Gaussian 09 GINC-KIMIK2021 CBGUSER 000099857 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,12.3,13.3,16.1,17.1/rA:37O1O1NNCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s14;s15;s5;s6;s7;s8;s9;s9;s10;s11;s3;s4;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5882.inp" -scrdir="/scratch/" chk=000099857.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 16 16 16 17 17 17 12 13 12 14 26 13 15 27 7 9 10 18 8 9 11 19 8 12 20 13 21 22 23 11 24 25 16 28 29 17 30 31 32 33 34 35 36 37 1.2283 1.2282 1.3843 1.4451 1.0157 1.3844 1.4452 1.0155 1.5502 1.5358 1.5106 1.0911 1.55 1.5319 1.5139 1.091 1.5593 1.4987 1.097 1.4985 1.0986 1.0954 1.0979 1.341 1.0781 1.0782 1.5192 1.0942 1.0942 1.5193 1.0941 1.0942 1.0949 1.0949 1.0974 1.0949 1.0948 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 13 13 15 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 22 5 5 11 6 6 10 1 1 3 2 2 4 3 3 3 16 16 28 4 4 4 17 17 30 14 14 14 32 32 33 15 15 15 35 35 36 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 26 26 15 27 27 9 10 18 10 18 18 9 11 19 11 19 19 8 12 20 12 20 20 7 13 21 13 21 21 6 22 23 22 23 23 11 24 24 10 25 25 3 7 7 4 8 8 16 28 29 28 29 29 17 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 123.1629 119.4242 117.407 123.1582 119.4944 117.3419 101.9166 107.2958 117.5896 98.544 114.6497 114.512 100.3414 109.7229 116.6427 98.3971 114.6049 114.7891 102.5591 111.4242 110.0045 111.2782 114.4474 107.1692 102.6238 112.6631 109.4094 112.7847 111.2438 108.0632 93.6772 113.8867 113.3541 113.3044 113.4495 108.6917 107.1571 126.2608 126.4951 107.3318 126.1127 126.4701 125.9018 121.8452 112.2443 125.9051 121.8458 112.2404 111.1852 107.6544 107.6581 110.9404 110.9201 108.3399 111.1821 107.6635 107.6497 110.9191 110.9371 108.3471 112.9682 112.9611 107.8928 111.9379 105.1779 105.1919 112.9528 112.9641 107.8853 111.9423 105.1894 105.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 14 14 26 26 12 12 12 26 26 26 15 15 27 27 13 13 13 27 27 27 9 9 9 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 9 9 18 18 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 9 9 19 19 5 5 5 12 12 12 20 20 20 5 5 8 8 20 20 6 6 7 7 21 21 5 5 24 24 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 1 7 1 7 16 28 29 16 28 29 2 8 2 8 17 30 31 17 30 31 8 12 20 8 12 20 8 12 20 6 22 23 6 22 23 6 22 23 11 24 11 24 11 24 7 13 21 7 13 21 7 13 21 5 22 23 5 22 23 5 22 23 10 25 10 25 10 25 6 13 21 6 13 21 6 13 21 1 3 1 3 1 3 2 4 2 4 2 4 6 25 6 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 0.0016 178.9446 -179.0979 -0.155 -0.0025 121.7061 -121.6883 179.114 -59.1774 57.4282 -0.0044 178.9339 179.1223 -1.9394 0.0054 121.6917 -121.6939 -179.1389 -57.4526 59.1618 32.8838 -86.247 155.0469 -70.1042 170.7651 52.059 159.1277 39.9969 -78.7092 -56.4019 61.1163 -173.9243 53.4121 170.9303 -64.1103 175.4544 -67.0274 57.932 70.385 -106.3919 -35.0103 148.2129 -157.153 26.0701 -39.6394 -161.2125 78.5638 63.2527 -58.3205 -178.5442 -164.0457 74.3811 -45.8426 58.6601 -59.3413 176.1032 -53.2838 -171.2851 64.1593 -175.5429 66.4557 -58.0998 -69.0849 107.7202 35.1376 -148.0573 157.2621 -25.9328 4.0348 125.5249 -112.8658 123.2677 -115.2421 6.3671 -115.0614 6.4287 128.038 -2.6338 178.3742 -116.4302 64.5778 117.7546 -61.2374 118.5309 -60.4567 2.919 -176.0685 -120.4735 60.5389 -0.0247 -176.8151 176.7424 -0.048 -64.1733 64.1609 -179.9996 176.0531 -55.6126 60.2268 55.5914 -176.0744 -60.235 -64.1639 64.1656 -179.9909 176.0674 -55.6032 60.2404 55.5994 -176.0712 -60.2277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9369 LenP2D= 30693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.34D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00065 0.00161 0.00467 0.00479 0.00521 0.00804 0.00888 0.01208 0.01384 0.01704 0.01720 0.01981 0.02184 0.02537 0.02835 0.03428 0.03588 0.04016 0.04181 0.04429 0.04633 0.04675 0.04749 0.04772 0.05066 0.05260 0.05370 0.05447 0.05478 0.05595 0.05644 0.05705 0.05744 0.05828 0.05944 0.06460 0.06921 0.07703 0.09455 0.09761 0.09953 0.11473 0.11747 0.13038 0.13328 0.13917 0.14417 0.15239 0.15371 0.15759 0.15875 0.15937 0.16011 0.16063 0.16149 0.16193 0.16376 0.17675 0.20245 0.21149 0.23084 0.23871 0.24162 0.24664 0.25141 0.25865 0.26273 0.26453 0.27777 0.28381 0.29127 0.29800 0.30912 0.31095 0.32207 0.33768 0.33855 0.33914 0.33927 0.33990 0.34007 0.34207 0.34242 0.34272 0.34301 0.34338 0.34485 0.34607 0.34688 0.34792 0.34995 0.35963 0.36209 0.36684 0.39888 0.42132 0.42962 0.45352 0.47336 0.50119 0.50841 0.52812 0.84012 0.91067 RFO step: Lambda=-6.44779511D-09. 