Gaussian 09 GINC-KIMIK2066 CBGUSER 000035814 EM64L-G09RevD.01 5-May-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 210.16989999999993 1 1 AuxInfo=1/0/N:11,12,17,16,15,14,4,6,8,7,13,5,10,9,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,14.3/rA:39NNNCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1;s2s7;s1;s3s9;s5;s5;s1s3;s9;s10;s14;s15s16;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18950.inp" -scrdir="/scratch/" chk=000035814.chk nprocshared=4 mem=3GB #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 000035814 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 7 9 13 6 8 27 10 13 35 5 6 18 19 11 12 20 21 22 8 23 24 25 26 10 14 15 28 29 30 31 32 33 34 16 36 17 37 17 38 39 1.4593 1.3744 1.3318 1.4594 1.4556 1.0196 1.3798 1.337 1.0163 1.5406 1.5297 1.098 1.0982 1.5309 1.5294 1.0974 1.0944 1.0965 1.5238 1.0973 1.0961 1.0969 1.0968 1.3969 1.3899 1.3899 1.094 1.0953 1.096 1.0951 1.0952 1.0949 1.0779 1.4023 1.0824 1.4022 1.0823 1.4112 1.0878 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 6 8 10 10 13 5 5 5 6 6 18 4 4 4 11 11 12 2 2 2 4 4 21 1 1 1 8 8 23 2 2 2 7 7 25 1 1 10 3 3 9 5 5 5 28 28 29 5 5 5 31 31 32 1 1 3 9 9 16 10 10 17 14 14 17 15 15 16 1 1 1 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 13 13 8 27 27 13 35 35 6 18 19 18 19 19 11 12 20 12 20 20 4 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 14 14 9 15 15 28 29 30 29 30 30 31 32 33 32 33 33 3 34 34 16 36 36 17 37 37 17 38 38 16 39 39 125.5258 123.9752 110.4989 110.8474 109.7647 109.8267 109.8472 125.1892 124.9636 113.331 108.5645 109.3576 109.4147 109.4577 106.4838 109.8176 112.4745 108.6885 109.6901 108.2486 107.8082 110.151 108.2987 110.5079 110.1558 109.4441 108.2537 111.0567 107.786 109.1671 110.4825 111.3836 106.8068 110.3968 110.5042 110.3601 109.3363 108.9028 107.27 105.813 131.6654 122.5216 106.1373 131.3434 122.5193 111.798 111.5373 110.5623 108.6309 106.3975 107.6945 110.9662 111.2097 110.5768 108.129 107.8265 108.0031 107.7035 126.751 125.5454 115.6247 122.3015 122.0736 115.6247 121.7935 122.5817 121.8498 119.1486 119.0016 121.8599 119.1416 118.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 13 13 13 7 7 13 13 7 7 9 9 8 8 8 27 27 27 6 6 6 27 27 27 13 13 35 35 10 10 35 35 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 1 23 23 23 24 24 24 1 1 14 14 1 1 10 10 3 3 9 9 9 9 36 36 10 10 37 37 14 14 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 9 9 9 9 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 23 24 8 23 24 10 14 10 14 3 34 3 34 4 21 22 4 21 22 7 25 26 7 25 26 9 15 9 15 1 34 1 34 11 12 20 11 12 20 11 12 20 2 21 22 2 21 22 2 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 25 26 2 25 26 2 25 26 3 15 3 15 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 90.0078 -148.8417 -33.1845 -90.0032 31.1472 146.8045 -179.9953 -0.0017 0.0145 -179.9919 179.9877 0.0871 -0.0219 -179.9225 179.5708 59.0441 -59.3754 -58.9297 -179.4564 62.1241 -179.7325 59.1892 -59.2912 58.8044 -62.2739 179.2458 -0.0116 179.9807 179.9749 -0.0327 0.0207 179.9228 -179.9659 -0.0638 57.1294 179.586 -61.1178 178.914 -58.6294 60.6668 -65.2851 57.1715 176.4677 179.7391 -60.8577 58.051 58.431 177.8342 -63.2571 -57.902 61.5012 -179.5901 -69.2664 52.5863 172.3905 166.6412 -71.5062 48.298 49.2528 171.1054 -69.0904 177.9141 -61.6792 58.3079 -59.5575 60.8492 -179.1637 58.1059 178.5126 -61.5003 179.2244 -59.0046 57.9136 59.6718 -178.5571 -61.639 -58.8662 62.9048 179.823 -0.0016 -179.9948 -179.9959 0.0109 -179.9851 -0.1619 0.0075 179.8308 179.9907 0.0083 -0.018 179.9996 -0.0178 179.9498 -179.8415 0.1261 0.0076 -179.9812 179.9898 0.001 0.0106 179.9994 -179.9571 0.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 8998 LenP2D= 28711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.35D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00214 0.00253 0.00275 0.00338 0.00376 0.00495 0.00780 0.00799 0.01642 0.01987 0.02013 0.02019 0.02066 0.02107 0.02127 0.02147 0.02158 0.02183 0.02508 0.03396 0.03477 0.03760 0.04023 0.04327 0.04601 0.04738 0.04908 0.05069 0.05233 0.05353 0.05427 0.05476 0.05554 0.05589 0.05614 0.05818 0.08523 0.09032 0.09257 0.09566 0.12246 0.12532 0.12675 0.13320 0.13852 0.15550 0.15864 0.15972 0.15994 0.16000 0.16001 0.16009 0.16034 0.16053 0.16077 0.16096 0.16174 0.16823 0.17808 0.19389 0.21909 0.22070 0.22338 0.22573 0.22718 0.23569 0.24023 0.24417 0.24737 0.26964 0.28862 0.29338 0.29689 0.30233 0.30914 0.33706 0.33845 0.33927 0.34030 0.34045 0.34073 0.34116 0.34205 0.34228 0.34242 0.34262 0.34317 0.34423 0.34590 0.34688 0.35067 0.35095 0.35705 0.35721 0.36269 0.37123 0.37465 0.38657 0.40228 0.42151 0.43817 0.44476 0.44830 0.44938 0.45143 0.46532 0.47394 0.48691 0.55827 0.57138 RFO step: Lambda=-1.80363160D-08. 1 2 3 0.00212323 0.00000178 0.00000000 0.00000113 0.00000049 0.00000049 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 R40 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 2.80285 2.68512 2.56762 2.79493 2.74254 1.93310 2.66797 2.57982 1.92928 2.93366 2.91290 2.10001 2.09404 2.92564 2.92356 2.10001 2.09356 2.11169 2.96175 2.08420 2.08052 2.08929 2.11099 2.69673 2.66456 2.66325 2.09023 2.09262 2.08802 2.08793 2.09167 2.08984 2.05276 2.66206 2.06619 2.66221 2.06651 2.69705 2.06729 2.06723 2.19120 2.19379 1.89269 2.06751 1.98970 2.01472 1.90809 2.19916 2.17590 1.99244 1.89202 1.91337 1.89545 1.90436 1.86164 1.95875 1.91966 1.88316 1.92816 1.88739 1.88438 1.93326 1.89732 1.94682 1.91101 1.90993 1.86397 1.96283 1.89424 1.89525 1.91380 1.91500 1.88078 1.90843 1.92383 1.97181 1.90137 1.88692 1.86986 1.86471 2.29631 2.12211 1.84773 2.30668 2.12877 1.96228 1.93126 1.93008 1.88744 1.87199 1.87766 1.93760 1.93397 1.94638 1.87907 1.88152 1.88268 1.91147 2.18425 2.18732 2.03336 2.13553 2.11429 2.03056 2.13494 2.11768 2.12589 2.08034 2.07695 2.12567 2.08020 2.07732 1.49523 -2.66748 -0.62747 -1.52057 0.59991 2.63992 -3.04712 0.10592 -0.01315 3.13990 3.04603 -0.11274 0.01226 3.13667 