423275 2.429314 0.000000 5.359507 9.183322 2.554658 7.544160 3.160106 4.507226 3.912184 4.875615 5.546539 5.692221 1.555051 6.966794 6.718523 7.925286 0.000000 6.206117 8.076002 2.453489 6.543829 3.844940 4.891342 4.463670 4.614477 5.328659 5.213472 1.542800 6.134207 6.330305 7.023208 2.551989 0.000000 4.367055 2.492879 5.307024 3.716937 5.010152 3.825778 5.182011 4.370761 2.453090 2.849739 6.685743 2.466847 1.411870 1.405031 7.831363 7.121804 0.000000 2.566843 7.577412 2.169744 6.258336 1.121805 2.159901 2.170745 3.499192 3.484628 3.962665 2.852599 5.386996 4.664038 6.200680 2.864163 4.275570 5.916796 0.000000 2.122035 6.196858 2.599100 5.785436 2.178909 1.115575 3.468589 3.935077 2.157648 3.372599 4.004295 4.543639 2.683948 4.794933 4.533393 4.827655 4.056492 2.574723 0.000000 2.628325 6.385746 3.427379 4.749809 2.146900 2.666158 1.106748 2.183863 3.084119 2.893266 4.153099 4.133342 4.379004 5.160286 4.691315 5.524785 5.272418 2.449362 3.726500 0.000000 3.989596 7.095007 2.834405 5.034716 2.198939 3.486153 1.106374 2.184533 3.967114 3.496966 2.926929 4.702245 5.379662 5.938245 3.519798 4.293667 6.229448 2.504456 4.339090 1.784284 0.000000 4.454041 4.995725 4.021423 2.692270 3.489438 3.925807 2.169055 1.110437 3.381433 2.171076 4.588070 2.739239 4.563197 4.112980 5.697628 5.505394 4.861287 4.315870 4.929302 2.454152 2.548494 0.000000 4.634053 5.200704 2.742875 3.062278 2.888190 3.584295 2.174004 1.110215 3.181643 2.152653 3.191356 2.915092 4.407450 4.224271 4.561747 3.833102 4.836320 3.873591 4.316626 3.087775 2.450709 1.786907 0.000000 3.906784 6.871131 1.029720 5.886804 2.095936 2.564187 3.393411 3.785320 3.300652 3.816782 2.092727 4.975150 4.173594 5.582902 2.888905 2.615899 5.261947 2.610824 2.242232 4.199925 3.824360 4.882151 3.581581 0.000000 5.245825 7.703652 2.097118 5.724730 2.781583 4.208082 2.789705 3.243638 4.714517 4.340039 1.108583 5.431962 6.015361 6.592971 2.170628 2.159211 6.852453 3.159580 4.608645 3.820099 2.279683 3.941572 2.666480 2.968181 0.000000 3.056283 4.661355 4.644280 5.324630 4.196121 2.700183 4.911300 4.741199 2.173649 3.447973 6.127381 3.930521 1.095030 3.423784 6.932081 6.729735 2.176537 4.814060 2.506970 4.920350 5.983504 5.497411 5.283562 4.342872 6.557950 0.000000 0.993707 7.320175 3.916182 6.671217 2.664800 2.028775 3.446641 4.471956 3.278263 4.267754 5.018687 5.534563 3.944104 5.929262 5.082020 6.283088 5.274116 2.320844 2.346172 3.037704 4.206125 5.148632 5.219477 3.991837 5.354490 3.737094 0.000000 4.819464 9.258038 2.824529 7.592844 2.871484 4.246215 3.519813 4.753765 5.425375 5.619905 2.215201 6.975719 6.647044 7.954063 1.105786 3.523227 7.826239 2.258037 4.413769 4.091016 3.093425 5.490234 4.675933 3.276772 2.546123 6.831225 4.441153 0.000000 5.523344 9.530852 2.863936 8.144311 3.568042 4.658432 4.632050 5.571414 5.790067 6.160129 2.202255 7.434056 6.806968 8.242238 1.107247 2.797624 7.982175 3.202303 4.417622 5.361639 4.428433 6.489973 5.280996 2.794676 3.097235 6.864422 5.150380 1.792359 0.000000 6.394749 9.990329 3.499543 8.184109 4.149907 5.562565 4.666008 5.565612 6.531205 6.533066 2.206040 7.750555 7.737876 8.787649 1.106378 2.817960 8.794722 3.859265 5.629685 