Gaussian 09 GINC-KIMIK2024 CBGUSER 000200349 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 229.1650031999999 0 1 AuxInfo=1/0/N:11,8,6,7,14,15,16,17,4,5,9,10,13,18,12,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:38FO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s2s10;s12;s13;s13;s14;s15;s1s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28724.inp" -scrdir="/scratch/" chk=000200349.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 000200349 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 12 4 5 9 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 11 12 31 32 33 34 13 14 15 16 35 17 36 18 37 18 38 1.3329 1.2141 1.5012 1.5003 1.4991 1.5381 1.111 1.1119 1.5372 1.1164 1.1112 1.5337 1.1048 1.1086 1.5339 1.1084 1.1046 1.1055 1.1063 1.5473 1.115 1.1095 1.5292 1.5284 1.1244 1.0967 1.096 1.1031 1.4972 1.4028 1.4066 1.3962 1.0936 1.3954 1.0955 1.3987 1.0889 1.3984 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 10 10 29 9 9 9 11 11 12 10 10 10 32 32 33 2 2 10 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 9 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 12 31 12 31 31 32 33 34 33 34 34 10 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 16 17 17 110.8908 110.8957 111.0803 109.7534 112.7394 107.7727 109.9156 109.3999 107.1627 109.8633 107.5657 112.7104 109.7651 109.9012 106.9418 111.1965 109.6315 109.2633 110.5595 109.5732 106.4969 110.9392 109.3696 109.7553 109.5606 110.5656 106.5457 109.9092 110.1683 110.1686 110.1924 110.1702 106.1725 108.3219 109.8988 113.7929 108.9002 110.5082 105.3159 112.2402 110.4009 107.5575 108.604 109.0814 108.897 111.9858 112.0314 110.0046 107.6548 107.3598 107.5885 122.0356 120.4108 117.5476 122.234 117.7948 119.963 120.5507 120.0756 119.3725 120.6476 119.0818 120.2699 117.8622 120.8537 121.2838 117.7232 120.8888 121.3872 118.3356 118.4171 123.2472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 9 12 12 12 31 31 31 9 9 11 11 31 31 2 2 10 10 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 7 21 22 7 21 22 10 29 30 10 29 30 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 12 31 11 12 31 11 12 31 32 33 34 32 33 34 32 33 34 2 13 2 13 2 13 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 1 17 1 17 1 16 1 16 59.9108 -62.9734 178.9706 -176.1851 60.9307 -57.1253 -60.2251 -179.6648 62.7007 175.9764 56.5368 -61.0977 148.306 29.4409 -88.3729 -87.8983 153.2366 35.4228 -57.3144 -179.8782 63.7606 67.2226 -55.3413 -171.7024 -175.3687 62.0674 -54.2937 57.7181 -63.2465 -179.7981 175.8041 54.8395 -61.7121 -66.8479 172.1875 55.636 54.9801 176.5893 -66.6017 177.0068 -61.384 55.425 -65.913 55.6962 172.5052 -55.076 -176.6708 66.5048 65.7758 -55.819 -172.6434 -177.0883 61.3169 -55.5076 91.797 -146.8834 -28.1914 -148.7082 -27.3885 91.3034 -33.4845 87.8351 -153.473 62.169 -176.7526 -57.1333 -60.1758 60.9025 -179.4782 -178.7328 -57.6545 61.9648 -15.9445 164.9431 107.5101 -71.6023 -133.8166 47.071 158.0989 -20.8634 -22.7736 158.2642 -179.591 -0.0015 -0.6506 178.9389 179.9363 0.2505 0.9495 -178.7363 0.014 179.8314 -179.5784 0.239 -0.5899 179.7427 179.0922 -0.5752 -179.7417 0.3503 0.4417 -179.4663 -179.9712 -0.0633 -0.3056 179.6023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9573 LenP2D= 30882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00308 0.00441 0.00492 0.00546 0.00713 0.00768 0.01090 0.01540 0.01737 0.02030 0.02078 0.02108 0.02112 0.02116 0.02121 0.02130 0.02154 0.02157 0.02880 0.03190 0.04029 0.04253 0.04402 0.04481 0.04897 0.04945 0.05064 0.05164 0.05439 0.05497 0.05609 0.05761 0.05856 0.05950 0.06198 0.06700 0.07898 0.07954 0.08010 0.08435 0.08911 0.09034 0.09308 0.09513 0.11984 0.12356 0.13400 0.15477 0.15657 0.15749 0.15997 0.16004 0.16039 0.16063 0.16169 0.16318 0.16982 0.18900 0.19674 0.21760 0.22080 0.22371 0.23715 0.24508 0.25001 0.25487 0.26218 0.27589 0.27918 0.28265 0.28775 0.28861 0.29612 0.30894 0.31129 0.31322 0.31798 0.32119 0.32205 0.32401 0.32473 0.32557 0.32745 0.32797 0.32815 0.33047 0.33136 0.33172 0.33252 0.33445 0.33807 0.34040 0.34162 0.34217 0.34280 0.34922 0.34958 0.35964 0.39479 0.41756 0.43372 0.45605 0.45970 0.46104 0.47963 0.52420 0.91578 RFO step: Lambda=-2.58599273D-07. 1 2 3 0.00251743 0.00000321 0.00000000 0.00000160 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.65883 2.39470 2.80534 2.80112 2.80084 2.91454 2.12242 2.08803 2.91522 2.09160 2.12436 2.92168 2.09224 2.09214 2.92200 2.09226 2.09262 2.09100 2.09806 2.92247 2.08812 2.11333 2.94010 2.91069 2.08900 2.08832 2.08811 2.08860 2.84484 2.68641 2.68994 2.66577 2.06741 2.65795 2.06838 2.65634 2.06661 2.66039 2.06679 1.95459 1.98038 1.97280 1.93481 1.94364 1.88332 1.89999 1.92225 1.87906 1.94195 1.89908 1.93525 1.91800 1.90256 1.86546 1.93471 1.90939 1.89527 1.93149 1.91176 1.88005 1.92968 1.89796 1.91041 1.91091 1.93281 1.88111 1.92100 1.92989 1.90864 1.92888 1.90766 1.86684 1.94788 1.89701 1.95620 1.87898 1.90440 1.87640 1.94383 1.91399 1.89318 1.89849 1.89991 1.91430 1.92508 1.95455 1.92372 1.88295 1.88889 1.88677 2.09621 2.08973 2.09590 2.15064 2.05764 2.07483 2.10972 2.10498 2.06848 2.11463 2.05714 2.11142 2.06188 2.12712 2.09418 2.05877 2.12953 2.09489 2.06771 2.06896 2.14652 1.01780 -1.10042 3.12409 -3.00616 1.15880 -0.89988 -1.01968 -3.13533 1.10096 3.00035 0.88469 -1.16219 2.52881 0.45918 -1.61227 -1.50442 2.70914 0.63769 -0.98109 -3.11582 1.11983 1.16263 -0.97211 -3.01964 -3.06414 1.08431 -0.96322 0.97843 -1.12006 3.11220 3.08298 0.98449 -1.06644 -1.16116 3.02353 0.97260 0.94766 3.08374 -1.14823 3.06947 -1.07764 0.97358 -1.14343 0.99265 3.04387 -0.94263 -3.07930 1.15386 1.14810 -0.98857 -3.03860 -3.06321 1.08330 -0.96673 2.96729 -1.21354 0.87675 -1.23555 0.86681 2.95710 0.79584 2.89820 -1.29469 1.02920 3.12647 -1.05554 -1.08225 1.01501 3.11619 3.11575 -1.07017 1.03101 -0.61601 2.58141 1.51367 -1.57209 -2.69334 0.50409 -3.04804 0.07981 0.03793 -3.11741 3.12654 -0.01170 -0.00119 -3.13942 -3.13379 0.00710 -0.00533 3.13556 0.00604 -3.13859 -3.13885 -0.00028 0.00662 -3.13592 -3.13425 0.00640 3.13713 -0.00473 -0.00149 3.13983 3.13979 -0.00153 -0.00088 3.14098 -0.00012 0.00002 0.00000 0.00002 -0.00010 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00011 -0.00001 0.00002 -0.00003 0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00002 -0.00004 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00003 0.00003 0.00003 0.00001 -0.00007 0.00000 0.00003 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00006 0.00010 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00016 0.00136 0.00144 0.00153 0.00169 0.00177 0.00186 0.00148 0.00156 0.00165 -0.00022 -0.00074 -0.00074 -0.00126 -0.00070 -0.00122 0.00221 0.00164 0.00273 0.00216 -0.00046 -0.00023 0.00012 0.00035 0.00036 0.00038 -0.00018 -0.00017 -0.00004 0.00018 -0.00027 -0.00004 0.00017 0.00011 0.00015 0.00009 0.00002 0.00003 -0.00020 -0.00019 -0.00008 -0.00009 -0.00002 -0.00003 -0.00024 0.00013 -0.00006 0.00023 -0.00018 -0.00001 0.00007 0.00001 -0.00003 -0.00001 0.00003 -0.00009 -0.00002 -0.00002 0.00010 -0.00002 -0.00003 0.00001 -0.00002 -0.00019 -0.00001 0.00005 0.00003 0.00029 0.00002 -0.00005 -0.00002 0.00004 -0.00029 0.00002 -0.00005 -0.00003 -0.00005 -0.00007 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00051 -0.00045 -0.00025 -0.00008 0.00001 0.00020 0.00007 -0.00013 -0.00008 -0.00003 -0.00011 -0.00016 0.00019 0.00007 0.00005 -0.00005 0.00005 -0.00006 -0.00011 0.00006 0.00012 -0.00002 0.00004 -0.00007 0.00005 -0.00004 0.00004 0.00005 -0.00010 -0.00002 0.00008 -0.00007 0.00006 -0.00017 -0.00042 0.00015 -0.00015 0.00027 0.00032 -0.00057 -0.00011 0.00032 0.00018 0.00006 0.00014 -0.00004 0.00008 -0.00011 0.00007 -0.00002 0.00002 -0.00026 -0.00027 0.00054 0.00009 -0.00006 -0.00003 0.00003 0.00003 -0.00006 -0.00001 0.00008 -0.00007 0.00002 -0.00002 0.00001 0.00008 -0.00007 -0.00001 0.00006 0.00003 -0.00009 0.00082 0.00078 0.00074 -0.00038 -0.00042 -0.00046 -0.00068 -0.00082 -0.00072 0.00062 0.00047 0.00057 0.00209 0.00264 0.00243 0.00075 0.00130 0.00108 -0.00052 -0.00039 -0.00052 -0.00051 -0.00037 -0.00051 -0.00064 -0.00050 -0.00064 0.00015 0.00008 0.00005 0.00012 0.00005 0.00002 0.00033 0.00025 0.00022 -0.00020 -0.00012 -0.00012 -0.00024 -0.00017 -0.00016 -0.00012 -0.00005 -0.00005 0.00035 0.00039 0.00031 0.00041 0.00045 0.00037 0.00047 0.00051 0.00043 0.00066 0.00044 0.00073 -0.00004 -0.00027 0.00003 0.00039 0.00017 0.00047 0.00228 0.00240 0.00240 0.00267 0.00279 0.00279 0.00236 0.00248 0.00248 -0.00200 -0.00233 -0.00267 -0.00300 -0.00241 -0.00275 0.00286 0.00262 0.00319 0.00295 -0.00034 -0.00025 -0.00010 -0.00001 0.00016 0.00018 -0.00007 -0.00005 0.00015 0.00019 0.00006 0.00010 0.00018 0.00019 0.00016 0.00017 -0.00012 -0.00003 -0.00016 -0.00007 -0.00005 -0.00013 -0.00005 -0.00014 2.65859 2.39483 2.80527 2.80134 2.80066 2.91453 2.12249 2.08805 2.91519 2.09159 2.12439 2.92160 2.09222 2.09213 2.92209 2.09224 2.09259 2.09101 2.09804 2.92228 2.08811 2.11337 2.94012 2.91098 2.08902 2.08826 2.08809 2.08864 2.84455 2.68643 2.68990 2.66574 2.06736 2.65788 2.06838 2.65632 2.06662 2.66041 2.06680 1.95408 1.97993 1.97254 1.93473 1.94366 1.88352 1.90006 1.92212 1.87898 1.94193 1.89897 1.93509 1.91819 1.90262 1.86551 1.93466 1.90944 1.89521 1.93138 1.91181 1.88016 1.92966 1.89800 1.91034 1.91095 1.93277 1.88115 1.92105 1.92979 1.90862 1.92896 1.90759 1.86690 1.94772 1.89659 1.95634 1.87883 1.90466 1.87672 1.94325 1.91388 1.89351 1.89867 1.89996 1.91444 1.92505 1.95464 1.92361 1.88302 1.88887 1.88679 2.09595 2.08947 2.09644 2.15073 2.05758 2.07480 2.10975 2.10501 2.06842 2.11461 2.05722 2.11135 2.06190 2.12710 2.09418 2.05885 2.12945 2.09488 2.06776 2.06899 2.14643 1.01863 -1.09964 3.12483 -3.00654 1.15838 -0.90034 -1.02035 -3.13615 1.10024 3.00097 0.88517 -1.16162 2.53090 0.46183 -1.60984 -1.50367 2.71044 0.63877 -0.98161 -3.11621 1.11931 1.16212 -0.97248 -3.02015 -3.06477 1.08381 -0.96386 0.97858 -1.11999 3.11225 3.08310 0.98453 -1.06642 -1.16084 3.02378 0.97283 0.94746 3.08361 -1.14835 3.06923 -1.07781 0.97341 -1.14355 0.99260 3.04382 -0.94228 -3.07892 1.15416 1.14851 -0.98812 -3.03823 -3.06274 1.08380 -0.96630 2.96795 -1.21310 0.87748 -1.23560 0.86654 2.95713 0.79624 2.89837 -1.29423 1.03148 3.12887 -1.05314 -1.07959 1.01780 3.11897 3.11811 -1.06769 1.03349 -0.61802 2.57908 1.51100 -1.57509 -2.69575 0.50134 -3.04518 0.08243 0.04112 -3.11445 3.12619 -0.01195 -0.00129 -3.13943 -3.13363 0.00728 -0.00540 3.13552 0.00619 -3.13839 -3.13879 -0.00018 0.00680 -3.13573 -3.13409 0.00657 3.13701 -0.00476 -0.00165 3.13976 3.13974 -0.00167 -0.00093 3.14084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000023 0.009591 0.002517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.369712e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 12 4 5 9 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 11 12 31 32 33 34 13 14 15 16 35 17 36 18 37 18 38 1.407 1.2672 1.4845 1.4823 1.4821 1.5423 1.1231 1.1049 1.5427 1.1068 1.1242 1.5461 1.1072 1.1071 1.5463 1.1072 1.1074 1.1065 1.1102 1.5465 1.105 1.1183 1.5558 1.5403 1.1055 1.1051 1.105 1.1052 1.5054 1.4216 1.4235 1.4107 1.094 1.4065 1.0945 1.4057 1.0936 1.4078 1.0937 -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 = 0.0|-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 = 0.0001|-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 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 A69 A70 A71 A72 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 10 10 29 9 9 9 11 11 12 10 10 10 32 32 33 2 2 10 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 9 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 12 31 12 31 31 32 33 34 33 34 34 10 13 13 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 16 17 17 111.9898 113.4673 113.0329 110.8563 111.3625 107.9064 108.8616 110.1368 107.6622 111.2658 108.8092 110.8818 109.8934 109.0085 106.8829 110.8505 109.4002 108.5912 110.6663 109.5355 107.7187 110.5624 108.7451 109.4583 109.4868 110.7417 107.7798 110.0649 110.5747 109.3573 110.5166 109.301 106.9618 111.6055 108.6904 112.0818 107.6578 109.1138 107.5098 111.3732 109.6638 108.4715 108.7755 108.8568 109.6815 110.2992 111.9877 110.221 107.8851 108.2253 108.1042 120.1039 119.7328 120.0863 123.2226 117.8938 118.879 120.8781 120.6064 118.5153 121.1592 117.8656 120.9752 118.1371 121.8752 119.9875 117.9587 122.013 120.0282 118.4709 118.5428 122.