3.08957 0.98916 -1.06158 -0.73435 -2.83477 1.39768 -1.54585 2.64758 0.55634 2.28752 0.19777 -1.89348 -0.00182 3.13858 -3.13570 0.00470 -0.00651 -3.13088 3.12750 0.00313 1.07554 -3.05357 -1.00207 -3.09269 -0.93861 1.11288 -1.06681 1.08726 3.13876 3.03196 -1.15899 0.87852 0.91891 3.01115 -1.23454 -1.10397 0.98827 3.02577 -1.09589 1.01661 3.09536 3.03799 -1.13270 0.94605 0.97924 3.09173 -1.11269 3.09567 -1.10036 0.99716 -1.01566 1.07150 -3.11417 1.04494 3.13209 -1.05358 3.10604 -1.07362 0.95275 0.99675 3.10027 -1.15654 -1.06573 1.03779 3.06416 0.00899 -3.13156 3.14053 -0.00003 3.12901 -0.01048 0.00028 -3.13920 -3.14052 -0.00056 -0.00027 3.13968 -0.00024 -3.14034 3.13927 -0.00083 0.00031 3.14083 -3.13966 0.00085 -0.00006 -3.14057 3.14004 -0.00047 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00011 0.00001 0.00001 0.00015 0.00005 0.00005 0.00016 0.00006 0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00006 0.00000 -0.00002 -0.00003 0.00006 -0.00005 0.00003 0.00003 0.00000 0.00006 0.00003 0.00009 0.00000 0.00000 -0.00009 -0.00008 0.00001 -0.00005 0.00004 -0.00001 -0.00008 0.00007 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00008 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00004 0.00005 -0.00002 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00011 -0.00004 -0.00011 0.00007 0.00013 0.00006 -0.00010 -0.00001 -0.00008 0.00004 0.00011 0.00004 0.00012 -0.00004 0.00010 0.00001 -0.00013 -0.00006 -0.00008 -0.00005 0.00008 0.00014 -0.00005 -0.00004 0.00008 0.00022 -0.00014 -0.00020 0.00008 -0.00005 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00005 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0.00004 0.00003 0.00004 0.00003 0.00005 -0.00001 0.00002 -0.00004 -0.00006 0.00000 -0.00005 0.00001 2.80284 2.68504 2.56769 2.79489 2.74256 1.93308 2.66798 2.57981 1.92929 2.93373 2.91288 2.10001 2.09405 2.92561 2.92353 2.10001 2.09355 2.11173 2.96180 2.08418 2.08055 2.08931 2.11093 2.69674 2.66456 2.66325 2.09024 2.09263 2.08801 2.08793 2.09168 2.08985 2.05276 2.66205 2.06620 2.66220 2.06652 2.69706 2.06729 2.06723 2.19119 2.19380 1.89268 2.06748 1.98965 2.01467 1.90809 2.19916 2.17591 1.99233 1.89199 1.91326 1.89552 1.90449 1.86171 1.95866 1.91965 1.88308 1.92820 1.88749 1.88442 1.93338 1.89727 1.94692 1.91102 1.90980 1.86390 1.96275 1.89419 1.89533 1.91394 1.91495 1.88074 1.90851 1.92404 1.97166 1.90117 1.88700 1.86981 1.86474 2.29627 2.12212 1.84771 2.30671 2.12876 1.96233 1.93113 1.93011 1.88741 1.87200 1.87772 1.93764 1.93398 1.94638 1.87903 1.88152 1.88266 1.91145 2.18421 2.18738 2.03336 2.13551 2.11431 2.03056 2.13493 2.11769 2.12588 2.08034 2.07696 2.12568 2.08019 2.07731 1.49339 -2.66923 -0.62925 -1.52239 0.59818 2.63816 -3.04724 0.10589 -0.01328 3.13985 3.04614 -0.11269 0.01238 3.13673 3.08910 0.98863 -1.06207 -0.73502 -2.83549 1.39700 -1.54669 2.64681 0.55557 2.28688 0.19719 -1.89405 -0.00184 3.13858 -3.13572 0.00470 -0.00657 -3.13089 3.12743 0.00312 1.07584 -3.05329 -1.00180 -3.09240 -0.93834 1.11315 -1.06652 1.08753 3.13903 3.03122 -1.15970 0.87765 0.91823 3.01049 -1.23534 -1.10484 0.98743 3.02478 -1.09590 1.01651 3.09528 3.03803 -1.13275 0.94603 0.97914 3.09155 -1.11286 3.09575 -1.10030 0.99721 -1.01568 1.07146 -3.11422 1.04509 3.13223 -1.05345 3.10658 -1.07289 0.95337 0.99732 3.10103 -1.15590 -1.06518 1.03854 3.06479 0.00908 -3.13148 3.14055 -0.00002 3.12891 -0.01059 0.00027 -3.13922 -3.14056 -0.00057 -0.00030 3.13969 -0.00021 -3.14032 3.13931 -0.00079 0.00037 3.14082 -3.13964 0.00081 -0.00012 -3.14057 3.13999 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.007609 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.928793e-08 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 R40 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 7 9 13 6 8 27 10 13 35 5 6 18 19 11 12 20 21 22 8 23 24 25 26 10 14 15 28 29 30 31 32 33 34 16 36 17 37 17 38 39 1.4832 1.4209 1.3587 1.479 1.4513 1.023 1.4118 1.3652 1.0209 1.5524 1.5414 1.1113 1.1081 1.5482 1.5471 1.1113 1.1079 1.1175 1.5673 1.1029 1.101 1.1056 1.1171 1.427 1.41 1.4093 1.1061 1.1074 1.1049 1.1049 1.1069 1.1059 1.0863 1.4087 1.0934 1.4088 1.0936 1.4272 1.094 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 6 6 8 10 10 13 5 5 5 6 6 18 4 4 4 11 11 12 2 2 2 4 4 21 1 1 1 8 8 23 2 2 2 7 7 25 1 1 10 3 3 9 5 5 5 28 28 29 5 5 5 31 31 32 1 1 3 9 9 16 10 10 17 14 14 17 15 15 16 1 1 1 2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 13 13 8 27 27 13 35 35 6 18 19 18 19 19 11 12 20 12 20 20 4 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 10 14 14 9 15 15 28 29 30 29 30 30 31 32 33 32 33 33 3 34 34 16 36 36 17 37 37 17 38 38 16 39 39 125.5465 125.6949 108.4429 118.4593 114.0014 115.435 109.3256 126.0027 124.6701 114.1584 108.405 109.628 108.601 109.1117 106.6642 112.2283 109.9887 107.897 110.4756 108.1393 107.9669 110.7676 108.7083 111.5445 109.493 109.4309 106.7975 112.4616 108.5321 108.59 109.6526 109.7214 107.7609 109.345 110.2271 112.9762 108.9405 108.1126 107.1351 106.8401 131.5687 121.588 105.8669 132.1633 121.9698 112.4305 110.6529 110.5852 108.1422 107.2571 107.5817 111.0163 110.8082 111.5191 107.6625 107.8033 107.8697 109.519 125.1486 125.3245 116.503 122.357 121.1398 116.3427 122.3232 121.3341 121.8047 119.1946 119.0007 121.7919 119.1866 119.