1 2 0.00091880 0.00000073 0.00000052 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D107 D108 D109 D110 D111 2.40645 2.42232 2.60526 2.77983 1.96010 2.59739 2.78770 1.92986 2.97546 2.94922 2.89690 2.07429 2.98986 2.95751 2.90836 2.08440 2.99493 2.91782 2.08915 2.88830 2.09620 2.08628 2.08302 2.58029 2.06632 2.06746 2.91950 2.09140 2.08617 2.91401 2.09335 2.08399 2.08651 2.08914 2.08997 2.08586 2.09071 2.08829 2.13836 2.04265 2.10018 2.15267 2.06282 2.06754 1.76916 1.83737 1.97335 1.74924 2.04165 2.05585 1.71702 1.89783 1.99280 1.74809 2.03049 2.03768 1.78962 1.98659 1.92802 1.96909 1.91244 1.87730 1.79353 2.10345 1.87374 1.95736 1.89023 1.83733 1.63694 1.97204 1.96724 1.99004 1.96172 1.92236 1.87726 2.18041 2.22149 1.87034 2.19438 2.21661 2.16393 2.14551 1.97363 2.13012 2.09537 2.05713 1.96927 1.89687 1.86733 1.92123 1.91858 1.88817 1.96039 1.90749 1.85276 1.92447 1.93501 1.88080 1.92598 1.94139 1.92661 1.89255 1.88884 1.88706 1.93236 1.94954 1.92097 1.88987 1.88992 1.87930 0.01486 3.14120 3.08870 -0.06814 1.76328 -2.38393 -0.34886 -1.30839 0.82758 2.86265 0.01236 -3.09292 -3.11065 0.06725 2.07875 -2.06274 -0.03870 -1.08147 1.06022 3.08427 0.55805 -1.57432 2.59489 -1.25775 2.89306 0.77908 2.75806 0.62569 -1.48829 -1.00196 1.05955 -3.03026 0.88328 2.94480 -1.14502 3.12721 -1.09446 1.09891 1.24058 -1.81053 -0.58996 2.64212 -2.82457 0.40750 -0.72899 -2.92126 1.26222 1.08232 -1.10995 3.07353 -2.89140 1.19951 -0.90019 1.05467 -0.99193 3.08761 -0.88039 -2.92699 1.15255 -3.09337 1.14322 -1.06043 -1.20848 1.87139 0.58115 -2.62218 2.78930 -0.41403 0.10675 2.39088 -1.87240 2.25096 -1.74809 0.27181 -1.94122 0.34291 2.36282 -0.03360 3.12306 -2.06361 1.09305 2.10843 -1.01809 2.96423 -0.21292 0.85033 -2.32682 -1.20138 1.90465 0.00413 -3.07471 3.05248 -0.02636 -1.06645 1.03485 3.12966 3.09449 -1.08740 1.00741 1.01626 3.11756 -1.07081 -1.05215 1.05553 -3.14103 3.09896 -1.07655 1.01007 1.01749 3.12517 -1.07139 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00004 0.00007 0.00005 -0.00005 -0.00010 -0.00008 -0.00007 -0.00012 -0.00010 -0.00007 -0.00012 -0.00010 0.00023 0.00023 0.00026 0.00026 0.00029 0.00028 -0.00015 -0.00021 -0.00012 -0.00018 -0.00015 -0.00020 -0.00008 -0.00006 0.00000 0.00001 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00005 -0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00011 0.00002 0.00002 0.00001 -0.00009 0.00001 0.00001 0.00000 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00009 0.00004 0.00005 -0.00002 0.00001 0.00006 0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00009 -0.00014 0.00000 0.00002 0.00001 -0.00004 0.00007 -0.00005 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00008 0.00002 0.00005 -0.00007 0.00008 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00006 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00019 0.00023 -0.00029 -0.00024 -0.00068 -0.00067 -0.00066 -0.00019 -0.00018 -0.00017 0.00009 0.00011 -0.00015 -0.00012 -0.00162 -0.00161 -0.00155 -0.00139 -0.00137 -0.00132 0.00009 0.00025 0.00013 0.00008 0.00024 0.00012 0.00009 0.00025 0.00013 -0.00005 -0.00006 -0.00004 -0.00003 -0.00005 -0.00003 -0.00010 -0.00012 -0.00009 0.00005 0.00001 0.00006 0.00002 0.00011 0.00007 0.00008 0.00016 0.00012 0.00008 0.00016 0.00013 0.00007 0.00015 0.00012 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00005 0.00003 0.00004 -0.00002 0.00005 -0.00002 0.00002 -0.00004 -0.00010 -0.00017 -0.00019 -0.00014 -0.00021 -0.00023 -0.00021 -0.00028 -0.00030 0.00058 0.00054 0.00066 0.00062 0.00073 0.00069 -0.00034 -0.00036 -0.00028 -0.00030 -0.00027 -0.00029 -0.00006 0.00000 -0.00002 0.00004 -0.00012 -0.00013 -0.00011 -0.00012 -0.00013 -0.00011 -0.00012 -0.00013 -0.00011 0.00013 0.00011 0.00015 0.00019 0.00017 0.00022 0.00011 0.00009 0.00013 2.40641 2.42233 2.60528 2.77984 1.96009 2.59739 2.78772 1.92986 2.97535 2.94924 2.89692 2.07429 2.98977 2.95752 2.90837 2.08441 2.99498 2.91786 2.08914 2.88830 2.09620 2.08628 2.08301 2.58029 2.06632 2.06745 2.91951 2.09139 2.08617 2.91403 2.09332 2.08399 2.08651 2.08914 2.08996 2.08586 2.09071 2.08829 2.13833 2.04264 2.10019 2.15258 2.06286 2.06760 1.76914 1.83739 1.97341 1.74925 2.04163 2.05580 1.71703 1.89781 1.99284 1.74809 2.03047 2.03766 1.78961 1.98663 1.92811 1.96895 1.91244 1.87732 1.79354 2.10341 1.87381 1.95731 1.89024 1.83733 1.63693 1.97202 1.96725 1.99003 1.96171 1.92238 1.87726 2.18043 2.22147 1.87034 2.19440 2.21659 2.16393 2.14557 1.97358 2.13011 2.09539 2.05711 1.96927 1.89686 1.86735 1.92125 1.91855 1.88817 1.96039 1.90741 1.85277 1.92452 1.93494 1.88087 1.92595 1.94138 1.92663 1.89256 1.88883 1.88707 1.93230 1.94954 1.92099 1.88989 1.88992 1.87933 0.01505 3.14143 3.08842 -0.06838 1.76260 -2.38460 -0.34952 -1.30858 0.82740 2.86248 0.01245 -3.09281 -3.11080 0.06713 2.07713 -2.06435 -0.04025 -1.08286 1.05885 3.08295 0.55815 -1.57407 2.59502 -1.25767 2.89329 0.77920 2.75815 0.62593 -1.48816 -1.00201 1.05949 -3.03030 0.88325 2.94475 -1.14505 3.12711 -1.09458 1.09881 1.24063 -1.81053 -0.58990 2.64214 -2.82446 0.40757 -0.72891 -2.92110 1.26234 1.08241 -1.10979 3.07366 -2.89133 1.19966 -0.90007 1.05465 -0.99192 3.08759 -0.88039 -2.92696 1.15255 -3.09334 1.14327 -1.06040 -1.20844 1.87136 0.58119 -2.62219 2.78931 -0.41407 0.10665 2.39071 -1.87260 2.25082 -1.74830 0.27158 -1.94143 0.34264 2.36252 -0.03302 3.12360 -2.06295 1.09366 2.10916 -1.01740 2.96390 -0.21328 0.85005 -2.32713 -1.20165 1.90436 0.00407 -3.07471 3.05247 -0.02632 -1.06657 1.03471 3.12954 3.09437 -1.08753 1.00730 1.01615 3.11743 -1.07092 -1.05202 1.05564 -3.14088 3.09915 -1.07638 1.01029 1.01760 3.12526 -1.07126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.004859 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.619780e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 16 16 16 17 17 17 12 13 12 14 26 13 15 27 7 9 10 18 8 9 11 19 8 12 20 13 21 22 23 11 24 25 16 28 29 17 30 31 32 33 34 35 36 37 1.2734 1.2818 1.3786 1.471 1.0372 1.3745 1.4752 1.0212 1.5745 1.5607 1.533 1.0977 1.5822 1.565 1.539 1.103 1.5848 1.544 1.1055 1.5284 1.1093 1.104 1.1023 1.3654 1.0934 1.0941 1.5449 1.1067 1.104 1.542 1.1078 1.1028 1.1041 1.1055 1.106 1.1038 1.1064 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 13 13 15 7 7 7 9 9 10 8 8 8 9 9 11 5 5 5 8 8 12 6 6 6 7 7 13 5 5 5 6 6 22 5 5 11 6 6 10 1 1 3 2 2 4 3 3 3 16 16 28 4 4 4 17 17 30 14 14 14 32 32 33 15 15 15 35 35 36 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 26 26 15 27 27 9 10 18 10 18 18 9 11 19 11 19 19 8 12 20 12 20 20 7 13 21 13 21 21 6 22 23 22 23 23 11 24 24 10 25 25 3 7 7 4 8 8 16 28 29 28 29 29 17 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 122.519 117.035 120.3315 123.3392 118.191 118.4615 101.3654 105.2738 113.0645 100.2239 116.9778 117.7914 98.3778 108.7378 114.1789 100.1581 116.3384 116.7504 102.5375 113.8235 110.4676 112.8207 109.5748 107.5615 102.7619 120.5188 107.3573 112.1485 108.3019 105.2715 93.7896 112.9895 112.7148 114.0209 112.398 110.143 107.5588 124.9286 127.282 107.1628 125.7287 127.0024 123.9841 122.9289 113.0809 122.0466 120.056 117.8646 112.831 108.6824 106.9899 110.0783 109.9265 108.184 112.322 109.2911 106.1551 110.264 110.8677 107.7617 110.3502 111.2334 110.3865 108.4354 108.2224 108.1204 110.716 111.7007 110.0635 108.2817 108.2846 107.676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 14 14 26 26 12 12 12 26 26 26 15 15 27 27 13 13 13 27 27 27 9 9 9 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 9 9 18 18 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 9 9 19 19 5 5 5 12 12 12 20 20 20 5 5 8 8 20 20 6 6 7 7 21 21 5 5 24 24 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 1 7 1 7 16 28 29 16 28 29 2 8 2 8 17 30 31 17 30 31 8 12 20 8 12 20 8 12 20 6 22 23 6 22 23 6 22 23 11 24 11 24 11 24 7 13 21 7 13 21 7 13 21 5 22 23 5 22 23 5 22 23 10 25 10 25 10 25 6 13 21 6 13 21 6 13 21 1 3 1 3 1 3 2 4 2 4 2 4 6 25 6 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 0.8514 179.9775 176.9697 -3.9042 101.0287 -136.5893 -19.9883 -74.9652 47.4167 164.0178 0.7082 -177.2113 -178.2271 3.8534 119.1038 -118.1863 -2.2172 -61.9636 60.7463 176.7154 31.974 -90.202 148.6761 -72.0639 165.7601 44.6382 158.0253 35.8493 -85.2726 -57.4082 60.708 -173.6212 50.6082 168.7244 -65.6048 179.1757 -62.7081 62.9627 71.0799 -103.7359 -33.8021 151.3821 -161.8359 23.3483 -41.7678 -167.3759 72.3199 62.0126 -63.5956 176.1002 -165.665 68.7269 -51.5773 60.4281 -56.8333 176.9068 -50.4426 -167.7039 66.0361 -177.2368 65.5019 -60.7581 -69.2406 107.2226 33.2972 -150.2397 159.8148 -23.722 6.1163 136.9874 -107.2806 128.9705 -100.1584 15.5736 -111.2237 19.6474 135.3794 -1.9251 178.9382 -118.2363 62.6271 120.8043 -58.3324 169.8381 -12.1993 48.7203 -133.3171 -68.8341 109.1285 0.2368 -176.1679 174.8945 -1.5102 -61.1032 59.2924 179.3161 177.3011 -62.3034 57.7203 58.2277 178.6232 -61.3531 -60.2836 60.4775 -179.9678 177.5571 -61.6819 57.8729 58.2982 179.0592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:16,17,14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,12.3,13.3,16.1,17.1/rA:37O1O1NNCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s14;s15;s5;s6;s7;s8;s9;s9;s10;s11;s3;s4;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950013 0.000000 2.327911 3.617388 0.000000 5.761005 2.327937 4.643328 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13241 0.85925 0.96689 0.84536 1.15136 1.23024 1.04006 0.26110 0.37540 0.37107 1.13242 0.85923 0.96687 0.84905 1.26769 1.09760 1.05471 0.41785 0.36633 0.22868 1.15911 0.83118 0.82151 0.69877 0.99027 0.96767 1.17503 0.16541 0.08792 0.46527 1.15911 0.83116 0.82167 0.70236 1.01288 1.12598 0.99243 0.15029 0.37901 0.18089 1.17430 0.81405 0.72753 0.60680 0.91997 0.85677 0.86326 0.16158 0.06917 0.04950 1.17431 0.81403 0.72705 0.58750 0.88875 0.84311 0.90490 0.09178 0.02111 0.19207 1.17424 0.81389 0.72137 0.64103 0.87359 0.87262 0.91479 0.04625 0.06750 0.18424 1.17427 0.81388 0.72172 0.64938 0.87683 0.88046 0.89572 0.09983 0.10026 0.16884 1.17433 0.81403 0.72932 0.64579 0.86508 0.92139 0.87466 0.12635 0.30486 0.11892 1.17443 0.81399 0.75575 0.50961 0.89962 0.78178 0.91692 0.00355 0.21099 0.15921 1.17441 0.81404 0.75357 0.49945 0.94442 0.78870 0.87303 0.14824 0.20411 0.03534 1.17447 0.81392 0.78822 0.22926 0.91349 0.86008 0.74194 0.05371 0.06333 0.16433 1.17447 0.81393 0.78789 0.22211 0.86790 0.79707 0.85061 0.07044 0.13477 0.03120 1.17427 0.81429 