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 9 12 12 12 31 31 31 9 9 11 11 31 31 2 2 10 10 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 6 19 20 7 21 22 7 21 22 10 29 30 10 29 30 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 12 31 11 12 31 11 12 31 32 33 34 32 33 34 32 33 34 2 13 2 13 2 13 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 1 17 1 17 1 16 1 58.3159 -63.0494 178.997 -172.2406 66.3941 -51.5595 -58.4232 -179.6413 63.0806 171.9074 50.6893 -66.5889 144.89 26.3094 -92.3762 -86.197 155.2224 36.5368 -56.2121 -178.5234 64.1615 66.6135 -55.6977 -173.0128 -175.5622 62.1266 -55.1885 56.0601 -64.1749 178.3159 176.6419 56.4069 -61.1023 -66.5297 173.2353 55.726 54.2968 176.6851 -65.7887 175.8675 -61.7442 55.782 -65.5137 56.8745 174.4008 -54.0085 -176.4311 66.1111 65.7814 -56.6411 -174.099 -175.5091 62.0684 -55.3895 170.013 -69.5307 50.2341 -70.792 49.6643 169.4291 45.5984 166.0547 -74.1805 58.9689 179.1335 -60.478 -62.0086 58.1559 178.5445 178.5193 -61.3161 59.0724 -35.2949 147.9041 86.7267 -90.0744 -154.3169 28.8821 -174.6399 4.5728 2.1731 -178.6143 179.1374 -0.6702 -0.0679 -179.8755 -179.5531 0.4068 -0.3053 179.6546 0.3458 -179.8278 -179.8427 -0.0162 0.3793 -179.6748 -179.5793 0.3666 179.7445 -0.2711 -0.0854 179.8991 179.8966 -0.0878 -0.0504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.1650031999999 AuxInfo=1/0/N:11,8,6,7,14,15,16,17,4,5,9,10,13,18,12,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:38FO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s2s10;s12;s13;s13;s14;s15;s1s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.268431 0.000000 8.692930 4.160142 0.000000 9.787096 4.873716 1.501207 0.000000 9.436494 5.172723 1.500345 2.472036 0.000000 10.674551 6.295622 2.486015 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0.72790 0.67432 0.82852 0.93176 0.86798 0.06228 0.21602 0.11103 1.17429 0.81397 0.72448 0.58830 0.86457 0.87338 0.90223 0.05893 0.02413 0.12310 1.17422 0.81424 0.72447 0.70502 0.93171 0.85942 0.93034 0.22792 0.12302 0.24386 1.17456 0.81366 0.79096 0.34830 0.94738 0.67624 0.86899 0.06796 0.17737 0.06444 1.17431 0.81383 0.75347 0.44615 0.91346 0.79838 0.91771 -0.12201 0.21384 -0.24496 1.17437 0.81396 0.75389 0.54856 0.94239 0.75516 0.92520 0.14526 0.22917 0.03206 1.17438 0.81399 0.75523 0.54889 0.91060 0.73961 0.96441 0.03247 0.21046 0.18860 1.17430 0.81410 0.74789 0.54298 0.90376 0.79474 0.95164 0.05422 0.24623 0.19300 1.17431 0.81410 0.74882 0.54893 0.95074 0.79324 0.90449 0.17051 0.24888 0.04332 1.17446 0.81394 0.78808 0.27367 0.80383 0.83129 0.88418 -0.01270 0.17283 -0.06904 0.51490 0.30606 0.51527 0.27051 0.51840 0.29035 0.51419 0.30291 0.51513 0.29060 0.51182 0.28522 0.51192 0.28489 0.51533 0.29217 0.51629 0.27046 0.51450 0.29249 0.50867 0.25570 0.51459 0.28310 0.50531 0.25501 0.51299 0.25530 0.51528 0.24517 0.51503 0.26339 0.51675 0.24324 0.51022 0.21296 0.51181 0.22708 0.51154 0.22594 -1.8803 -0.7511 1.2113 2.3594 -106.3186 -107.2775 -110.8806 -1.0592 -1.7163 1.5650 1.8403 0.8814 -2.7217 -1.0592 -1.7163 1.5650 1.4463 10.6573 -6.8369 4.5932 1.0073 -58.1983 -4.5114 3.9677 -16.6133 11.4755 -7614.1941 -873.9536 -1101.5701 652.5254 -855.3465 682.6545 122.1985 -562.8377 138.5670 -1410.6587 -1534.9656 -330.2118 86.1265 -197.1086 236.1482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.1650031999999 AuxInfo=1/0/N:11,8,6,7,14,15,16,17,4,5,9,10,13,18,12,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:38FO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s2s10;s12;s13;s13;s14;s15;s1s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.402452 0.000000 7.996693 3.334836 0.000000 9.028584 3.849395 1.484520 0.000000 8.414514 4.663066 1.482286 2.459447 0.000000 9.231164 4.823541 2.492553 1.542309 2.930278 0.000000 8.616988 5.518022 2.497143 2.938873 1.542667 2.534101 0.000000 9.609741 5.876392 2.941607 2.542944 2.538961 1.546087 1.546253 0.000000 7.970740 2.826024 1.482142 2.480514 2.472464 3.833169 3.831880 4.367536 0.000000 6.661904 2.436447 2.505276 3.756238 3.254699 4.890368 4.509066 5.361057 1.546504 0.000000 7.162686 3.217399 3.873264 5.004799 4.518347 6.293574 5.905564 6.763425 2.562432 1.555833 0.000000 5.714323 1.267221 3.069159 4.035084 4.121760 4.967714 5.045047 5.726241 2.523335 1.540271 2.517075 0.000000 4.210199 2.400923 4.160258 5.203711 4.953768 5.851620 5.628398 6.476223 3.867548 2.638854 3.418711 1.505426 0.000000 3.697417 3.703409 4.736659 5.997149 5.148314 6.581429 5.798432 6.910593 4.460714 3.060188 3.649933 2.575327 1.421588 0.000000 3.694217 2.805861 5.116101 5.904980 6.037012 6.376802 6.507504 7.171686 4.966804 3.921180 4.649019 2.509499 1.423456 2.449847 0.000000 2.416857 4.862972 6.014748 7.234857 6.332771 7.651834 6.782436 7.923703 5.854155 4.470831 4.965986 3.863167 2.463588 1.410664 2.833259 0.000000 2.419603 4.211714 6.315704 7.152393 7.075456 7.468326 7.396927 8.147652 6.248603 5.102583 5.747282 3.817807 2.465039 2.838096 1.406527 2.472385 0.000000 1.406991 5.027141 6.665114 7.706205 7.170118 8.015300 7.489684 8.460030 6.584794 5.285369 5.841300 4.307464 2.803210 2.415808 2.411843 1.405674 1.407819 0.000000 10.036265 4.648694 2.163316 1.123136 2.770565 2.181776 3.374779 2.833469 2.823674 4.305570 5.344464 4.842366 6.113547 6.846295 6.900685 8.138115 8.178957 8.695894 0.000000 8.895357 3.240624 2.105554 1.104939 3.397845 2.184712 3.929364 3.502603 2.646914 3.796987 4.943057 3.757365 4.996533 6.004451 5.518722 7.235357 6.828790 7.555529 1.798714 0.000000 7.818055 4.744345 2.116644 3.407783 1.106827 3.929521 2.183321 3.500122 2.645613 2.916227 4.075398 3.934417 4.562584 4.479005 5.778716 5.625523 6.711271 6.612137 3.770256 