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 13 13 13 7 7 13 13 7 7 9 9 8 8 8 27 27 27 6 6 6 27 27 27 13 13 35 35 10 10 35 35 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 1 23 23 23 24 24 24 1 1 14 14 1 1 10 10 3 3 9 9 9 9 36 36 10 10 37 37 14 14 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 9 9 9 9 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 23 24 8 23 24 10 14 10 14 3 34 3 34 4 21 22 4 21 22 7 25 26 7 25 26 9 15 9 15 1 34 1 34 11 12 20 11 12 20 11 12 20 2 21 22 2 21 22 2 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 25 26 2 25 26 2 25 26 3 15 3 15 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 85.6701 -152.8353 -35.9512 -87.1225 34.3721 151.2561 -174.5873 6.0688 -0.7532 179.9029 174.5249 -6.4595 0.7023 179.7179 177.0196 56.6744 -60.8242 -42.075 -162.4201 80.0812 -88.5706 151.6952 31.8757 131.0654 11.3312 -108.4883 -0.1043 179.8276 -179.6625 0.2694 -0.3729 -179.3863 179.1926 0.1792 61.6239 -174.9565 -57.4145 -177.1983 -53.7787 63.7632 -61.1239 62.2957 179.8376 173.7185 -66.405 50.3353 52.6494 172.5259 -70.7338 -63.2529 56.6236 173.3639 -62.7898 58.2472 177.3512 174.0639 -64.8991 54.2049 56.1063 177.1433 -63.7527 177.369 -63.0461 57.1329 -58.1928 61.3922 -178.4289 59.8704 179.4554 -60.3656 177.963 -61.514 54.5885 57.1095 177.6325 -66.265 -61.062 59.4609 175.5634 0.5153 -179.4252 179.939 -0.0014 179.2791 -0.6003 0.0163 -179.8631 -179.9385 -0.0321 -0.0157 179.8907 -0.014 -179.9284 179.867 -0.0475 0.018 179.956 -179.8894 0.0487 -0.0033 -179.9414 179.9113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 AuxInfo=1/0/N:11,12,17,16,15,14,4,6,8,7,13,5,10,9,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,14.3/rA:39NNNCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1;s2s7;s1;s3s9;s5;s5;s1s3;s9;s10;s14;s15s16;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.736620 0.000000 2.154982 5.711298 0.000000 6.162645 2.451120 8.059194 0.000000 7.422818 3.838984 9.201980 1.540602 0.000000 4.859306 1.459363 6.665484 1.529742 2.565207 0.000000 1.459341 2.446815 3.562536 4.896806 6.262638 3.751811 0.000000 2.459627 1.455582 4.339513 3.753870 4.964637 2.400083 1.523844 0.000000 1.374389 4.628496 2.219670 6.986985 8.183573 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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 38 H 1S 2S 39 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|38 H 1S|2S|39 H 1S|2S 1.15914 0.83095 0.83739 0.67264 1.04189 0.99928 1.08167 0.12568 0.02188 0.32350 1.15935 0.83092 0.83811 0.76895 0.91227 1.14441 0.99891 0.07349 0.30939 0.20124 1.15908 0.83110 0.83556 0.71004 1.02871 1.02317 1.10360 0.14595 0.15214 0.36039 1.17428 0.81415 0.72555 0.62230 0.85890 0.92765 0.88657 0.06345 0.18333 0.14648 1.17431 0.81420 0.72605 0.52191 0.86208 0.89446 0.86772 0.02271 0.09116 0.04864 1.17427 0.81420 0.73257 0.62636 0.84760 0.94827 0.86120 0.04296 0.26298 0.11430 1.17426 0.81412 0.73608 0.67154 0.76652 0.99031 0.90928 0.05309 0.21980 0.10707 1.17426 0.81419 0.73348 0.61197 0.82259 0.95737 0.88449 0.01931 0.24190 0.09737 1.17421 0.81392 0.76651 0.27096 0.84956 0.93435 0.87118 -0.05458 -0.07712 0.13859 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10.0263 -2.8989 -0.3727 10.4436 -43.6964 -75.0095 -100.1019 -11.5975 -6.4387 4.5225 29.2395 -2.0736 -27.1659 -11.5975 -6.4387 4.5225 245.5756 -31.6360 8.3901 106.6754 -8.3165 -62.6224 31.9610 -2.5756 -1.0268 6.9610 -8045.8233 -670.8256 -436.0809 -59.3260 -236.3661 -39.8337 10.9914 -19.0318 -5.1196 -1448.1308 -1649.0121 -215.7056 21.4415 -47.8083 -25.9817 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 0 210.16989999999993 AuxInfo=1/0/N:11,12,17,16,15,14,4,6,8,7,13,5,10,9,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,14.3/rA:39NNNCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1;s2s7;s1;s3s9;s5;s5;s1s3;s9;s10;s14;s15s16;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.787108 0.000000 2.224721 5.797167 0.000000 5.957481 2.486014 7.893909 0.000000 7.095965 3.887097 8.861591 1.552424 0.000000 4.600639 1.479012 6.427290 1.541441 2.597066 0.000000 1.483206 2.463655 3.657351 4.553941 5.767644 3.307372 0.000000 2.536259 1.451291 4.434190 3.842028 5.107367 2.517830 1.567292 0.000000 1.420903 4.697535 2.265260 7.039521 8.293290 5.747943 2.582500 3.411521 0.000000 2.286983 5.872294 1.411827 8.174024 9.322296 6.783545 3.724987 4.492739 1.427049 0.000000 7.058307 4.512708 8.674687 2.573967 1.548180 3.127799 5.823717 5.518840 8.370685 9.295941 0.000000 8.426382 5.015712 10.294634 2.538793 1.547082 3.939698 7.028821 6.365436 9.555496 10.667559 2.542837 0.000000 1.358726 4.639703 1.365183 6.602173 7.532869 5.146344 2.529374 3.379263 2.255358 2.265541 7.315563 8.968063 0.000000 2.581834 4.968163 3.613869 7.350381 8.742979 6.235853 3.224558 3.875363 1.410026 2.476414 8.982589 9.862001 3.641060 0.000000 3.634873 7.071079 2.578890 9.444947 10.647552 8.082764 5.009023 5.695921 2.480407 1.409332 10.675929 11.961993 3.651907 2.911837 0.000000 3.780015 6.311005 4.167160 8.720424 10.125704 7.604630 4.609651 5.187598 2.396951 2.786515 10.386340 11.232619 4.594089 1.408702 2.477939 0.000000 4.183075 7.227660 3.771553 9.658676 10.983308 8.413903 5.333981 5.954235 2.790528 2.394353 11.144251 12.191678 4.598425 2.478021 1.408783 1.427219 0.000000 6.415235 2.666921 8.381870 1.111278 2.175854 2.168819 5.030329 4.071109 7.356859 8.535731 3.518419 2.707240 7.158856 7.517275 9.731657 8.830557 9.833689 0.000000 5.979695 2.757518 8.032110 1.108120 2.189445 2.173125 4.511903 4.113340 7.014659 8.227570 2.828476 2.794970 6.737907 7.222509 9.479065 8.599349 9.613679 1.780203 0.000000 7.305023 4.130739 8.919495 2.169165 1.111278 2.805152 6.080947 5.219733 8.503654 9.443633 2.168653 2.165424 7.631166 9.023779 10.760658 10.376133 11.158354 2.506659 3.090413 0.000000 4.275539 2.113284 6.015957 2.177868 2.897816 1.107866 3.041623 2.763757 5.562074 6.516686 2.839027 4.318289 4.670273 6.210629 7.877796 7.602416 8.325303 3.084501 2.480856 3.238944 0.000000 4.962466 2.156393 6.532979 2.184215 2.776030 1.117457 3.880102 2.841942 6.113099 7.001406 3.378280 4.191305 5.306481 6.710706 8.292404 8.025518 8.720189 2.574807 3.094988 2.523813 1.786507 0.000000 2.110966 2.694559 3.999362 4.252945 5.270725 3.041465 1.102913 2.198983 3.414083 4.368561 5.071291 6.580703 2.702767 4.196680 5.722514 5.559844 6.191243 4.947473 4.169143 5.647044 2.428391 3.666039 0.000000 2.110254 2.725821 4.307639 4.734290 6.071262 3.759010 1.100963 2.198424 2.747582 4.077487 6.190839 7.168785 3.350628 2.933810 5.208097 4.328953 5.274157 5.136529 4.465463 6.530327 3.575390 4.525117 1.780266 0.000000 2.796301 