0.73672 0.59154 0.82778 0.88431 0.94750 0.07265 0.12948 0.18489 1.17427 0.81428 0.73663 0.59238 0.82806 0.90388 0.92759 0.10945 0.15241 0.12444 1.17421 0.81431 0.72902 0.67313 0.86845 0.91710 0.93950 0.16244 0.13730 0.25138 1.17420 0.81432 0.72892 0.67470 0.93369 0.92800 0.86435 0.19980 0.23424 0.11299 0.51831 0.19836 0.52474 0.22919 0.51044 0.16685 0.51709 0.19520 0.52055 0.23095 0.51705 0.22318 0.52067 0.23123 0.52084 0.23178 0.49785 0.17335 0.50094 0.19459 0.52231 0.26934 0.52155 0.26207 0.52183 0.26391 0.52149 0.26247 0.51147 0.24144 0.51196 0.24565 0.51734 0.28160 0.51124 0.23938 0.51213 0.24795 0.51697 0.27717 -3.1209 -1.9745 2.7740 4.6189 -104.1222 -98.7275 -98.9091 -5.5558 -7.6019 -3.7633 -3.5360 1.8588 1.6771 -5.5558 -7.6019 -3.7633 -60.3783 0.5511 3.9002 6.9115 -16.7897 9.5937 -1.9055 12.9008 -4.8113 6.4710 -3622.1653 -1858.4972 -439.6783 -37.0219 -58.2302 0.7288 -14.7603 -36.4160 -22.9828 -888.0669 -656.9735 -372.7786 -16.9548 -11.3238 -2.2917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:16,17,14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,12.3,13.3,16.1,17.1/rA:37O1O1NNCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s14;s15;s5;s6;s7;s8;s9;s9;s10;s11;s3;s4;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753977 0.000000 2.341998 2.931469 0.000000 5.963823 2.324226 4.798916 0.000000 2.896502 4.409520 3.838938 4.511229 0.000000 4.334229 3.861289 4.471640 2.990493 2.282081 0.000000 2.478590 2.982983 2.440034 3.707051 1.574545 2.474430 0.000000 3.589116 2.437557 3.053599 2.487773 2.464617 1.582166 1.584848 0.000000 3.447462 4.780578 4.395015 4.449444 1.560657 1.565049 2.425562 2.382054 0.000000 4.362023 4.622835 4.898114 4.154466 1.532973 2.339500 2.470002 2.926572 2.373806 0.000000 5.027725 4.318196 5.210770 3.227827 2.340375 1.539038 2.878831 2.536990 2.380677 1.365429 0.000000 1.273436 3.487152 1.378645 4.822660 2.612904 3.685920 1.544046 2.606533 3.260411 3.873239 4.366289 0.000000 4.704963 1.281838 3.425325 1.374481 3.716549 2.700991 2.583462 1.528420 3.846952 3.767667 3.207663 3.515305 0.000000 2.887189 4.102297 1.471023 6.112437 5.109162 5.813624 3.844382 4.428449 5.583868 6.287956 6.645785 2.499002 4.758412 0.000000 7.206382 2.869138 5.730214 1.475187 5.888980 4.455132 4.979779 3.883146 5.921576 5.419134 4.523691 5.996761 2.508806 6.932156 0.000000 3.752280 4.591468 2.512837 6.421659 5.928189 6.183420 4.705455 4.850519 6.021188 7.146354 7.277178 3.452145 5.168542 1.544932 7.201688 0.000000 8.214196 3.980113 6.726495 2.506393 6.989641 5.219908 6.130449 4.804012 6.728895 6.588167 5.518269 7.047877 3.588623 7.812090 1.542029 7.801770 0.000000 2.605184 5.212229 4.094231 5.563111 1.097666 3.335409 2.244608 3.439054 2.279206 2.263626 3.327950 2.758659 4.680246 5.178181 6.910632 6.113788 8.050016 0.000000 5.171547 4.336882 5.202443 3.061617 3.336530 1.103018 3.478396 2.269247 2.279874 3.321198 2.261298 4.546725 3.111513 6.468029 4.440581 6.608179 4.886070 4.346161 0.000000 3.164079 2.738038 2.676386 3.656392 2.217831 3.153045 1.105533 2.215397 3.356817 2.583208 3.109910 2.153226 2.592280 4.085196 4.725045 5.149488 6.054646 2.763677 4.165349 0.000000 3.439267 2.753737 2.850876 3.088715 3.099791 2.186519 2.201435 1.109260 2.665895 3.871531 3.481406 2.580349 2.111789 4.006978 4.389219 4.111349 5.054822 3.929221 2.530208 3.010354 0.000000 2.982762 4.909932 4.063200 4.889748 2.236148 2.252757 2.679638 2.603818 1.104012 3.382550 3.394455 2.987728 4.122380 5.054038 6.347445 5.298732 7.044541 2.697626 2.727002 3.759003 2.419543 0.000000 4.269973 5.808379 5.463807 5.211921 2.231421 2.231388 3.436688 3.403430 1.102285 2.672646 2.677911 4.268418 4.798039 6.612754 6.668766 7.029919 7.410385 2.694066 2.674768 4.276785 3.696224 1.808870 0.000000 4.975238 5.256361 5.539402 4.855095 2.337757 3.409964 3.222116 3.891300 3.393267 1.093450 2.206535 4.543124 4.531520 6.900471 5.965746 7.907063 7.233774 2.698413 4.353286 3.027428 4.878021 4.382357 3.546946 0.000000 6.093779 4.739349 6.089178 3.199062 3.410239 2.352035 3.842813 3.322223 3.399885 2.204423 1.094050 5.361488 3.603422 7.545511 4.270952 8.152033 5.197612 4.357773 2.703610 3.895438 4.271244 4.399761 3.544830 2.686327 0.000000 3.237341 1.954721 1.037242 4.019932 4.063080 4.310610 2.506342 2.757893 4.595831 4.850882 4.977552 2.067969 2.675740 2.186516 4.805872 2.982941 5.823840 4.531888 4.979007 2.506306 2.692705 4.416471 5.692001 5.488927 5.724610 0.000000 6.181638 3.222179 5.367826 1.021238 4.365270 2.524186 3.907637 2.611612 4.080995 3.852447 2.690883 5.157463 2.063577 6.722713 2.157549 7.001278 2.850789 5.457547 2.389351 4.009427 3.248890 4.634782 4.674869 4.600132 2.506571 4.716257 0.000000 3.781023 4.256316 2.105162 6.465333 5.832393 6.562527 4.476241 5.091797 6.462860 6.874289 7.258474 3.287707 5.144628 1.106719 7.094560 2.187604 8.023593 5.901320 7.245092 4.461793 4.794585 6.034632 7.510544 7.382228 8.089395 2.479882 7.188829 0.000000 2.453336 4.968628 2.081264 6.861843 5.088381 