4.210818 0.000000 9.454027 5.375008 2.156113 2.763488 1.124165 3.364542 2.184779 2.830507 2.809096 3.844002 4.858520 4.914799 5.886866 6.069138 7.018088 7.297823 8.106133 8.195077 2.599719 3.758419 1.792071 0.000000 10.135904 5.487352 3.443578 2.176909 3.929083 1.107164 3.503090 2.196464 4.645337 5.808520 7.141714 5.820385 6.759948 7.587439 7.169890 8.651841 8.277931 8.929688 2.477180 2.529819 4.973867 4.177015 0.000000 8.404560 4.475320 2.762515 2.166373 3.341884 1.107113 2.815796 2.181934 4.091003 4.853047 6.338738 4.625386 5.294991 6.071857 5.641384 7.021840 6.642853 7.243234 3.089480 2.472458 4.156564 4.048537 1.788188 0.000000 7.696328 5.251270 2.771295 3.353844 2.168737 2.817431 1.107176 2.181498 4.094407 4.455801 5.940955 4.716823 5.040435 5.175821 5.799085 6.020420 6.562347 6.633127 4.060444 4.156713 2.480119 3.093641 3.838645 2.646916 0.000000 9.160261 6.515249 3.446754 3.935674 2.178123 3.503634 1.107367 2.197723 4.639912 5.248179 6.543234 5.932267 6.425263 6.394511 7.369644 7.298916 8.168095 8.107959 4.184968 4.973313 2.521679 2.481506 4.359542 3.839515 1.789098 0.000000 9.901733 6.660437 3.940178 3.507345 3.504015 2.194804 2.194211 1.106509 5.401197 6.290224 7.743238 6.520239 7.113900 7.514464 7.683779 8.397280 8.543225 8.846665 3.845339 4.350211 4.348158 3.844272 2.557157 2.508824 2.505889 2.559767 0.000000 10.568068 6.489236 3.367467 2.828932 2.825893 2.181960 2.181376 1.110246 4.624790 5.803285 7.072954 6.367888 7.259526 7.676577 8.045241 8.765011 9.085885 9.383158 2.661834 3.844450 3.837775 2.658828 2.502438 3.095043 3.094076 2.500522 1.781515 0.000000 8.337823 2.439275 2.113617 2.507362 3.374496 3.981342 4.597596 4.834243 1.104983 2.156239 2.863575 2.644871 4.135380 4.993621 5.023485 6.372619 6.393265 6.932448 2.796849 2.230216 3.710625 3.629023 4.597718 4.231107 4.844162 5.495184 5.851868 5.061757 0.000000 8.785073 3.845302 2.166475 3.043667 2.612655 4.414385 4.123252 4.701413 1.118324 2.185167 2.687425 3.479230 4.763537 5.154205 5.958032 6.549978 7.202271 7.418229 2.993302 3.388394 2.708656 2.517442 5.172006 4.873037 4.603321 4.735893 5.785988 4.721457 1.793104 0.000000 6.342088 3.291688 2.667514 4.111189 2.925923 5.020303 4.080256 5.197021 2.167257 1.105451 2.180457 2.177467 2.742268 2.679045 4.130301 4.026287 5.114895 5.035375 4.682650 4.390725 2.260151 3.615430 6.041710 4.950696 3.951570 4.664885 6.058522 5.683644 3.059409 2.594752 0.000000 7.711235 3.038110 4.223867 5.095509 5.106941 6.489194 6.501488 7.156905 2.805968 2.198817 1.105090 2.776901 3.865263 4.391331 4.882541 5.681200 6.072863 6.374738 5.367861 4.828560 4.859777 5.373098 7.214500 6.563700 6.581254 7.229804 8.162319 7.421544 2.668183 2.965253 3.100051 0.000000 6.472124 3.612006 4.708849 5.913707 5.284407 7.104715 6.577344 7.548765 3.534341 2.220122 1.104983 2.770827 3.192526 3.170204 4.378343 4.327529 5.286804 5.229817 6.351901 5.824883 4.690798 5.729997 7.997348 7.023410 6.469657 7.176329 8.470337 7.946178 3.850602 3.736672 2.555270 1.786682 0.000000 7.973030 4.197964 4.128361 5.281088 4.486214 6.597949 5.963931 6.878614 2.816908 2.197927 1.105241 3.485486 4.370262 4.388083 5.671962 5.674766 6.725732 6.690734 5.429311 5.388976 3.977990 4.605026 7.446722 6.794654 6.156962 6.457228 7.897266 7.043533 3.280615 2.486069 2.514439 1.790747 1.789289 0.000000 4.571905 4.073123 4.487795 5.880944 4.672589 6.555857 5.467138 6.709597 4.117457 2.707637 3.181000 2.821389 2.191228 1.094025 3.448984 2.158794 3.932025 3.403256 6.607106 6.038698 3.848205 5.489435 7.605714 6.206025 4.988927 5.942718 7.384764 7.368149 4.822673 4.610174 2.054690 4.114097 2.741144 3.692707 0.000000 4.595584 2.432127 5.131595 5.668282 6.246972 6.149586 6.706740 7.147191 4.994413 4.199469 4.942543 2.664177 2.163489 3.430400 1.094539 3.927422 2.181969 3.417184 6.660965 5.102418 6.170222 7.185025 6.811893 5.404522 6.060962 7.663615 7.660503 8.000930 4.824909 6.045746 4.630433 4.955631 4.834706 6.007225 4.340973 0.000000 2.638940 5.847053 6.681404 7.982050 6.794305 8.369749 7.213320 8.473969 6.526387 5.129846 5.514296 4.765475 3.464588 2.194369 3.926504 1.093602 3.452577 2.169920 8.837948 8.086465 5.966537 7.715181 9.408577 7.783265 6.465598 7.584783 8.919740 9.284902 7.152230 7.102362 4.519666 6.333045 4.803838 6.070372 2.510656 5.020820 0.000000 2.643272 4.880722 7.151491 7.849920 7.976341 8.072650 8.203686 8.837523 7.139179 6.076827 6.715711 4.701059 3.466533 3.931452 2.192137 3.452621 1.093701 2.172367 8.903286 7.439849 7.687019 9.019854 8.797533 7.174688 7.331368 9.005238 9.158266 9.810081 7.184528 8.135199 6.155091 6.942271 6.266428 7.728039 5.025235 2.549665 4.337661 0.000000 0.6598118 0.1972262 0.1808004 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= 215 215 215 216 216 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 9818 LenP2D= 31630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.61D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 214 214 214 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -811.992101425984 -812.115019253727 -0.122917827743 -812.260566995189 -0.145547741462 -809.889894736104 2.370672259085 -812.063200036356 -2.173305300252 -812.323093202712 -0.259893166356 -812.336552492320 -0.013459289607 -812.337186619338 -0.000634127018 -812.337370461424 -0.000183842086 -812.337373803687 -0.000003342263 -812.337360014760 0.000013788927 -812.337360058201 -0.000000043441 -812.337360338241 -0.000000280040 -812.337360446096 -0.000000107855 -812.337360455170 -0.000000009074 -812.337360455705 -0.000000000535 -812.337360455765 -0.000000000060 -812.337360455801 -0.000000000036 -812.337360456 18 8.089273728288e+02 -4.461789560868e+03 1.557196002829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.39765420e-01 -2.95507246e-01 4.76574979e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046534376 -0.005767648 0.035478037 0.012170654 0.014045268 -0.074836720 -0.005741266 -0.002737961 -0.018637288 0.005987442 0.003360527 0.009951352 0.007411345 0.002069104 0.013791651 0.000292025 