2.106687 4.565713 4.568619 5.921678 3.403747 2.191724 1.105605 3.206219 4.325028 6.494069 7.072111 3.776341 3.367436 5.341386 4.560416 5.405926 4.565330 4.823884 5.992994 3.815953 3.652246 3.101533 2.519040 0.000000 2.734257 2.149375 4.177755 4.170015 5.194973 2.682619 2.189266 1.117088 3.722900 4.508545 5.526494 6.578346 3.130971 4.460836 5.751021 5.681775 6.224256 4.451317 4.655158 5.102918 2.850933 2.584178 2.557711 3.101892 1.788298 0.000000 4.514602 1.022952 6.521572 2.629231 4.098717 2.112990 3.262256 2.104260 5.218794 6.443106 5.009699 5.000538 5.459333 5.259290 7.535261 6.523324 7.538413 2.372704 2.923267 4.302735 2.984719 2.633279 3.652427 3.325481 2.283921 2.815529 0.000000 6.344573 4.253369 7.795483 2.882298 2.219717 2.848124 5.243948 5.012825 7.709570 8.522387 1.106105 3.521490 6.449147 8.458726 9.920012 9.846691 10.493950 3.893473 3.251039 2.514188 2.301760 2.964451 4.424179 5.767526 6.053776 4.867359 4.921287 0.000000 7.049351 4.669778 8.763881 2.820002 2.198292 3.475820 5.769011 5.701660 8.328551 9.315310 1.107368 2.837290 7.400129 8.867228 10.681353 10.274801 11.088547 3.815898 2.622703 3.097544 3.046078 4.018909 4.967246 5.973523 6.674777 5.884614 5.186063 1.792350 0.000000 8.062588 5.567521 9.573219 3.532017 2.195597 4.145515 6.877239 6.552313 9.400554 10.270951 1.104930 2.748928 8.223902 10.057089 11.662116 11.457982 12.180888 4.351167 3.823053 2.535640 3.875749 4.225925 6.090784 7.278904 7.527961 6.472029 6.027060 1.780302 1.785029 0.000000 9.274120 5.974372 11.046598 3.509852 2.200065 4.778303 7.918151 7.266404 10.459662 11.513580 2.786608 1.104883 9.709406 10.843164 12.835770 12.222463 13.134575 3.724449 3.817723 2.512571 5.055741 4.878454 7.392276 8.127877 8.017177 7.370072 6.011001 3.787293 3.195502 2.533329 0.000000 8.511409 5.218798 10.469340 2.817118 2.198920 4.282297 7.070009 6.598708 9.608835 10.779985 2.810096 1.106866 9.135116 9.839536 12.061696 11.212136 12.229808 3.084429 2.618359 3.096417 4.533783 4.778065 6.591990 7.063569 7.306412 6.958577 5.221566 3.853520 2.654210 3.098758 1.785506 0.000000 8.719342 5.083935 10.631352 2.779403 2.207178 4.207498 7.315207 6.473575 9.752868 10.905037 3.516640 1.105896 9.346602 9.950175 12.145772 11.279355 12.288379 2.480894 3.137826 2.523854 4.822155 4.385662 7.021816 7.413005 7.035326 6.724277 4.849381 4.389751 3.853505 3.774164 1.786324 1.788682 0.000000 2.173830 4.685565 2.181431 6.329348 7.066093 4.871064 2.869375 3.601934 3.304952 3.312993 6.696225 8.550409 1.086276 4.658219 4.666982 5.670005 5.673654 6.995265 6.530117 7.121510 4.254025 4.939875 2.647672 3.819246 4.240385 3.153013 5.599379 5.748320 6.840156 7.526140 9.199970 8.762684 9.017255 0.000000 3.202350 6.656823 1.020931 8.659995 9.525196 7.166763 4.585853 5.303825 3.256372 2.174881 9.254633 10.997802 2.119364 4.559907 2.966042 4.950864 4.316550 9.182828 8.846932 9.523104 6.705135 7.177696 4.806988 5.287581 5.471355 4.905912 7.406256 8.312055 9.388479 10.090517 11.691878 11.212519 11.370707 2.574455 0.000000 2.941318 4.433522 4.462056 6.733840 8.193737 5.785577 3.055689 3.597511 2.198606 3.478312 8.530440 9.198986 4.206049 1.093382 4.005165 2.184705 3.471291 6.832491 6.521171 8.550024 5.854603 6.376184 4.050651 2.467909 3.054242 4.408779 4.603873 8.126808 8.359416 9.626208 10.220384 9.115990 9.238494 5.114575 5.454246 0.000000 4.482845 7.997439 2.944276 10.339307 11.478230 8.929690 5.919627 6.590084 3.481010 2.197770 11.445436 12.838035 4.219611 4.005363 1.093552 3.472708 2.186965 10.654835 10.415343 11.541936 8.681117 9.064448 6.548315 6.204663 6.277924 6.517469 8.494714 10.630739 11.485697 12.395032 13.675169 12.971788 13.047843 5.125381 2.953622 5.098661 0.000000 4.715926 6.823014 5.259772 9.190006 10.654540 8.194839 5.351360 5.837944 3.395165 3.880104 11.006625 11.661154 5.633222 2.164391 3.453912 1.093962 2.178906 9.208101 9.011192 10.943638 8.275531 8.667668 6.331238 4.906773 5.110166 6.441019 6.900077 10.549177 10.853709 12.095759 12.688448 11.593585 11.638135 6.697348 6.041328 2.507804 4.358010 0.000000 5.275845 8.257552 4.710459 10.701255 12.044775 9.473787 6.418156 6.997916 3.884079 3.392977 12.230777 13.234231 5.639245 3.454063 2.164351 2.179107 1.093930 10.836372 10.649289 12.211697 9.410380 9.767541 7.281406 6.316714 6.387673 7.262483 8.514315 11.585977 12.169995 13.270122 14.188542 13.266484 13.300412 6.702579 5.123220 4.356145 2.511009 2.488301 0.000000 1.4145875 0.1393065 0.1301392 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= 206 206 206 206 206 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 8973 LenP2D= 28583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.67D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -709.409382342840 -709.458322547881 -0.048940205040 -709.508439099313 -0.050116551433 -707.987425375469 1.521013723844 -709.711494361637 -1.724068986168 -709.729675605105 -0.018181243468 -709.750541328534 -0.020865723429 -709.751231552865 -0.000690224331 -709.751385918904 -0.000154366038 -709.751406103140 -0.000020184236 -709.751410349793 -0.000004246654 -709.751411761454 -0.000001411661 -709.751419449500 -0.000007688045 -709.751419812038 -0.000000362538 -709.751419766760 0.000000045278 -709.751419890399 -0.000000123639 -709.751419895065 -0.000000004665 -709.751419895532 -0.000000000467 -709.751419895627 -0.000000000095 -709.751419895599 0.000000000028 -709.751419896 20 7.072587080105e+02 -3.927019382311e+03 1.362262105681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.94463602e+00 -1.14050053e+00 -1.46642010e-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 39 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030666309 -0.000059123 0.020250933 0.007956854 -0.011424284 0.005293627 0.020414932 -0.023608826 -0.013881265 -0.004454757 0.002551309 -0.001874503 0.000433283 -0.006770896 -0.001677843 -0.013942176 -0.002138822 0.005545900 -0.005998565 -0.005489412 0.007659675 0.000752574 0.001818434 0.003360012 0.000400614 0.012680329 