6.142406 4.074687 4.920036 5.633509 6.391718 6.925868 2.565954 5.490988 1.103952 7.793252 2.183590 8.727760 4.926499 6.866764 4.382907 4.536293 5.057886 6.576116 6.944547 7.900074 3.017260 7.380931 1.790556 0.000000 7.780158 3.600196 6.424219 2.117315 6.169052 4.861044 5.418932 4.490365 6.333115 5.440048 4.573934 6.584487 3.207497 7.691336 1.107752 8.107065 2.188200 7.171990 4.912477 5.018583 5.174040 6.911313 6.984674 5.812795 4.108631 5.516124 2.529948 7.809015 8.498804 0.000000 7.039166 2.364444 5.291646 2.073076 6.096608 4.963111 4.961837 4.059325 6.301883 5.785882 5.093575 5.781033 2.539356 6.381327 1.102801 6.692717 2.192153 7.041667 5.098157 4.587033 4.492677 6.633140 7.160930 6.290799 4.996785 4.292628 2.995672 6.398037 7.303581 1.785671 0.000000 3.433101 4.881286 2.793160 6.404819 5.581062 5.748181 4.559507 4.606408 5.442064 6.885147 6.970308 3.334304 5.194047 2.189143 7.341579 1.104134 7.867903 5.761766 6.094629 5.218728 3.731124 4.590755 6.380767 7.727096 7.887049 3.372109 6.840702 3.103653 2.516164 8.263433 6.987832 0.000000 4.471183 4.107866 2.793540 5.921695 6.237737 6.145083 4.890746 4.739506 6.256575 7.302314 7.257289 3.898079 4.773710 2.201396 6.540423 1.105526 7.017262 6.595301 6.460945 5.260041 3.984056 5.608988 7.300929 8.095229 8.030404 2.871204 6.575166 2.559976 3.109186 7.501669 5.985223 1.792575 0.000000 4.502539 5.597976 3.461003 7.495023 6.909115 7.267902 5.728410 5.951452 7.026480 8.170950 8.357750 4.384804 6.248183 2.190978 8.212608 1.105963 8.775108 6.995133 7.686428 6.133965 5.205655 6.254575 8.004729 8.897295 9.245929 3.964863 8.095725 2.518124 2.537697 9.124065 7.644727 1.790524 1.790497 0.000000 7.931025 3.848438 6.374589 2.783031 7.038979 5.243408 6.079251 4.680926 6.660637 6.871969 5.832317 6.798161 3.559723 7.329824 2.190975 7.127959 1.103789 8.077080 4.847692 6.137666 4.687488 6.803443 7.403947 7.627144 5.689607 5.508657 3.197808 7.578966 8.279394 3.107114 2.533117 7.169976 6.283027 8.061059 0.000000 8.573162 4.708171 7.330046 2.800644 7.076004 5.110297 6.438451 5.033073 6.653617 6.560882 5.356376 7.474832 4.049582 8.484187 2.205339 8.455107 1.106357 8.166313 4.606288 6.456192 5.313733 7.036727 7.193671 7.221089 4.901940 6.499970 2.735744 8.798965 9.337506 2.564044 3.119430 8.396131 7.729218 9.462342 1.791235 0.000000 9.141187 4.677339 7.512635 3.454020 7.964910 6.279755 7.051150 5.806337 7.790881 7.503641 6.473570 7.939256 4.488308 8.536897 2.183631 8.531556 1.105076 9.010313 5.977877 6.866677 6.072312 8.118965 8.478204 8.067122 6.079383 6.555724 3.858464 8.634300 9.497238 2.514401 2.543475 8.692902 7.682540 9.454884 1.790229 1.785405 0.000000 0.5581748 0.3555675 0.2414801 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= 209 209 209 209 209 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9298 LenP2D= 30198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.59D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.845750896693 -765.746890428461 0.098860468232 -766.135797305529 -0.388906877068 -766.152348660226 -0.016551354697 -766.270226390405 -0.117877730179 -766.278130400438 -0.007904010033 -766.278848403339 -0.000718002901 -766.278969914969 -0.000121511630 -766.278977997342 -0.000008082373 -766.279473971583 -0.000495974241 -766.279473628360 0.000000343223 -766.279474519374 -0.000000891014 -766.279474713884 -0.000000194510 -766.279474764879 -0.000000050994 -766.279474768513 -0.000000003635 -766.279474768696 -0.000000000182 -766.279474768717 -0.000000000021 -766.279474768688 0.000000000029 -766.279474769 18 7.639283167768e+02 -4.389242191210e+03 1.558240454943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22786607e+00 -7.76841654e-01 1.09137176e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037911578 0.036981837 0.009320566 0.009870868 -0.016493495 -0.051211143 -0.001939074 0.010232083 0.000397813 0.010817304 0.000838474 -0.006313163 0.009023181 0.017674597 -0.005133975 -0.006698710 0.016080816 0.013885046 -0.002251670 0.009675029 -0.001079619 0.005351263 0.001418371 -0.004602560 0.013312767 0.002022033 0.015697834 0.004740970 0.002541904 -0.014196439 -0.020766152 -0.002939055 0.003516629 -0.037246740 -0.024609192 -0.011767782 -0.000119363 0.017798847 0.046830624 0.001336710 -0.000950173 0.000309306 -0.002252578 -0.001399953 -0.000297151 0.026606157 -0.018792863 0.006397115 -0.027533312 -0.017055819 -0.006698748 0.006764459 -0.005550679 -0.003263360 -0.004764803 -0.004245842 0.006477250 -0.010118783 -0.004789154 -0.000943763 0.004677096 -0.000521879 0.004974365 0.006009410 -0.003022136 0.002513388 -0.001354248 0.002679198 -0.000500697 0.000417191 0.003344711 -0.010072651 -0.010822133 0.000275953 0.000260605 -0.006858077 0.001976184 -0.003758920 0.003706095 0.004229603 0.002356555 0.002742441 -0.008555608 0.007573380 0.005529450 -0.008180603 -0.005312722 -0.005303314 -0.009154322 0.004457129 -0.011036502 0.001899030 0.000391433 -0.002031539 0.004394981 0.001895903 -0.000825216 0.004417924 -0.002583615 