0.006632986 -0.001596144 -0.001656442 -0.004696483 0.003920121 -0.005308852 0.001865792 0.002925971 0.003398464 0.011261315 0.009341942 0.000923978 0.010782462 -0.001337256 -0.003582190 -0.010163006 0.008299967 -0.010806031 -0.011229198 0.066606184 -0.005903615 0.000066838 -0.007429429 -0.008504001 0.000215559 0.006623093 0.004266076 -0.000893562 -0.009501137 -0.002725236 0.001482266 0.003518394 0.001475560 -0.000408612 -0.005557680 -0.029461075 0.003688115 -0.021038059 -0.002351624 -0.003290549 -0.003918880 -0.001661826 -0.003191804 0.000140237 -0.008122440 0.007197374 -0.003954064 -0.001226520 0.000092894 -0.006103592 -0.000748579 0.001185107 -0.001841791 0.000971643 -0.001700267 -0.000543137 0.001202462 0.000417562 -0.001401140 -0.001383025 -0.002045763 -0.000569073 -0.000806662 0.000460069 0.000833692 0.000309058 -0.001216529 -0.002437655 -0.003757482 -0.002863721 0.005283247 -0.003180090 -0.002312164 -0.000615574 -0.002196359 -0.004835472 -0.010655144 0.000924063 -0.001791640 -0.005787201 0.003931257 -0.002430213 0.003883258 0.003883659 -0.002704645 0.000596334 0.000639150 -0.000128136 0.001113275 -0.001560581 0.000313795 0.000471969 0.002555717 0.000032629 0.003399805 0.003806969 -0.000762291 0.001582435 0.074836720 0.012498273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -812.356517781240 -812.356634364668 -0.000116583428 -812.356634255581 0.000000109088 -812.356918214837 -0.000283959256 -812.356918169810 0.000000045027 -812.356918870897 -0.000000701087 -812.356919322367 -0.000000451470 -812.356919353310 -0.000000030943 -812.356919353930 -0.000000000620 -812.356919354345 -0.000000000415 -812.356919354384 -0.000000000038 -812.356919354 11 8.082258627157e+02 -4.494597197855e+03 1.574140036398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.284903 -18.752924 -13.980087 -10.006269 -9.988366 -9.935380 -9.932058 -9.930486 -9.930231 -9.927368 -9.913922 -9.913115 -9.913009 -9.907565 -9.897003 -9.886635 -9.886433 -9.883213 -1.113684 -0.948360 -0.834336 -0.803736 -0.733783 -0.709784 -0.703817 -0.695685 -0.672398 -0.617648 -0.597178 -0.580189 -0.560025 -0.553839 -0.537346 -0.501568 -0.484560 -0.481951 -0.452072 -0.444623 -0.435874 -0.416978 -0.403330 -0.402286 -0.399779 -0.395164 -0.391336 -0.384482 -0.374603 -0.363871 -0.360775 -0.356084 -0.347002 -0.345187 -0.337616 -0.329169 -0.322540 -0.314951 -0.312581 -0.303277 -0.296109 -0.292976 -0.275821 -0.265336 -0.263787 -0.252159 -0.235685 -0.203325 -0.156829 -0.097899 -0.061288 -0.011237 0.038738 0.078088 0.079209 0.091129 0.094840 0.100950 0.106642 0.110056 0.116782 0.121728 0.128152 0.133884 0.139468 0.140212 0.146922 0.148022 0.155184 0.159359 0.162864 0.169078 0.174704 0.177107 0.186615 0.194080 0.198626 0.200226 0.202366 0.207488 0.210223 0.216853 0.221340 0.225507 0.235444 0.245219 0.255586 0.259876 0.268316 0.274658 0.288894 0.290132 0.291114 0.298497 0.300762 0.312092 0.321945 0.325538 0.331634 0.337850 0.339501 0.349256 0.356245 0.360295 0.369714 0.371924 0.377863 0.383168 0.385897 0.392327 0.398599 0.403914 0.410012 0.418975 0.426788 0.437637 0.442531 0.451759 0.461724 0.471564 0.486340 0.489348 0.495509 0.501399 0.510217 0.517197 0.536365 0.553635 0.576235 0.580350 0.601834 0.611270 0.625386 0.650435 0.683244 0.694086 0.728377 0.770462 0.787002 0.804910 0.828110 0.853595 0.865308 0.872482 0.882584 0.888048 0.892156 0.904367 0.938438 0.944154 0.949360 0.953391 0.967942 0.973369 0.991655 1.004921 1.023936 1.031970 1.041603 1.064515 1.077221 1.098711 1.104111 1.112339 1.115162 1.128710 1.143267 1.148483 1.172636 1.183831 1.195964 1.199707 1.214537 1.245225 1.275384 1.320860 1.370720 1.393558 1.423228 1.449913 1.470887 1.590229 1.731154 1.917003 22.280773 22.463470 22.491860 22.543489 22.546659 22.579894 22.591560 22.612167 22.636575 22.667497 22.675619 22.676759 22.679861 22.698307 22.756760 31.562156 41.562459 52.978037 37.167857 29.116860 22.049023 15.957606 15.955668 15.954435 15.954220 15.953466 15.954245 15.954499 15.957613 15.956276 15.958374 15.958487 15.956870 15.958110 15.958261 15.957703 3.670551 2.606797 1.695962 1.572317 1.446720 1.583245 1.654785 1.612587 1.433065 1.463711 1.725487 1.535497 1.546670 1.431482 1.495447 1.386567 1.403268 1.937556 1.377074 1.405786 1.229359 1.305008 2.008259 1.260194 1.259019 1.103532 1.246085 1.598968 1.179229 1.310285 1.176973 1.804827 1.991937 1.356881 1.279484 1.547177 1.556561 1.408789 1.869245 1.714868 1.171578 1.304872 1.111591 1.368069 1.422322 1.152192 1.723487 2.317092 1.670901 1.861487 1.395715 1.888839 2.376820 1.420156 1.306056 1.386080 1.349253 1.413854 1.194547 1.161349 1.266302 1.174045 1.053785 1.277053 1.209868 1.185913 1.350855 1.322655 1.482609 1.099197 1.307445 1.184055 1.234569 1.399115 1.299017 1.255910 1.437368 1.302271 1.380124 1.214710 1.338050 1.419030 1.144664 1.358758 1.425376 1.431192 1.565508 1.392456 1.563767 1.594703 1.362395 1.732264 1.310729 1.545962 1.277115 1.395127 1.554184 1.544749 1.548796 1.747440 1.519739 2.027382 1.617351 1.998690 1.907197 1.829708 1.576660 2.110190 1.642230 1.596729 2.016108 2.426894 1.950406 1.717010 2.032469 2.125886 2.450277 2.290871 2.133833 2.089424 2.162079 2.043482 2.083763 2.079492 2.262028 2.361326 2.465329 2.166571 2.089413 1.956832 3.133204 2.784199 2.163891 2.312158 2.138686 1.667334 2.466023 2.164217 2.633486 2.371390 2.478466 2.722508 2.810698 2.873835 2.836875 2.927392 3.020625 2.662801 3.021679 2.885664 2.929377 2.981410 3.006711 2.924864 2.923470 3.037163 2.888982 3.042168 2.915445 2.838008 2.865017 2.926505 2.665579 2.698976 2.794136 2.658064 2.676120 2.666611 2.750753 2.791337 2.679361 2.699183 2.718557 2.762016 2.804237 2.736500 2.839381 2.782541 2.946011 2.900909 2.959835 4.019374 5.177600 6.417172 57.407904 57.409533 57.409372 57.405102 57.407259 57.405683 57.411831 57.398388 57.397670 57.391602 57.391369 57.375266 57.387931 57.391064 57.381815 80.072502 105.842594 135.435111 8.082258627157D+02 PT6327.500S Sun Nov 5 08:36:43 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 