0.000208976 0.018118187 0.003740035 -0.007889226 -0.002799829 0.001589490 -0.007710144 0.002390281 0.003279749 0.003870289 -0.005394254 -0.017506657 -0.000637711 0.002901428 0.009928649 0.000258938 0.006107604 0.006275293 -0.001965104 -0.006360238 0.007423343 0.004335665 0.009879104 -0.001769267 -0.004917470 0.001686535 0.006147794 0.006006254 -0.000373698 -0.005532685 0.002468409 0.002439472 0.007331087 -0.004066847 -0.000318451 -0.004787733 -0.003992502 0.000425497 0.010013617 -0.011035958 -0.004381612 -0.002293421 0.002279014 0.001560229 0.004083117 0.002888157 0.008165816 0.009419841 -0.011036798 -0.003195066 -0.005064761 -0.003703689 -0.001715018 0.006022144 0.009862688 0.005816678 -0.001921596 -0.004870902 -0.000384539 -0.006258461 0.003705843 -0.005408489 -0.000043504 -0.003245957 -0.004495988 0.001079408 -0.003784456 -0.002145898 -0.005991308 0.003408241 -0.001416712 0.005225721 0.005882706 -0.003796778 -0.004082223 0.001677509 0.001940511 -0.003389819 -0.001379334 -0.004769664 0.004721813 0.002936663 0.007043904 -0.001690343 -0.003562558 0.000292393 0.004182867 0.000525624 0.003292144 0.002309102 -0.001192855 0.030666309 0.007220436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.767881783545 -709.767895377563 -0.000013594018 -709.767894768110 0.000000609453 -709.767895501829 -0.000000733718 -709.767895509465 -0.000000007636 -709.767895512475 -0.000000003010 -709.767895512633 -0.000000000158 -709.767895512651 -0.000000000018 -709.767895513 8 7.061121602997e+02 -3.900955838689e+03 1.350128809152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.241884 -14.237898 -14.093966 -10.160304 -10.113553 -10.109250 -10.083886 -10.061999 -10.061879 -10.057340 -10.051739 -10.051326 -10.016471 -9.975818 -9.973978 -9.951821 -9.945212 -1.136630 -1.022652 -0.938385 -0.932006 -0.850697 -0.840494 -0.832083 -0.806000 -0.759595 -0.740666 -0.731817 -0.715080 -0.681993 -0.680389 -0.660481 -0.646260 -0.625335 -0.611715 -0.602657 -0.581178 -0.575040 -0.554560 -0.551681 -0.542807 -0.541069 -0.521424 -0.513141 -0.496219 -0.489062 -0.470436 -0.469037 -0.464461 -0.460385 -0.449872 -0.440736 -0.439767 -0.424023 -0.405457 -0.394243 -0.385914 -0.372986 -0.365592 -0.356318 -0.354499 -0.349516 -0.282068 -0.227807 -0.173027 -0.171697 -0.105417 -0.069772 -0.063549 -0.051683 -0.045252 -0.042031 -0.024371 -0.022456 -0.013455 -0.001922 0.002379 0.005395 0.014529 0.016766 0.027686 0.031714 0.035328 0.048549 0.049716 0.056006 0.060319 0.066076 0.070866 0.078907 0.079824 0.086734 0.088551 0.093532 0.101581 0.110847 0.112655 0.115806 0.123171 0.134246 0.135926 0.140108 0.145515 0.149831 0.156112 0.157608 0.163731 0.167712 0.178264 0.184859 0.196877 0.202080 0.207297 0.208849 0.214729 0.218404 0.226028 0.227951 0.236182 0.240770 0.249591 0.253201 0.256449 0.266879 0.275027 0.277506 0.279000 0.287943 0.289406 0.293040 0.296673 0.302284 0.321368 0.331029 0.343426 0.359524 0.371778 0.386159 0.392626 0.405577 0.422547 0.427421 0.433702 0.442898 0.449853 0.472846 0.480171 0.487317 0.511037 0.535385 0.560080 0.568085 0.591721 0.615470 0.656584 0.682507 0.688365 0.703796 0.739623 0.755057 0.765449 0.776495 0.789972 0.800657 0.811824 0.826175 0.858547 0.866760 0.889175 0.910189 0.919965 0.926111 0.951404 0.963543 0.970433 0.979159 0.985086 0.999810 1.010737 1.016411 1.026427 1.043958 1.071101 1.074588 1.082873 1.094534 1.108567 1.132034 1.146732 1.186351 1.213879 1.247215 1.281182 1.305214 1.330689 1.365749 1.419909 22.135188 22.284068 22.365194 22.395846 22.415872 22.427243 22.478883 22.494604 22.511126 22.520405 22.567525 22.576389 22.597526 22.619121 31.292844 31.341191 31.397263 22.044856 22.044331 22.048927 15.955494 15.953983 15.953418 15.957335 15.954897 15.955141 15.958947 15.956201 15.955965 15.959087 15.960334 15.957410 15.957209 15.957002 1.828294 2.075047 1.747148 1.592204 1.589484 1.696183 1.659173 1.384308 1.546270 1.555358 1.593890 1.611688 1.421813 1.414152 1.389680 1.352815 1.612121 1.356708 1.310576 1.293737 1.275088 1.190596 1.362545 1.271648 1.350779 1.384343 1.259908 1.164521 1.183255 1.371716 1.104598 1.134566 1.386317 1.042141 1.176620 1.397540 1.208042 1.049236 1.107698 1.074520 1.256611 1.350121 1.302238 1.323707 1.106119 1.660423 1.742205 1.620091 1.644238 1.363725 1.233496 1.608982 1.327762 1.520411 1.822436 1.533142 1.311990 1.308639 1.353548 1.324713 1.304784 1.393361 1.307036 1.171156 1.526578 1.087178 1.230699 1.116911 1.404358 1.306698 1.220335 1.104605 1.221170 1.469604 1.284343 1.187583 1.290300 1.249301 1.352595 1.279753 1.292071 1.190343 1.098273 1.230247 1.258802 1.411959 1.604667 1.514822 1.447871 1.498664 1.619852 1.493397 1.561566 1.689001 1.821789 1.487109 1.674214 1.562078 1.594252 2.218988 1.590125 1.887152 1.824738 1.851126 1.807131 1.648642 1.681983 1.556088 1.990988 1.522461 1.912296 2.188773 1.722919 1.841247 2.175451 1.648455 1.751860 2.040706 2.006957 2.113184 2.397526 2.194647 2.082005 2.386796 1.912958 2.170247 2.172436 1.799130 3.222831 1.743636 2.089226 2.194737 2.219958 2.083762 2.666658 2.186033 2.491786 2.824865 2.449088 2.575942 2.575060 2.712366 2.908461 2.946735 2.885351 2.942194 2.851116 2.780367 2.918759 2.875197 2.851129 3.133998 2.994143 2.689459 2.953198 2.579850 2.827063 2.827091 2.672598 2.762508 2.593853 2.660097 2.643159 2.641593 2.607551 2.682931 2.596238 2.698945 2.677161 2.707167 2.637321 2.736230 2.655797 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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 38 H 1S 2S 39 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|38 H 1S|2S|39 H 1S|2S 1.15924 0.83095 0.83511 0.71426 1.00772 1.01929 1.04868 0.09436 0.17123 0.24701 1.15920 0.83124 0.81873 0.73049 0.89944 0.97161 1.21354 0.06759 0.16552 0.46339 1.15913 0.83112 0.83228 0.73358 0.98788 1.05582 1.08118 0.10074 0.27262 0.32718 1.17431 0.81419 0.72502 0.63148 0.85300 0.89863 0.90342 0.05233 0.16296 0.17700 1.17436 0.81421 0.72489 0.54214 0.84963 0.85129 0.90023 0.02329 