5.459391 4.061501 6.281366 5.134120 3.880069 2.500227 8.001077 6.111505 1.785196 1.790638 0.000000 6.322876 8.385445 2.738349 7.158085 4.166375 4.992723 5.086908 5.301118 5.522822 5.660064 2.194346 6.588651 6.355964 7.299842 2.832171 1.108318 7.209649 4.511554 4.677821 6.088868 5.061816 6.283088 4.617303 2.463456 3.090489 6.596688 6.326472 3.840625 2.624950 3.216747 0.000000 7.140919 8.993594 3.426655 7.298236 4.713274 5.890405 5.177213 5.373754 6.359668 6.142466 2.197737 7.031270 7.407104 7.994463 2.783318 1.104949 8.173243 5.020090 5.866911 6.234224 4.796873 6.152013 4.529301 3.660985 2.520804 7.824676 7.161704 3.812516 3.108730 2.595610 1.786325 0.000000 6.341767 7.283866 2.676943 5.773594 4.063714 4.940411 4.492916 4.266630 5.053525 4.758171 2.187257 5.472994 5.983709 6.347072 3.513656 1.103711 6.584218 4.736075 4.950745 5.587201 4.439300 5.118265 3.346960 2.887601 2.492358 6.507924 6.584618 4.373101 3.822428 3.816558 1.789717 1.797413 0.000000 5.127344 2.759711 6.252804 4.592332 5.987047 4.701234 6.247668 5.468573 3.449912 3.947585 7.652356 3.460002 2.184754 2.176211 8.767143 8.011259 1.097860 6.841614 4.772757 6.293901 7.306621 5.936373 5.912520 6.092955 7.883957 2.516572 5.988868 8.778257 8.834123 9.751629 8.004051 9.077367 7.464304 0.000000 6.608133 2.255552 6.277698 1.016183 6.184879 5.910256 5.436152 3.938348 4.537106 3.377399 7.085175 2.081158 4.769682 2.574741 8.512757 7.373585 3.976641 7.242998 6.601489 5.718628 6.044134 3.655429 4.030760 6.757722 6.676834 5.846632 7.540380 8.593520 9.088261 9.141864 7.956869 8.114935 6.531838 4.671179 0.000000 5.952168 3.684411 5.174863 1.013306 5.071493 5.200156 4.094273 2.593198 4.122910 2.718993 5.766010 2.109995 4.862592 3.349839 7.146551 6.198529 4.563043 6.081418 6.018234 4.497912 4.505481 2.155830 2.587723 5.855297 5.189472 5.945473 6.784357 7.191944 7.852929 7.683877 6.939930 6.843629 5.456520 5.505420 1.757356 0.000000 6.741578 0.987332 7.311550 3.658578 7.159427 6.208361 6.974529 5.767440 4.714125 4.441564 8.513244 3.240118 3.959375 1.994626 9.845940 8.737763 2.561657 8.162951 6.539911 7.091925 7.900771 5.894120 6.063960 7.382913 8.487186 4.693920 7.699465 9.923459 10.111331 10.697103 8.949599 9.692886 7.961186 2.409408 3.215018 4.669750 0.000000 C13H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:15,16,8,13,7,17,11,10,9,5,14,12,6,4,3,2,1/E:(1,2)/CRV:4.3,6.3,8.3,9.3,11.3,12.3/rA:37OONNCCCCC3C3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s7;s6;s8s9;s3;s4s10;s9;s2s12;s11;s11;s13s14;s5;s6;s7;s7;s8;s8;s3;s11;s13;s1;s15;s15;s15;s16;s16;s16;s17;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7766221 0.2751377 0.2429509 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= 10153 NPrTT= 51138 LenC2= 9286 LenP2D= 30378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.49D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.958028547482 -766.042581972508 -0.084553425026 -766.299744999318 -0.257163026810 -766.310268458281 -0.010523458962 -766.328147618213 -0.017879159932 -766.330008842964 -0.001861224751 -766.330067365740 -0.000058522776 -766.330078903673 -0.000011537933 -766.330079587079 -0.000000683406 -766.329958918274 0.000120668805 -766.329959499807 -0.000000581533 -766.329959376679 0.000000123128 -766.329959586868 -0.000000210189 -766.329959593296 -0.000000006428 -766.329959593864 -0.000000000568 -766.329959593901 -0.000000000038 -766.329959593905 -0.000000000003 -766.329959594 17 7.624906422529e+02 -4.307133335280e+03 1.518419192292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140775. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.83D+02 1.00D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 7.17D+01 1.86D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 1.53D-01 4.53D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 5.49D-05 7.10D-04. 61 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 6.79D-09 8.05D-06. 4 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 6.59D-13 7.39D-08. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 6.11D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 511 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.536 12.207 158.960 14.489 -17.115 129.685 313.930 37.873 304.687 31.564 -57.405 233.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2614.200S Wed Jul 5 03:54:53 2017 -18.78388 -18.74915 -13.98858 -13.97189 -9.94488 -9.94445 -9.92947 -9.92604 -9.92272 -9.89198 -9.89042 -9.88879 -9.88756 -9.88395 -9.88098 -9.88047 -9.87912 -0.95750 -0.91440 -0.82418 -0.82024 -0.75411 -0.71908 -0.68612 -0.66503 -0.64646 -0.62630 -0.61332 -0.56418 -0.55871 -0.52774 -0.52009 -0.49722 -0.46647 -0.46353 -0.44802 -0.44014 -0.41818 -0.41484 -0.39847 -0.38860 -0.38583 -0.37859 -0.36984 -0.35823 -0.34640 -0.34163 -0.33936 -0.33526 -0.32661 -0.32135 -0.30316 -0.29873 -0.29562 -0.29072 -0.28116 -0.27505 -0.26919 -0.26111 -0.25283 -0.21021 -0.18737 -0.16236 -0.14908 -0.01302 -0.00296 0.03563 0.05634 0.06774 0.07684 0.08634 0.09965 0.10852 0.11197 0.11330 0.12542 0.13503 0.13808 0.14131 0.14535 0.15004 0.15356 0.16528 0.16877 0.17274 0.17512 0.18037 0.18411 0.19013 0.19770 0.20409 0.21054 0.21389 0.21737 0.22530 0.23257 0.23638 0.24825 0.25366 0.26126 0.27229 0.28917 0.29519 0.29632 0.30884 0.31604 0.32362 0.33313 0.33986 0.34450 0.35519 0.35876 0.36341 0.36836 0.37261 0.38793 0.39263 0.39653 0.40635 0.40770 0.41846 0.42251 0.42957 0.44047 0.44704 0.45121 0.45880 0.46843 0.47951 0.49474 0.50667 0.50874 0.51731 0.53360 0.55659 0.56269 0.57943 0.58915 0.62618 0.62768 0.64810 0.65380 0.68101 0.70654 0.70998 0.71264 0.73342 0.74934 0.78549 0.80921 0.82191 0.83049 0.84194 0.86167 0.87007 0.88388 0.89013 0.92408 0.93366 0.94487 0.96037 0.97928 0.98178 1.00115 1.00642 1.02551 1.05042 1.05465 1.07045 1.07697 1.09485 1.11081 1.12251 1.13878 1.15554 1.16168 1.16777 1.18901 1.20887 1.21430 1.22752 1.23602 1.26594 1.27783 1.32619 1.34723 1.42082 1.43219 1.46341 1.51975 1.59471 1.73776 1.76537 22.31987 22.50941 22.56289 22.60707 22.62607 22.63822 22.64345 22.65521 22.68208 22.70473 22.72204 22.75817 22.83265 31.51782 31.54591 41.52523 41.53824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N 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 H -0.432994 -0.477373 -0.348644 -0.705968 -0.107194 -0.345823 -0.465812 -0.516254 0.466549 0.178230 -0.045208 0.148680 -0.441082 0.123285 -0.689035 -0.709391 -0.394938 0.188195 0.191085 0.237841 0.203556 0.199309 0.237490 0.237670 0.206016 0.237347 0.324119 0.219693 0.201376 0.213206 0.197161 0.206691 0.239104 0.210140 0.337126 0.316528 0.359318 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 N C C C C C C C C C C C C C -0.108875 -0.118055 -0.110973 -0.052314 0.081001 -0.154738 -0.024415 -0.079455 0.466549 0.178230 0.160808 0.148680 -0.203734 0.123285 -0.054760 -0.066434 -0.184798 0.00000 6.70717962e-01 -3.35480384e-01 -3.52690206e-01 1.99536495e+02 1.22069841e+01 1.58959663e+02 1.44893003e+01 -1.71145148e+01 1.29684732e+02 -6.6091 -0.0004 0.0006 0.0008 6.5072 7.7574 22.1405 34.4708 57.4790 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8886 34.2554 57.4655 93.8823 132.6733 138.3618 187.5017 204.2742 213.0293 229.7068 245.8309 268.0625 278.9101 286.0351 290.1899 307.7299 316.5905 317.4265 351.8790 392.7522 399.3246 426.8711 450.7035 471.2845 487.4852 500.6648 511.1643 527.7531 566.8288 620.0580 631.7732 679.2948 701.3776 725.2205 770.4867 787.8464 823.9351 845.5319 879.0006 886.9478 895.0855 910.2085 914.5812 934.3413 963.2085 993.2435 1005.4761 1056.3105 1077.9752 1097.7391 1116.7313 1130.7572 1145.9062 1156.4104 1171.5279 1174.5976 1190.6072 1202.3734 1222.4239 1229.9141 1246.8257 1292.8814 1295.3183 1304.0118 1316.1309 1333.1296 1349.0895 1357.6703 1366.1985 1370.7613 1385.9365 1391.4839 1420.0056 1440.0292 1457.1601 1462.1454 1463.6056 1465.5212 1482.0253 1482.9140 1484.2267 1502.8232 1595.8165 1617.4945 1633.9363 2825.1358 2907.5983 2945.8590 2965.8875 2971.4419 2981.1476 2987.3220 3003.7823 3053.3189 3059.9232 3065.9524 3069.9837 3092.6384 3111.7973 3147.0141 3425.9021 3515.4742 3573.6471 3608.9992 3722.9992 2.7311 4.3490 3.5958 4.3576 3.9160 4.1137 2.7509 1.0794 2.8212 2.5216 1.5464 2.1440 2.1990 1.4220 1.3080 1.3667 3.1820 2.2262 2.6616 3.6175 2.8109 2.5961 2.8980 3.9087 1.0840 4.3797 3.2849 2.0833 4.0615 3.1313 3.2001 4.9611 3.0759 3.5370 2.0505 2.3586 2.4324 3.8470 2.3893 1.7582 1.9289 1.3230 2.2021 1.4324 3.0307 2.7870 2.0830 2.3375 1.7258 1.7501 1.8628 2.0751 1.2978 1.5448 1.3399 1.7678 1.9227 1.4493 1.6510 1.5032 2.8350 1.2351 1.3478 1.7260 1.4141 1.4149 1.6711 1.7269 1.4229 1.2493 1.2386 1.7895 4.5413 1.1842 1.1442 1.0589 1.0723 1.0837 1.2122 2.4217 1.1365 3.9809 2.4988 2.1863 3.7135 1.0801 1.0840 1.0582 1.0352 1.0413 1.0797 1.0936 1.0675 1.1023 1.0984 1.0994 1.0978 1.1001 1.0882 1.0954 1.0738 1.0655 1.0446 1.0662 1.1038 0.0008 0.0030 0.0070 0.0226 0.0406 0.0464 0.0570 0.0265 0.0754 0.0784 0.0551 0.0908 0.1008 0.0685 0.0649 0.0763 0.1879 0.1322 0.1942 0.3288 0.2641 0.2787 0.3468 0.5115 0.1518 0.6468 0.5057 0.3419 0.7688 0.7093 0.7526 1.3488 0.8915 1.0960 0.7172 0.8626 0.9729 1.6204 1.0877 0.8149 0.9105 0.6458 1.0852 0.7368 1.6567 1.6199 1.2407 1.5367 1.1815 1.2425 1.3687 1.5632 1.0040 1.2171 1.0835 1.4370 1.6058 1.2345 1.4536 1.3397 2.5967 1.2164 1.3323 1.7292 1.4432 1.4816 1.7919 1.8755 1.5648 1.3831 1.4017 2.0415 5.3953 1.4468 1.4314 1.3338 1.3533 1.3714 1.5686 3.1377 1.4751 5.2972 3.7493 3.3702 5.8413 5.0792 5.3995 5.4103 5.3650 5.4172 5.6535 5.7499 5.6749 6.0545 6.0592 6.0890 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