38 F O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.163505 -0.180164 -0.087560 -0.376668 -0.344955 -0.395897 -0.405759 -0.399619 -0.408281 -0.147385 -0.734213 0.070133 0.335809 -0.320023 -0.338643 -0.422853 -0.397350 0.339439 0.179037 0.214222 0.191248 0.182901 0.194268 0.202956 0.203191 0.192499 0.213248 0.193006 0.235624 0.202311 0.239684 0.231710 0.239550 0.221579 0.240016 0.276817 0.261111 0.262514 0.00000 -9.93538 -9.93206 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H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|38 H 1S|2S 1.13099 0.86132 1.02649 0.91640 1.24778 1.40807 1.25968 0.42230 0.49947 0.42540 1.13253 0.85915 0.97505 0.86729 1.23063 1.05884 1.07765 0.42398 0.32959 0.27198 1.15938 0.83090 0.82739 0.75847 1.08828 0.96346 0.96428 0.25585 0.12063 0.11089 1.17435 0.81421 0.73259 0.62722 0.91392 0.84169 0.86849 0.18682 0.07256 0.13850 1.17435 0.81420 0.73183 0.62620 0.87383 0.89713 0.85356 0.15335 0.13515 0.10241 1.17429 0.81423 0.72406 0.62278 0.90155 0.87790 0.87967 0.14954 0.13451 0.11506 1.17429 0.81423 0.72419 0.62377 0.91193 0.86333 0.88321 0.16360 0.08249 0.15226 1.17431 0.81428 0.72413 0.61362 0.88421 0.89122 0.87710 0.14952 0.15563 0.11437 1.17434 0.81414 0.72951 0.66092 0.87437 0.85621 0.89975 0.11126 0.10936 0.14816 1.17431 0.81396 0.72443 0.59777 0.86122 0.85616 0.91203 0.06151 0.03982 0.14568 1.17425 0.81431 0.72323 0.71242 0.92168 0.86475 0.91727 0.22535 0.15613 0.21538 1.17467 0.81368 0.79220 0.37529 0.84713 0.77086 0.82493 0.06462 0.11427 0.06453 1.17436 0.81385 0.75262 0.48135 0.86844 0.85789 0.87876 0.00907 -0.04067 -0.10744 1.17440 0.81397 0.75401 0.56735 0.87336 0.85769 0.87356 0.15965 0.19128 0.05841 1.17441 0.81400 0.75641 0.55621 0.84489 0.84894 0.90620 0.08331 0.16173 0.17593 1.17434 0.81411 0.74898 0.54756 0.86287 0.85913 0.91243 0.11165 0.16400 0.19394 1.17434 0.81412 0.74961 0.55805 0.89465 0.86696 0.87145 0.17894 0.18946 0.07418 1.17457 0.81395 0.78572 0.32604 0.77187 0.90441 0.79614 0.05943 0.02721 0.00979 0.51116 0.32258 0.51642 0.25546 0.51902 0.28360 0.51012 0.31883 0.51387 0.29553 0.51189 0.28107 0.51208 0.28321 0.51396 0.29669 0.51563 0.27076 0.51304 0.29923 0.51100 0.25584 0.51266 0.30069 0.51848 0.26857 0.50866 0.25533 0.51092 0.26210 0.50993 0.26615 0.51642 0.24516 0.50827 0.20747 0.50926 0.23242 0.50896 0.23009 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.197908 -0.226683 -0.079519 -0.370345 -0.362011 -0.393586 -0.393303 -0.398388 -0.378008 -0.186898 -0.724774 0.157808 0.311779 -0.323686 -0.322039 -0.389010 -0.371758 0.330866 0.166252 0.228124 0.197384 0.171048 0.190596 0.207040 0.204704 0.189354 0.213605 0.187729 0.233160 0.186651 0.212951 0.236011 0.226980 0.223920 0.238425 0.284261 0.258316 0.260952 0.00000 -7.21554711e-01 -7.05784624e-01 3.45625055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8340 -1.7939 0.8785 2.7117 -108.7048 -101.5672 -113.3529 1.6976 -3.2954 -2.0998 -0.8298 6.3078 -5.4780 1.6976 -3.2954 -2.0998 42.8243 -18.9917 -53.9301 33.3060 11.2472 -52.5636 -0.2401 -20.7933 -14.2817 -5.6707 -5494.8775 -1311.5925 -1554.2843 467.2220 -800.8783 417.3047 -48.6752 -683.5149 -77.6072 -1066.7069 -1270.0336 -447.4998 -34.7997 -190.6646 99.1440 0 -812.3569194 9.709E-9 3.404E-5 -0.6169331,4.6896602,-4.0727272,1.2621032,-2.4500357,-1.5611205 C01 [X(C15H20F1N1O1)] -0.7215547 -0.7057846 0.3456251 @ -0.000084139 -0.000011605 -0.000086846 0.000002672 0.000013299 -0.000012264 0.000154180 0.000006728 0.000018956 -0.000028456 -0.000041932 -0.000004116 -0.000073956 -0.000024691 0.000080148 0.000011323 -0.000009909 -0.000018041 0.000032963 0.000011311 -0.000021951 -0.000003868 0.000030047 -0.000041502 -0.000004580 -0.000080834 -0.000040521 -0.000115519 0.000069046 0.000026585 -0.000020228 -0.000005305 0.000001045 0.000093428 -0.000021517 0.000065546 -0.000026508 0.000051831 -0.000056612 0.000020156 -0.000007998 0.000029042 -0.000002965 -0.000029367 0.000011963 0.000001320 0.000015781 -0.000002696 -0.000025025 -0.000015180 -0.000022174 0.000073670 -0.000003613 0.000076036 -0.000006901 -0.000006727 -0.000007660 0.000001818 0.000015307 -0.000015755 0.000033905 -0.000006812 -0.000008235 0.000002685 0.000005176 -0.000019813 0.000003915 -0.000010796 -0.000000608 0.000006397 -0.000003929 -0.000009582 -0.000006799 0.000010141 -0.000005366 0.000006339 -0.000001769 -0.000010752 0.000004046 0.000016686 -0.000001037 0.000012238 0.000015053 0.000005858 0.000012780 0.000038463 0.000029398 -0.000030722 -0.000011458 0.000007888 -0.000005072 -0.000020018 0.000023661 -0.000011450 0.000004036 0.000011825 -0.000023424 -0.000002600 0.000012321 -0.000016401 0.000004633 -0.000002660 0.000013350 0.000011311 0.000005092 0.000003505 0.000001639 -0.000005414 -0.000001095 -0.000001095 0.000001286 -0.000003579 -0.000003332 -0.000013043 229.1650031999999 AuxInfo=1/0/N:11,8,6,7,14,15,16,17,4,5,9,10,13,18,12,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:38FO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s2s10;s12;s13;s13;s14;s15;s1s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000200349 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.1650031999999 0 1 AuxInfo=1/0/N:11,8,6,7,14,15,16,17,4,5,9,10,13,18,12,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:38FO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s2s10;s12;s13;s13;s14;s15;s1s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3142.inp" -scrdir="/scratch/" chk=000200349-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 000200349 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 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000078 0.074272 0.027914 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.914194e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.8743770084 220 512 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.1650031999999 AuxInfo=1/0/N:11,8,6,7,14,15,16,17,4,5,9,10,13,18,12,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:38FO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s2s10;s12;s13;s13;s14;s15;s1s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.402452 