0.01277 0.13356 1.17435 0.81425 0.73257 0.62694 0.83020 0.88043 0.91258 0.05270 0.16278 0.18475 1.17439 0.81411 0.74352 0.64889 0.74170 0.94577 0.93611 0.07339 0.16039 0.15363 1.17433 0.81428 0.73295 0.62507 0.83225 0.90757 0.89148 0.06123 0.18466 0.16012 1.17430 0.81398 0.76305 0.33518 0.80482 0.90377 0.89859 -0.10572 0.02812 0.09191 1.17431 0.81400 0.76297 0.32529 0.95711 0.81228 0.83339 -0.08721 0.05154 0.10498 1.17426 0.81435 0.72499 0.69627 0.91937 0.86780 0.91456 0.23624 0.13346 0.22824 1.17426 0.81432 0.72489 0.69887 0.88204 0.91220 0.90807 0.16327 0.21491 0.20454 1.17433 0.81429 0.77846 0.40892 0.87073 0.87558 0.83138 0.06194 0.12625 0.12890 1.17435 0.81410 0.75282 0.53878 0.94298 0.85097 0.83323 0.11250 0.12181 0.16520 1.17435 0.81414 0.75193 0.54287 0.90568 0.87077 0.84956 0.07101 0.13834 0.18158 1.17443 0.81413 0.75973 0.54903 0.89703 0.87187 0.82679 -0.03304 0.16743 0.17168 1.17444 0.81414 0.76126 0.54183 0.95152 0.83910 0.80329 0.11750 0.07365 0.10750 0.51280 0.29753 0.51141 0.27177 0.51588 0.28797 0.51884 0.27007 0.51264 0.28062 0.51099 0.23559 0.50936 0.22469 0.51448 0.24095 0.51132 0.28357 0.49943 0.20774 0.51409 0.28111 0.50932 0.28086 0.50989 0.26072 0.51022 0.26570 0.50945 0.28138 0.51105 0.27423 0.50124 0.18809 0.47805 0.14967 0.50946 0.22241 0.50852 0.22268 0.51033 0.22764 0.51026 0.22512 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 39 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.127839 -0.320743 -0.381531 -0.392338 -0.026364 -0.371550 -0.391900 -0.383948 0.291975 0.251333 -0.709548 -0.697348 -0.070797 -0.306739 -0.300210 -0.199086 -0.184230 0.189662 0.216823 0.196149 0.211090 0.206740 0.253420 0.265949 0.244568 0.205109 0.292831 0.204801 0.209827 0.229388 0.224075 0.209177 0.214728 0.310675 0.372274 0.268131 0.268799 0.262025 0.264621 1.00000 3.07500411e+00 -8.88946644e-01 -9.80073238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8159 -2.2595 -2.4911 8.5087 -39.1344 -83.1799 -94.8581 -6.5904 -4.0304 12.9047 33.2564 -10.7891 -22.4673 -6.5904 -4.0304 12.9047 242.3615 -17.7705 6.1973 60.9268 -2.8701 -25.4981 48.2824 -12.2787 -8.6340 44.8587 -7958.4298 -685.2580 -393.7458 19.2979 -127.0730 -112.1924 -66.3135 -119.1400 -102.5060 -1600.6218 -1646.4277 -149.5330 119.2906 -45.4589 -30.1008 0 -709.7678955 8.375E-9 9.304E-6 24.7253027,-8.021429,-16.7038737,-4.8998066,-2.9964752,9.5943347 C01 [X(C14H22N3)] 3.6424324 -0.9330569 -0.8887956 @ 0.000000628 0.000031234 0.000027461 -0.000004163 -0.000004589 -0.000004740 -0.000014727 -0.000009500 0.000001238 0.000032074 0.000015081 -0.000002088 -0.000029428 -0.000014207 -0.000002702 0.000014338 0.000021318 0.000017028 0.000006663 -0.000004978 -0.000004634 -0.000025615 0.000002189 0.000004560 -0.000007733 -0.000010258 -0.000014177 0.000005282 0.000009621 0.000001288 -0.000003459 0.000002670 -0.000011649 0.000010239 0.000000934 -0.000007198 0.000017746 -0.000021331 -0.000026635 0.000001058 0.000001350 0.000003685 0.000002357 0.000003617 0.000005377 -0.000001765 -0.000000656 0.000004467 -0.000005679 -0.000002052 -0.000005411 -0.000004789 -0.000003385 0.000000544 -0.000011728 -0.000012502 0.000005510 0.000003567 0.000005227 0.000001712 0.000002127 0.000003207 -0.000004871 -0.000010070 -0.000006053 -0.000009134 0.000010028 -0.000001536 0.000001992 -0.000004786 -0.000001328 0.000010244 0.000016746 -0.000005964 0.000003644 -0.000001265 0.000006216 -0.000000894 0.000000829 -0.000005207 -0.000007055 0.000000484 -0.000003541 0.000001872 0.000004310 0.000003980 0.000005279 0.000004015 0.000003133 -0.000002220 -0.000001019 0.000000350 0.000001213 -0.000002639 -0.000001814 0.000000965 0.000001252 0.000000617 0.000001719 -0.000003252 0.000002978 0.000002885 0.000001283 -0.000001336 -0.000000872 -0.000003461 0.000000402 -0.000002096 -0.000000411 -0.000000212 -0.000000029 -0.000000083 -0.000001816 0.000001644 0.000001047 -0.000001859 0.000002079 210.16989999999993 AuxInfo=1/0/N:11,12,17,16,15,14,4,6,8,7,13,5,10,9,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,14.3/rA:39NNNCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1;s2s7;s1;s3s9;s5;s5;s1s3;s9;s10;s14;s15s16;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000035814 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H22N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.16989999999993 1 1 AuxInfo=1/0/N:11,12,17,16,15,14,4,6,8,7,13,5,10,9,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,14.3/rA:39NNNCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1;s2s7;s1;s3s9;s5;s5;s1s3;s9;s10;s14;s15s16;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4063.inp" -scrdir="/scratch/" chk=000035814-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 000035814 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000223 0.000054 0.060631 0.027717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.406887e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1134.9469524743 214 496 214 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 210.16989999999993 AuxInfo=1/0/N:11,12,17,16,15,14,4,6,8,7,13,5,10,9,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,14.3/rA:39NNNCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1;s2s7;s1;s3s9;s5;s5;s1s3;s9;s10;s14;s15s16;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.787109 0.000000 2.224721 5.797167 0.000000 5.957481 2.486013 7.893909 0.000000 7.095964 3.887096 8.861591 1.552423 0.000000 4.600639 1.479012 6.427290 1.541441 2.597066 0.000000 1.483206 2.463655 3.657351 4.553941 5.767643 3.307372 0.000000 2.536259 1.451291 4.434190 3.842028 5.107367 2.517830 1.567292 0.000000 1.420903 4.697535 2.265260 7.039521 8.293290 5.747944 2.582500 3.411521 0.000000 2.286984 5.872294 1.411828 8.174024 9.322296 6.783545 3.724988 4.492739 1.427049 0.000000 7.058307 4.512709 8.674687 2.573967 1.548181 3.127799 5.823717 5.518840 8.370686 9.295941 0.000000 8.426382 5.015711 10.294634 2.538792 1.547083 3.939698 7.028820 6.365436 9.555496 10.667560 