0.005564061 -0.010400561 0.001386359 0.004996898 -0.000398557 -0.001083539 0.002773213 0.003160497 -0.002614339 -0.010228897 -0.004582180 0.002792885 0.051211143 0.012306966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.342769594439 -766.342789037871 -0.000019443432 -766.342788912500 0.000000125371 -766.342789069866 -0.000000157366 -766.342789081266 -0.000000011401 -766.342789082810 -0.000000001544 -766.342789083057 -0.000000000247 -766.342789083054 0.000000000003 -766.342789083040 0.000000000014 -766.342789083 9 7.625070158249e+02 -4.315660350824e+03 1.522058919997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742480 -18.713175 -14.039129 -13.997640 -10.009932 -9.979525 -9.943691 -9.925986 -9.922806 -9.917405 -9.912191 -9.905480 -9.905438 -9.903515 -9.902676 -9.896236 -9.878105 -0.953092 -0.922670 -0.854721 -0.820358 -0.810940 -0.710103 -0.694904 -0.670440 -0.656725 -0.637383 -0.594586 -0.572649 -0.552199 -0.537335 -0.512132 -0.498664 -0.480307 -0.475395 -0.462007 -0.440176 -0.435499 -0.411147 -0.405915 -0.386501 -0.382470 -0.375361 -0.370321 -0.363981 -0.351756 -0.343337 -0.340693 -0.334959 -0.329059 -0.327944 -0.319698 -0.317736 -0.308652 -0.300401 -0.296479 -0.291596 -0.286463 -0.276369 -0.229337 -0.219918 -0.212911 -0.195186 -0.183129 -0.034289 -0.031895 -0.005493 0.046064 0.079362 0.085915 0.093378 0.094559 0.102276 0.110791 0.114736 0.117515 0.120809 0.125624 0.136418 0.137113 0.144518 0.149568 0.155845 0.161849 0.163814 0.166250 0.171692 0.173893 0.177422 0.183317 0.187599 0.189828 0.199112 0.201998 0.210984 0.214056 0.217289 0.226866 0.232761 0.242549 0.251682 0.253629 0.265249 0.268734 0.271965 0.278508 0.287585 0.290852 0.291742 0.305563 0.312018 0.315839 0.326031 0.330641 0.342523 0.347537 0.355970 0.366471 0.371474 0.383242 0.396492 0.401177 0.407539 0.418374 0.425229 0.426946 0.436818 0.445220 0.456701 0.475636 0.483189 0.489199 0.498964 0.509133 0.527532 0.532860 0.537759 0.544743 0.550470 0.564066 0.597189 0.625399 0.631312 0.656892 0.666003 0.677377 0.685639 0.719766 0.739493 0.751707 0.796941 0.810446 0.843900 0.859235 0.873158 0.890119 0.892015 0.921609 0.931451 0.940931 0.949987 0.955258 0.966657 0.988811 1.011792 1.023298 1.034191 1.039749 1.058464 1.065150 1.073717 1.080983 1.089485 1.094385 1.110525 1.127795 1.143811 1.150949 1.184073 1.203142 1.219604 1.242820 1.253780 1.291295 1.320527 1.340317 1.359974 1.403609 1.444652 1.470128 1.523467 1.709909 1.723234 22.389760 22.479473 22.503559 22.521257 22.535650 22.592517 22.611932 22.614425 22.635131 22.654906 22.674867 22.692362 22.704431 31.477780 31.528784 41.557216 41.581310 29.117806 29.117862 22.045384 22.045047 15.957025 15.957331 15.959215 15.956666 15.958415 15.959471 15.956417 15.957789 15.955915 15.955999 15.957319 15.956508 15.957433 2.420481 2.453043 2.114470 2.056580 1.368411 1.513272 1.477309 1.517193 1.491853 1.499857 1.544238 1.502677 1.534293 1.492555 1.411078 1.508922 1.260572 1.085001 1.162052 1.221749 1.267351 1.145917 1.348961 1.227034 1.278465 1.370904 1.689554 1.327904 1.256416 1.199254 1.637555 1.357608 1.403163 1.592759 1.189349 1.183226 1.303984 1.490686 1.284221 1.369391 1.574130 1.433627 1.916722 1.949437 1.741523 1.984783 2.322378 1.824958 1.671980 2.115232 1.296884 1.384407 1.180728 1.183542 1.145019 1.271499 1.313723 1.238286 1.315466 1.159069 1.423532 1.339962 1.241790 1.126677 1.148992 1.220153 1.122707 1.325206 1.394778 1.383602 1.243077 1.168181 1.349475 1.322537 1.185611 1.316704 1.468595 1.494734 1.310075 1.502592 1.357274 1.592768 1.448657 1.401067 1.482696 1.348216 1.308999 1.336894 1.551410 1.586814 1.855304 1.543501 1.423869 1.627309 1.470799 1.475148 1.681557 1.899576 2.011512 1.552980 1.783850 2.088631 2.349332 1.980650 2.266453 1.988763 2.339539 2.238850 2.557926 2.404813 2.494741 2.280960 2.062596 2.521320 2.043155 1.960431 2.348021 2.590089 1.888895 2.527100 1.882843 2.137870 1.950040 1.911882 1.944516 2.180935 2.805848 2.194653 2.158415 2.226810 2.271834 2.370142 2.283088 2.618416 2.598739 2.707888 2.783164 2.912002 2.931177 2.947856 2.922729 2.837143 2.859974 2.930891 2.973885 2.855552 3.011929 2.857225 2.844192 2.826316 2.999007 2.668699 2.650716 2.866568 2.761475 2.648618 2.757894 2.768426 2.845243 2.821451 2.826838 2.933070 2.730827 2.816679 2.708005 2.723045 2.766764 2.984265 2.878869 2.908067 3.641336 3.341800 3.228954 3.249336 5.138171 5.133699 57.410291 57.398154 57.407891 57.406066 57.407505 57.412454 57.407242 57.392336 57.379923 57.394210 57.382018 57.391345 57.377814 80.073494 80.073163 105.843953 105.844551 7.625070158249D+02 PT9802.600S 2017-06-27T20:50:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.233137 -0.240430 -0.362115 -0.355773 -0.242928 -0.244600 -0.309514 -0.381184 -0.574728 -0.225840 -0.235304 0.197248 0.249589 -0.363430 -0.363395 -0.666838 -0.665217 0.283334 0.246071 0.322717 0.287710 0.248496 0.259770 0.248096 0.247383 0.328801 0.304475 0.208355 0.216376 0.214259 0.216048 0.247087 0.242391 0.201057 