0.000000 7.996692 3.334836 0.000000 9.028584 3.849395 1.484520 0.000000 8.414514 4.663066 1.482286 2.459446 0.000000 9.231164 4.823541 2.492554 1.542310 2.930278 0.000000 8.616988 5.518022 2.497143 2.938874 1.542667 2.534102 0.000000 9.609741 5.876392 2.941607 2.542945 2.538960 1.546087 1.546254 0.000000 7.970740 2.826024 1.482142 2.480514 2.472464 3.833170 3.831880 4.367536 0.000000 6.661904 2.436448 2.505276 3.756237 3.254699 4.890368 4.509066 5.361057 1.546504 0.000000 7.162686 3.217399 3.873264 5.004799 4.518347 6.293574 5.905564 6.763425 2.562432 1.555833 0.000000 5.714324 1.267221 3.069160 4.035084 4.121760 4.967715 5.045048 5.726242 2.523335 1.540271 2.517074 0.000000 4.210199 2.400923 4.160258 5.203711 4.953768 5.851620 5.628398 6.476223 3.867548 2.638854 3.418712 1.505426 0.000000 3.697417 3.703410 4.736660 5.997149 5.148314 6.581429 5.798432 6.910593 4.460714 3.060189 3.649934 2.575327 1.421588 0.000000 3.694217 2.805861 5.116100 5.904979 6.037012 6.376803 6.507504 7.171686 4.966804 3.921180 4.649019 2.509499 1.423455 2.449846 0.000000 2.416857 4.862972 6.014747 7.234856 6.332771 7.651834 6.782436 7.923703 5.854155 4.470830 4.965986 3.863167 2.463588 1.410664 2.833258 0.000000 2.419602 4.211714 6.315704 7.152393 7.075456 7.468326 7.396927 8.147652 6.248603 5.102583 5.747282 3.817807 2.465038 2.838095 1.406527 2.472385 0.000000 1.406991 5.027141 6.665114 7.706205 7.170118 8.015301 7.489685 8.460030 6.584794 5.285369 5.841301 4.307464 2.803210 2.415808 2.411843 1.405674 1.407818 0.000000 10.036265 4.648694 2.163316 1.123136 2.770565 2.181776 3.374779 2.833470 2.823674 4.305570 5.344464 4.842366 6.113547 6.846295 6.900685 8.138115 8.178957 8.695894 0.000000 8.895356 3.240624 2.105554 1.104939 3.397844 2.184712 3.929364 3.502603 2.646914 3.796987 4.943057 3.757365 4.996533 6.004451 5.518722 7.235356 6.828790 7.555529 1.798713 0.000000 7.818055 4.744346 2.116644 3.407783 1.106828 3.929522 2.183322 3.500123 2.645613 2.916227 4.075398 3.934417 4.562585 4.479005 5.778715 5.625522 6.711271 6.612137 3.770256 4.210818 0.000000 9.454028 5.375008 2.156113 2.763489 1.124166 3.364542 2.184779 2.830508 2.809096 3.844003 4.858520 4.914800 5.886866 6.069138 7.018088 7.297823 8.106133 8.195078 2.599720 3.758419 1.792072 0.000000 10.135904 5.487353 3.443578 2.176909 3.929082 1.107164 3.503090 2.196463 4.645337 5.808520 7.141714 5.820385 6.759948 7.587439 7.169890 8.651840 8.277932 8.929688 2.477180 2.529820 4.973868 4.177015 0.000000 8.404560 4.475320 2.762514 2.166373 3.341883 1.107113 2.815797 2.181934 4.091003 4.853047 6.338738 4.625386 5.294991 6.071857 5.641384 7.021839 6.642853 7.243234 3.089480 2.472458 4.156564 4.048538 1.788188 0.000000 7.696328 5.251270 2.771295 3.353844 2.168737 2.817431 1.107176 2.181497 4.094407 4.455801 5.940955 4.716824 5.040435 5.175821 5.799084 6.020419 6.562347 6.633127 4.060444 4.156713 2.480119 3.093641 3.838644 2.646916 0.000000 9.160261 6.515249 3.446754 3.935674 2.178123 3.503634 1.107367 2.197723 4.639912 5.248179 6.543234 5.932267 6.425263 6.394511 7.369643 7.298916 8.168094 8.107959 4.184968 4.973313 2.521679 2.481506 4.359541 3.839515 1.789098 0.000000 9.901734 6.660437 3.940177 3.507344 3.504015 2.194804 2.194210 1.106508 5.401197 6.290224 7.743237 6.520240 7.113900 7.514464 7.683778 8.397280 8.543226 8.846665 3.845339 4.350211 4.348158 3.844272 2.557157 2.508824 2.505889 2.559767 0.000000 10.568068 6.489237 3.367468 2.828932 2.825893 2.181960 2.181376 1.110246 4.624790 5.803285 7.072954 6.367888 7.259527 7.676577 8.045241 8.765011 9.085885 9.383158 2.661835 3.844450 3.837776 2.658829 2.502437 3.095043 3.094076 2.500523 1.781514 0.000000 8.337823 2.439275 2.113618 2.507362 3.374496 3.981343 4.597597 4.834244 1.104983 2.156239 2.863575 2.644870 4.135380 4.993621 5.023484 6.372619 6.393265 6.932448 2.796849 2.230216 3.710626 3.629024 4.597718 4.231107 4.844162 5.495184 5.851869 5.061758 0.000000 8.785073 3.845303 2.166475 3.043667 2.612655 4.414386 4.123253 4.701413 1.118325 2.185167 2.687425 3.479230 4.763538 5.154205 5.958032 6.549978 7.202271 7.418229 2.993303 3.388394 2.708656 2.517443 5.172007 4.873038 4.603321 4.735892 5.785988 4.721457 1.793104 0.000000 6.342087 3.291688 2.667514 4.111188 2.925923 5.020304 4.080256 5.197021 2.167257 1.105451 2.180457 2.177467 2.742268 2.679045 4.130300 4.026286 5.114895 5.035375 4.682650 4.390725 2.260151 3.615430 6.041710 4.950696 3.951570 4.664885 6.058522 5.683644 3.059410 2.594752 0.000000 7.711235 3.038110 4.223867 5.095509 5.106941 6.489194 6.501488 7.156906 2.805969 2.198817 1.105091 2.776901 3.865264 4.391332 4.882541 5.681200 6.072863 6.374738 5.367861 4.828559 4.859777 5.373098 7.214501 6.563699 6.581255 7.229804 8.162319 7.421544 2.668183 2.965253 3.100052 0.000000 6.472124 3.612007 4.708850 5.913707 5.284407 7.104716 6.577344 7.548766 3.534342 2.220123 1.104983 2.770827 3.192526 3.170205 4.378343 4.327529 5.286804 5.229818 6.351901 5.824882 4.690798 5.729997 7.997348 7.023411 6.469657 7.176329 8.470337 7.946179 3.850602 3.736672 2.555270 1.786683 0.000000 7.973030 4.197964 4.128361 5.281088 4.486214 6.597949 5.963931 6.878614 2.816908 2.197927 1.105241 3.485486 4.370262 4.388083 5.671961 5.674766 6.725731 6.690734 5.429311 5.388975 3.977990 4.605026 7.446722 6.794653 6.156962 6.457228 7.897265 7.043533 3.280615 2.486069 2.514439 1.790748 1.789289 0.000000 4.571905 4.073122 4.487794 5.880943 4.672588 6.555857 5.467137 6.709596 4.117457 2.707637 3.181000 2.821388 2.191228 1.094026 3.448983 2.158794 3.932024 3.403257 6.607106 6.038697 3.848204 5.489435 7.605714 6.206025 4.988927 5.942717 7.384764 7.368149 4.822672 4.610173 2.054688 4.114097 2.741144 3.692706 0.000000 4.595583 2.432128 5.131595 5.668282 6.246972 6.149587 6.706740 7.147191 4.994414 4.199469 4.942543 2.664178 2.163488 3.430399 1.094539 3.927421 2.181969 3.417184 6.660965 5.102418 6.170222 7.185026 6.811893 5.404522 6.060962 