2.542837 0.000000 1.358726 4.639703 1.365183 6.602173 7.532869 5.146344 2.529375 3.379263 2.255357 2.265541 7.315563 8.968063 0.000000 2.581835 4.968164 3.613869 7.350381 8.742979 6.235854 3.224558 3.875363 1.410026 2.476414 8.982590 9.862002 3.641060 0.000000 3.634873 7.071079 2.578891 9.444947 10.647551 8.082764 5.009023 5.695921 2.480407 1.409332 10.675929 11.961993 3.651907 2.911837 0.000000 3.780016 6.311006 4.167161 8.720425 10.125704 7.604631 4.609652 5.187599 2.396951 2.786515 10.386341 11.232620 4.594089 1.408702 2.477939 0.000000 4.183075 7.227660 3.771554 9.658676 10.983307 8.413903 5.333981 5.954235 2.790528 2.394352 11.144251 12.191677 4.598425 2.478021 1.408784 1.427218 0.000000 6.415235 2.666920 8.381869 1.111277 2.175853 2.168818 5.030328 4.071109 7.356858 8.535731 3.518419 2.707240 7.158855 7.517275 9.731657 8.830557 9.833688 0.000000 5.979695 2.757518 8.032110 1.108120 2.189445 2.173126 4.511903 4.113340 7.014659 8.227570 2.828477 2.794970 6.737907 7.222510 9.479065 8.599350 9.613679 1.780203 0.000000 7.305023 4.130739 8.919495 2.169165 1.111279 2.805152 6.080947 5.219734 8.503654 9.443634 2.168653 2.165424 7.631167 9.023780 10.760659 10.376134 11.158354 2.506660 3.090414 0.000000 4.275538 2.113284 6.015956 2.177868 2.897816 1.107866 3.041623 2.763756 5.562073 6.516687 2.839028 4.318289 4.670273 6.210629 7.877795 7.602416 8.325302 3.084500 2.480857 3.238944 0.000000 4.962466 2.156392 6.532979 2.184214 2.776029 1.117456 3.880102 2.841942 6.113099 7.001406 3.378281 4.191305 5.306482 6.710707 8.292405 8.025519 8.720189 2.574806 3.094988 2.523813 1.786507 0.000000 2.110966 2.694559 3.999362 4.252945 5.270724 3.041466 1.102913 2.198983 3.414083 4.368562 5.071291 6.580702 2.702768 4.196681 5.722514 5.559845 6.191243 4.947472 4.169142 5.647044 2.428390 3.666039 0.000000 2.110253 2.725822 4.307638 4.734291 6.071262 3.759011 1.100962 2.198425 2.747581 4.077486 6.190839 7.168786 3.350628 2.933810 5.208097 4.328953 5.274156 5.136529 4.465464 6.530328 3.575390 4.525118 1.780266 0.000000 2.796301 2.106687 4.565713 4.568619 5.921677 3.403747 2.191724 1.105605 3.206219 4.325029 6.494070 7.072111 3.776341 3.367437 5.341386 4.560417 5.405926 4.565330 4.823883 5.992994 3.815952 3.652246 3.101533 2.519040 0.000000 2.734257 2.149375 4.177755 4.170015 5.194972 2.682619 2.189266 1.117088 3.722900 4.508546 5.526495 6.578346 3.130972 4.460837 5.751021 5.681776 6.224256 4.451316 4.655158 5.102918 2.850932 2.584178 2.557711 3.101892 1.788298 0.000000 4.514601 1.022952 6.521571 2.629231 4.098717 2.112990 3.262255 2.104259 5.218794 6.443106 5.009699 5.000539 5.459332 5.259290 7.535261 6.523324 7.538412 2.372704 2.923267 4.302736 2.984718 2.633278 3.652426 3.325482 2.283921 2.815529 0.000000 6.344574 4.253369 7.795483 2.882297 2.219717 2.848124 5.243948 5.012825 7.709570 8.522388 1.106105 3.521489 6.449147 8.458727 9.920012 9.846692 10.493951 3.893472 3.251039 2.514188 2.301761 2.964451 4.424179 5.767526 6.053776 4.867359 4.921287 0.000000 7.049351 4.669778 8.763882 2.820002 2.198292 3.475820 5.769011 5.701661 8.328551 9.315310 1.107367 2.837290 7.400129 8.867229 10.681353 10.274802 11.088547 3.815898 2.622704 3.097544 3.046079 4.018909 4.967246 5.973524 6.674777 5.884614 5.186063 1.792350 0.000000 8.062588 5.567521 9.573219 3.532017 2.195598 4.145515 6.877239 6.552314 9.400554 10.270952 1.104931 2.748928 8.223902 10.057089 11.662116 11.457982 12.180889 4.351168 3.823053 2.535640 3.875750 4.225925 6.090784 7.278905 7.527961 6.472029 6.027060 1.780302 1.785029 0.000000 9.274120 5.974372 11.046597 3.509851 2.200065 4.778303 7.918150 7.266403 10.459662 11.513580 2.786607 1.104883 9.709406 10.843164 12.835770 12.222463 13.134574 3.724449 3.817723 2.512571 5.055741 4.878453 7.392276 8.127877 8.017177 7.370071 6.011001 3.787292 3.195501 2.533329 0.000000 8.511409 5.218798 10.469340 2.817119 2.198921 4.282297 7.070009 6.598708 9.608835 10.779986 2.810096 1.106865 9.135117 9.839536 12.061696 11.212137 12.229808 3.084429 2.618359 3.096417 4.533784 4.778064 6.591990 7.063570 7.306412 6.958577 5.221566 3.853520 2.654211 3.098758 1.785506 0.000000 8.719342 5.083934 10.631352 2.779403 2.207178 4.207497 7.315206 6.473576 9.752868 10.905037 3.516640 1.105897 9.346602 9.950176 12.145772 11.279355 12.288379 2.480894 3.137826 2.523855 4.822155 4.385661 7.021815 7.413006 7.035326 6.724276 4.849381 4.389751 3.853506 3.774165 1.786325 1.788681 0.000000 2.173830 4.685565 2.181431 6.329348 7.066093 4.871064 2.869375 3.601934 3.304952 3.312993 6.696226 8.550408 1.086276 4.658220 4.666983 5.670005 5.673654 6.995264 6.530117 7.121510 4.254025 4.939875 2.647672 3.819246 4.240385 3.153014 5.599378 5.748320 6.840156 7.526140 9.199970 8.762684 9.017255 0.000000 3.202350 6.656822 1.020930 8.659994 9.525195 7.166763 4.585853 5.303825 3.256371 2.174881 9.254633 10.997801 2.119364 4.559907 2.966042 4.950864 4.316550 9.182827 8.846931 9.523104 6.705134 7.177696 4.806988 5.287580 5.471355 4.905912 7.406255 8.312055 9.388479 10.090517 11.691877 11.212519 11.370706 2.574455 0.000000 2.941318 4.433522 4.462056 6.733840 8.193737 5.785578 3.055689 3.597511 2.198606 3.478312 8.530441 9.198986 4.206049 1.093382 4.005165 2.184705 3.471290 6.832490 6.521171 8.550024 5.854603 6.376184 4.050652 2.467909 3.054242 4.408779 4.603873 8.126809 8.359416 9.626208 10.220384 9.115990 9.238494 5.114575 5.454245 0.000000 4.482845 7.997439 2.944277 10.339307 11.478230 8.929690 5.919627 6.590084 3.481010 2.197769 11.445436 12.838035 4.219611 4.005362 1.093552 3.472707 2.186965 10.654835 10.415343 11.541937 8.681116 9.064448 6.548315 6.204662 6.277924 6.517470 8.494714 10.630740 11.485698 12.395032 13.675169 12.971788 13.047843 5.125382 2.953622 5.098661 0.000000 4.715926 6.823015 5.259772 9.190006 10.654539 8.194839 5.351360 5.837944 3.395165 3.880104 11.006625 11.661153 5.633221 2.164391 3.453912 1.093962 2.178905 9.208100 9.011192 10.943638 8.275530 8.667668 6.331239 4.906773 