0.249380 0.239925 0.205867 0.00000 -9.97953 -9.94369 -9.92599 -9.92281 -9.91741 -9.91219 -9.90548 -9.90544 -9.90351 -9.90268 -9.89624 -9.87811 -0.95309 -0.92267 -0.85472 -0.82036 -0.81094 -0.71010 -0.69490 -0.67044 -0.65673 -0.63738 -0.59459 -0.57265 -0.55220 -0.53734 -0.51213 -0.49866 -0.48031 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-0.00052 -0.00865 -0.00168 1 O 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 N 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 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 1 O 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 N 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 1.13251 0.85922 0.97063 0.85736 1.12665 1.21135 1.04206 0.29544 0.39326 0.39090 1.13248 0.85927 0.96402 0.87186 1.24377 1.09205 1.05315 0.43249 0.32036 0.34937 1.15917 0.83112 0.82370 0.72296 0.99194 0.97072 1.14673 0.15907 0.10019 0.46282 1.15917 0.83114 0.82728 0.70630 0.97123 1.03232 1.10509 0.09085 0.25512 0.37832 1.17436 0.81407 0.72632 0.63044 0.90333 0.85508 0.85160 0.13657 0.10570 0.05132 1.17437 0.81408 0.72207 0.63485 0.86852 0.84396 0.89202 0.08018 0.05108 0.19905 1.17436 0.81393 0.72255 0.64430 0.86268 0.85202 0.89600 0.08961 0.06820 0.15819 1.17435 0.81397 0.72189 0.62681 0.87585 0.86256 0.87619 0.13678 0.06610 0.10166 1.17437 0.81407 0.72887 0.65926 0.86430 0.90729 0.86342 0.14714 0.26988 0.10769 1.17449 0.81404 0.75537 0.53407 0.88597 0.79528 0.88629 0.01437 0.19683 0.16693 1.17446 0.81412 0.75139 0.51725 0.92767 0.79663 0.85541 0.14417 0.18465 0.07449 1.17456 0.81403 0.78766 0.25633 0.89477 0.84718 0.73296 0.08391 0.06691 0.17572 1.17457 0.81394 0.79140 0.26584 0.85543 0.84699 0.76637 0.03621 0.10711 0.12728 1.17430 0.81434 0.73278 0.61698 0.82549 0.90561 0.90520 0.12215 0.12628 0.12170 1.17430 0.81432 0.73220 0.62210 0.87248 0.85866 0.90640 0.11296 0.13300 0.11348 1.17427 0.81438 0.72797 0.67179 0.91696 0.90611 0.87898 0.21314 0.19674 0.15831 1.17425 0.81439 0.72666 0.67729 0.91641 0.90644 0.88347 0.20504 0.19220 0.16132 0.51343 0.20350 0.51812 0.23042 0.51261 0.20431 0.51000 0.21383 0.51454 0.24326 0.51438 0.23233 0.51350 0.24189 0.51473 0.25002 0.47040 0.16514 0.49622 0.18112 0.51507 0.27411 0.50908 0.24400 0.51393 0.26726 0.50699 0.23151 0.50982 0.25815 0.51046 0.27882 0.50950 0.27935 0.50900 0.25690 0.51041 0.28490 0.50860 0.26775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.279369 -0.318804 -0.368413 -0.356851 -0.248789 -0.280174 -0.281831 -0.256161 -0.536308 -0.223632 -0.240246 0.165963 0.214852 -0.344827 -0.339908 -0.658652 -0.657475 0.283063 0.251451 0.283079 0.276176 0.242197 0.253289 0.244612 0.235251 0.364452 0.322664 0.210818 0.246918 0.218809 0.261492 0.232036 0.210729 0.211149 0.234098 0.204691 0.223649 0.00000 -2.13427479e+00 -4.31896090e-01 6.15797826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4248 -1.0978 1.5652 5.7518 -99.7610 -103.2620 -100.5146 -6.5509 -2.1848 -1.8234 1.4182 -2.0828 0.6646 -6.5509 -2.1848 -1.8234 -108.9499 -5.4907 8.5615 -10.1017 -49.8829 6.0209 -6.7800 7.7720 -3.2856 7.0714 -3474.5265 -2278.9118 -492.9329 -111.1092 176.1392 -7.0982 -50.7247 188.4550 -29.5350 -919.7026 -667.2553 -446.0627 18.4742 61.8667 -18.1720 0 -766.3427891 4.694E-9 8.232E-6 1.0543653,-1.5484974,0.4941321,-4.8704478,-1.6243541,-1.3556418 C01 [X(C13H20N2O2)] -2.1342748 -0.4318961 0.6157978 @ -0.000018008 -0.000012042 0.000001037 -0.000002618 -0.000007832 -0.000003385 -0.000009903 -0.000005635 -0.000013711 -0.000006430 0.000007825 0.000005075 0.000004035 -0.000025831 -0.000005014 0.000006560 -0.000025735 -0.000009498 -0.000003348 0.000034481 -0.000012943 -0.000004697 0.000014196 0.000028576 0.000001540 0.000006134 0.000008562 -0.000003598 -0.000001637 -0.000004831 -0.000004326 0.000004926 0.000002230 0.000030259 0.000016943 0.000014273 -0.000007465 -0.000002671 -0.000007127 0.000006252 0.000002437 -0.000000199 0.000006812 -0.000001750 -0.000016199 0.000003273 -0.000003187 -0.000003280 -0.000000976 -0.000007313 -0.000002173 -0.000001176 0.000004652 0.000002219 -0.000004870 0.000001629 -0.000001142 0.000002277 -0.000005348 0.000002638 -0.000001333 -0.000003738 -0.000002734 -0.000002172 -0.000002532 0.000000799 -0.000003296 -0.000002381 0.000000174 -0.000000670 0.000000488 0.000001002 -0.000000488 -0.000000064 -0.000000169 0.000003486 0.000001199 0.000004614 -0.000000922 0.000000129 0.000000792 -0.000000753 0.000003107 0.000005266 0.000000102 0.000002831 0.000007518 0.000006677 0.000002455 -0.000001228 0.000001889 -0.000001818 -0.000001465 -0.000000148 0.000002521 0.000003598 0.000000393 0.000001899 0.000002672 0.000000208 0.000002885 0.000003521 0.000002743 -0.000001016 -0.000004084 -0.000001040 0.000000221 -0.000002846 0.000001733 -0.000000427 -0.000002541 216.15129999999988 AuxInfo=1/0/N:16,17,14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,12.3,13.3,16.1,17.1/rA:37O1O1NNCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s14;s15;s5;s6;s7;s8;s9;s9;s10;s11;s3;s4;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000099857 