7.663615 7.660503 8.000931 4.824910 6.045746 4.630432 4.955631 4.834707 6.007225 4.340973 0.000000 2.638941 5.847053 6.681404 7.982050 6.794305 8.369750 7.213320 8.473969 6.526387 5.129846 5.514296 4.765475 3.464588 2.194369 3.926504 1.093603 3.452577 2.169921 8.837948 8.086465 5.966537 7.715182 9.408577 7.783265 6.465598 7.584782 8.919740 9.284902 7.152230 7.102362 4.519666 6.333045 4.803839 6.070372 2.510657 5.020819 0.000000 2.643272 4.880722 7.151490 7.849919 7.976341 8.072650 8.203686 8.837522 7.139179 6.076827 6.715711 4.701059 3.466532 3.931452 2.192137 3.452621 1.093701 2.172367 8.903285 7.439848 7.687019 9.019854 8.797533 7.174687 7.331367 9.005238 9.158266 9.810080 7.184528 8.135199 6.155091 6.942271 6.266429 7.728039 5.025235 2.549664 4.337661 0.000000 C15H20FNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.1650031999999 AuxInfo=1/0/N:11,8,6,7,14,15,16,17,4,5,9,10,13,18,12,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,18.1/rA:38FO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s10;s2s10;s12;s13;s13;s14;s15;s1s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6598118 0.1972262 0.1808004 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= 11026 NPrTT= 55716 LenC2= 9818 LenP2D= 31630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.61D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -812.016717160797 -812.132221671396 -0.115504510599 -812.232995612070 -0.100773940674 -809.221172698088 3.011822913982 -812.002653775164 -2.781481077076 -812.335638304122 -0.332984528958 -812.354250094599 -0.018611790477 -812.355924311871 -0.001674217272 -812.356467607067 -0.000543295195 -812.356479484530 -0.000011877464 -812.356482295828 -0.000002811297 -812.356751740365 -0.000269444537 -812.356752275886 -0.000000535520 -812.356752080465 0.000000195420 -812.356752436767 -0.000000356302 -812.356752458202 -0.000000021435 -812.356752459403 -0.000000001201 -812.356752459551 -0.000000000147 -812.356752459560 -0.000000000009 -812.356752460 19 8.082268156985e+02 -4.494598707679e+03 1.574140762513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.14D+02 1.20D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.40D+01 2.95D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.45D-01 1.02D-01. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.15D-04 1.13D-03. 60 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.31D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.71D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.50D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 523 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.988 -23.530 146.014 -7.127 -2.095 159.727 327.571 -75.133 234.476 -29.145 7.527 328.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2888.500S Sun Nov 5 08:48:55 2017 -24.28489 -18.75291 -13.98008 -10.00625 -9.98836 -9.93536 -9.93204 -9.93046 -9.93021 -9.92734 -9.91391 -9.91311 -9.91301 -9.90757 -9.89699 -9.88663 -9.88642 -9.88321 -1.11368 -0.94835 -0.83433 -0.80371 -0.73377 -0.70978 -0.70381 -0.69568 -0.67241 -0.61765 -0.59717 -0.58018 -0.56002 -0.55384 -0.53734 -0.50154 -0.48456 -0.48195 -0.45207 -0.44461 -0.43586 -0.41697 -0.40332 -0.40228 -0.39978 -0.39516 -0.39133 -0.38448 -0.37459 -0.36387 -0.36078 -0.35608 -0.34699 -0.34518 -0.33762 -0.32917 -0.32254 -0.31495 -0.31257 -0.30327 -0.29611 -0.29298 -0.27582 -0.26534 -0.26379 -0.25215 -0.23568 -0.20332 -0.15684 -0.09789 -0.06128 -0.01123 0.03877 0.07810 0.07921 0.09113 0.09485 0.10097 0.10665 0.11006 0.11679 0.12173 0.12815 0.13390 0.13948 0.14022 0.14694 0.14803 0.15519 0.15937 0.16289 0.16908 0.17471 0.17711 0.18662 0.19409 0.19864 0.20023 0.20237 0.20749 0.21024 0.21686 0.22134 0.22552 0.23546 0.24522 0.25562 0.25996 0.26833 0.27469 0.28892 0.29014 0.29112 0.29851 0.30078 0.31212 0.32195 0.32556 0.33165 0.33785 0.33952 0.34932 0.35625 0.36033 0.36976 0.37197 0.37790 0.38319 0.38591 0.39240 0.39861 0.40394 0.41003 0.41898 0.42680 0.43766 0.44254 0.45176 0.46174 0.47157 0.48635 0.48935 0.49553 0.50141 0.51026 0.51720 0.53637 0.55365 0.57628 0.58036 0.60184 0.61128 0.62537 0.65046 0.68326 0.69408 0.72836 0.77046 0.78705 0.80495 0.82812 0.85361 0.86532 0.87251 0.88260 0.88807 0.89217 0.90438 0.93844 0.94417 0.94938 0.95340 0.96795 0.97342 0.99166 1.00492 1.02397 1.03203 1.04164 1.06452 1.07722 1.09871 1.10412 1.11235 1.11517 1.12871 1.14327 1.14849 1.17264 1.18386 1.19598 1.19973 1.21459 1.24523 1.27536 1.32086 1.37074 1.39356 1.42323 1.44991 1.47088 1.59024 1.73114 1.91701 22.28079 22.46348 22.49186 22.54351 22.54668 22.57991 22.59156 22.61217 22.63658 22.66751 22.67563 22.67677 22.67987 22.69832 22.75678 31.56216 41.56247 52.97805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.197908 -0.226727 -0.079371 -0.370467 -0.362227 -0.393579 -0.393107 -0.398295 -0.377995 -0.186770 -0.724791 0.157722 0.311809 -0.323669 -0.321907 -0.389078 -0.371674 0.330780 0.166305 0.228140 0.197414 0.171054 0.190593 0.207024 0.204647 0.189332 0.213558 0.187671 0.233115 0.186633 0.212947 0.236013 0.226978 0.223910 0.238460 0.284213 0.258332 0.260916 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 F O N C C C C C C C C C C C C C C C -0.197908 -0.226727 -0.079371 0.023978 0.006241 0.004038 0.000872 0.002934 0.041754 0.026177 -0.037890 0.157722 0.311809 -0.085209 -0.037694 -0.130746 -0.110758 0.330780 0.00000 -4.71704550e-01 2.07420210e-01 -9.34280780e-01 2.00987818e+02 -2.35296698e+01 1.46014463e+02 -7.12723062e+00 -2.09482552e+00 1.59727188e+02 -14.4143 -3.3389 -0.0008 -0.0007 -0.0007 5.2575 12.9403 27.0882 28.3937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5619 26.6923 28.0174 51.1328 90.8348 102.1831 128.9451 142.1780 204.1113 220.5450 235.0246 258.7480 274.3288 297.2199 323.3852 344.6484 370.0417 375.2821 400.1931 411.0263 450.5774 462.7259 476.5261 504.3364 564.2256 579.4657 624.7263 674.3855 688.9734 748.7673 758.2665 797.8026 803.0598 819.7759 848.7190 852.1603 853.4818 879.4447 908.9973 939.8169 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