5.110166 6.441019 6.900077 10.549177 10.853709 12.095759 12.688448 11.593585 11.638134 6.697348 6.041327 2.507804 4.358009 0.000000 5.275845 8.257552 4.710459 10.701255 12.044774 9.473787 6.418156 6.997916 3.884079 3.392977 12.230778 13.234230 5.639245 3.454062 2.164351 2.179106 1.093930 10.836371 10.649289 12.211697 9.410379 9.767541 7.281406 6.316713 6.387673 7.262484 8.514314 11.585977 12.169995 13.270122 14.188541 13.266484 13.300412 6.702579 5.123220 4.356144 2.511009 2.488300 0.000000 C14H22N3(1+) 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 0 210.16989999999993 AuxInfo=1/0/N:11,12,17,16,15,14,4,6,8,7,13,5,10,9,2,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,13.3,14.3/rA:39NNNCCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s1;s2s7;s1;s3s9;s5;s5;s1s3;s9;s10;s14;s15s16;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s11;s11;s11;s12;s12;s12;s13;s3;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4145873 0.1393065 0.1301392 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= 10731 NPrTT= 53724 LenC2= 8973 LenP2D= 28583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.67D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 204 204 204 204 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -709.437310905623 -709.485533790497 -0.048222884874 -709.526700305149 -0.041166514651 -708.224390024664 1.302310280485 -709.734714706283 -1.510324681620 -709.746455976782 -0.011741270499 -709.767036674669 -0.020580697887 -709.767621013752 -0.000584339083 -709.767736594055 -0.000115580303 -709.767767515956 -0.000030921901 -709.767771620831 -0.000004104875 -709.767919483130 -0.000147862299 -709.767919639663 -0.000000156533 -709.767919780078 -0.000000140415 -709.767919890218 -0.000000110140 -709.767919906351 -0.000000016133 -709.767919907296 -0.000000000945 -709.767919907403 -0.000000000107 -709.767919907412 -0.000000000009 -709.767919907 19 7.061120847950e+02 -3.900955697376e+03 1.350128740199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607052. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 6.33D+02 1.76D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 9.46D+01 2.08D+00. 117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 5.64D-01 8.02D-02. 117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 8.33D-05 1.01D-03. 57 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 1.03D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 5.18D-13 6.53D-08. 2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 2.66D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.926 0.396 172.276 4.716 6.579 103.695 415.495 10.644 358.749 16.475 25.077 172.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2383.800S Fri May 5 11:31:22 2017 -14.24188 -14.23790 -14.09396 -10.16030 -10.11356 -10.10926 -10.08388 -10.06201 -10.06189 -10.05733 -10.05175 -10.05133 -10.01647 -9.97582 -9.97398 -9.95182 -9.94521 -1.13663 -1.02265 -0.93838 -0.93201 -0.85070 -0.84049 -0.83208 -0.80600 -0.75959 -0.74067 -0.73182 -0.71508 -0.68199 -0.68039 -0.66048 -0.64626 -0.62534 -0.61172 -0.60266 -0.58118 -0.57504 -0.55456 -0.55168 -0.54281 -0.54107 -0.52142 -0.51314 -0.49622 -0.48906 -0.47044 -0.46904 -0.46447 -0.46039 -0.44986 -0.44074 -0.43977 -0.42402 -0.40546 -0.39424 -0.38591 -0.37299 -0.36560 -0.35631 -0.35450 -0.34952 -0.28206 -0.22781 -0.17303 -0.17170 -0.10542 -0.06977 -0.06355 -0.05168 -0.04526 -0.04203 -0.02437 -0.02245 -0.01346 -0.00193 0.00237 0.00539 0.01452 0.01676 0.02769 0.03171 0.03533 0.04854 0.04971 0.05600 0.06031 0.06608 0.07086 0.07890 0.07983 0.08673 0.08855 0.09353 0.10159 0.11083 0.11265 0.11581 0.12317 0.13424 0.13593 0.14010 0.14550 0.14982 0.15612 0.15760 0.16374 0.16772 0.17826 0.18486 0.19687 0.20208 0.20728 0.20885 0.21475 0.21840 0.22602 0.22794 0.23615 0.24076 0.24957 0.25317 0.25645 0.26688 0.27503 0.27749 0.27898 0.28794 0.28941 0.29302 0.29667 0.30226 0.32136 0.33106 0.34342 0.35952 0.37177 0.38617 0.39263 0.40558 0.42255 0.42741 0.43370 0.44289 0.44984 0.47284 0.48017 0.48734 0.51099 0.53537 0.56009 0.56808 0.59173 0.61545 0.65659 0.68248 0.68834 0.70381 0.73962 0.75506 0.76545 0.77650 0.78997 0.80063 0.81183 0.82618 0.85856 0.86677 0.88916 0.91020 0.91996 0.92602 0.95140 0.96353 0.97043 0.97917 0.98509 0.99981 1.01074 1.01641 1.02640 1.04394 1.07111 1.07458 1.08286 1.09454 1.10855 1.13204 1.14673 1.18634 1.21389 1.24721 1.28119 1.30522 1.33068 1.36575 1.41991 22.13518 22.28408 22.36520 22.39584 22.41587 22.42724 22.47889 22.49460 22.51113 22.52040 22.56753 22.57639 22.59753 22.61912 31.29284 31.34119 31.39727 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 39 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.127829 -0.320723 -0.381561 -0.392428 -0.026267 -0.371653 -0.391877 -0.383860 0.291861 0.251417 -0.709492 -0.697463 -0.070880 -0.306710 -0.300204 -0.199007 -0.184246 0.189676 0.216860 0.196159 0.211128 0.206750 0.253436 0.265927 0.244547 0.205085 0.292818 0.204793 0.209817 0.229356 0.224086 0.209185 0.214747 0.310727 0.372271 0.268133 0.268797 0.261991 0.264634 1.00000 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 N N N C C C C C C C C C C C C C C -0.127829 -0.027905 -0.009290 0.014108 0.169892 0.046224 0.127486 0.065772 0.291861 0.251417 -0.065525 -0.049445 0.239847 -0.038578 -0.031408 0.062984 0.080388 1.00000 3.62085186e+00 1.29278733e+00 3.82205980e-01 2.70925708e+02 3.95732420e-01 1.72276069e+02 4.71619903e+00 6.57890320e+00 1.03694648e+02 -12.8810 -0.0007 0.0001 0.0004 2.5819 8.6408 14.1072 23.6067 30.7915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7457 22.8019 30.1504 49.7791 70.2403 92.5864 113.2634 139.2087 193.8516 211.1805 218.7393 238.2443 250.9098 272.9497 288.7515 343.4419 366.7728 401.0296 418.0081 427.2127 465.2542 466.6854 516.0903 544.0159 568.1877 591.3676 629.7404 674.8654 734.9266 755.4564 760.7617 765.9236 776.8054 788.8514 819.9636 822.6871 864.9055 876.1247 917.4525 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