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,12.3,13.3,16.1,17.1/rA:37O1O1NNCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s14;s15;s5;s6;s7;s8;s9;s9;s10;s11;s3;s4;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7405.inp" -scrdir="/scratch/" chk=000099857-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 000099857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000068 0.086216 0.028399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.575691e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1264.7516332140 210 488 210 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:16,17,14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,12.3,13.3,16.1,17.1/rA:37O1O1NNCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s14;s15;s5;s6;s7;s8;s9;s9;s10;s11;s3;s4;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.753977 0.000000 2.341998 2.931469 0.000000 5.963824 2.324226 4.798916 0.000000 2.896502 4.409520 3.838938 4.511229 0.000000 4.334229 3.861289 4.471640 2.990494 2.282080 0.000000 2.478590 2.982982 2.440034 3.707051 1.574546 2.474430 0.000000 3.589116 2.437556 3.053600 2.487773 2.464617 1.582166 1.584847 0.000000 3.447463 4.780578 4.395016 4.449445 1.560657 1.565048 2.425563 2.382055 0.000000 4.362023 4.622835 4.898114 4.154466 1.532974 2.339499 2.470002 2.926571 2.373806 0.000000 5.027725 4.318195 5.210770 3.227827 2.340374 1.539037 2.878831 2.536989 2.380676 1.365429 0.000000 1.273436 3.487152 1.378646 4.822661 2.612904 3.685919 1.544046 2.606533 3.260412 3.873239 4.366289 0.000000 4.704963 1.281838 3.425325 1.374481 3.716549 2.700992 2.583461 1.528420 3.846953 3.767667 3.207662 3.515306 0.000000 2.887189 4.102296 1.471022 6.112437 5.109163 5.813624 3.844382 4.428449 5.583869 6.287956 6.645784 2.499002 4.758412 0.000000 7.206382 2.869138 5.730214 1.475186 5.888980 4.455132 4.979779 3.883146 5.921576 5.419134 4.523691 5.996761 2.508806 6.932155 0.000000 3.752281 4.591468 2.512837 6.421660 5.928189 6.183420 4.705455 4.850519 6.021189 7.146354 7.277177 3.452145 5.168542 1.544933 7.201688 0.000000 8.214196 3.980113 6.726495 2.506393 6.989641 5.219908 6.130449 4.804012 6.728895 6.588167 5.518269 7.047877 3.588623 7.812090 1.542030 7.801770 0.000000 2.605184 5.212229 4.094232 5.563111 1.097666 3.335409 2.244608 3.439054 2.279207 2.263626 3.327950 2.758658 4.680246 5.178181 6.910632 6.113789 8.050016 0.000000 5.171547 4.336882 5.202444 3.061617 3.336531 1.103019 3.478396 2.269248 2.279875 3.321199 2.261298 4.546725 3.111513 6.468030 4.440581 6.608179 4.886070 4.346162 0.000000 3.164079 2.738038 2.676386 3.656392 2.217832 3.153045 1.105532 2.215397 3.356818 2.583208 3.109911 2.153226 2.592280 4.085195 4.725045 5.149487 6.054647 2.763678 4.165350 0.000000 3.439267 2.753737 2.850876 3.088716 3.099790 2.186519 2.201435 1.109261 2.665895 3.871531 3.481405 2.580349 2.111789 4.006978 4.389219 4.111349 5.054822 3.929221 2.530208 3.010354 0.000000 2.982762 4.909931 4.063200 4.889748 2.236147 2.252757 2.679638 2.603818 1.104012 3.382550 3.394454 2.987727 4.122380 5.054039 6.347444 5.298732 7.044540 2.697625 2.727002 3.759002 2.419543 0.000000 4.269973 5.808379 5.463807 5.211922 2.231421 2.231388 3.436688 3.403430 1.102284 2.672646 2.677911 4.268417 4.798039 6.612753 6.668766 7.029919 7.410385 2.694065 2.674769 4.276785 3.696223 1.808870 0.000000 4.975238 5.256361 5.539403 4.855095 2.337757 3.409964 3.222116 3.891300 3.393267 1.093450 2.206536 4.543124 4.531520 6.900471 5.965746 7.907064 7.233775 2.698413 4.353286 3.027429 4.878021 4.382357 3.546946 0.000000 6.093779 4.739349 6.089178 3.199063 3.410239 2.352036 3.842813 3.322223 3.399885 2.204423 1.094051 5.361488 3.603422 7.545511 4.270953 8.152033 5.197612 4.357774 2.703611 3.895439 4.271245 4.399761 3.544831 2.686327 0.000000 3.237341 1.954721 1.037242 4.019932 4.063079 4.310609 2.506341 2.757893 4.595832 4.850882 4.977552 2.067969 2.675740 2.186516 4.805871 2.982941 5.823840 4.531888 4.979007 2.506306 2.692704 4.416470 5.692000 5.488927 5.724610 0.000000 6.181638 3.222179 5.367827 1.021238 4.365269 2.524187 3.907637 2.611611 4.080995 3.852447 2.690883 5.157464 2.063577 6.722713 2.157549 7.001278 2.850789 5.457547 2.389350 4.009427 3.248891 4.634782 4.674870 4.600132 2.506571 4.716258 0.000000 3.781023 4.256316 2.105162 6.465333 5.832393 6.562527 4.476241 5.091797 6.462861 6.874289 7.258474 3.287707 5.144628 1.106719 7.094559 2.187604 8.023593 5.901320 7.245092 4.461792 4.794585 6.034632 7.510544 7.382229 8.089395 2.479882 7.188829 0.000000 2.453336 4.968627 2.081264 6.861843 5.088381 6.142405 4.074687 4.920036 5.633510 6.391718 6.925868 2.565953 5.490987 1.103952 7.793251 2.183590 8.727760 4.926499 6.866764 4.382906 4.536292 5.057886 6.576116 6.944547 7.900074 3.017260 7.380931 1.790556 0.000000 7.780158 3.600196 6.424219 2.117315 6.169052 4.861044 5.418932 4.490365 6.333115 5.440047 4.573934 6.584487 3.207497 7.691335 1.107752 8.107065 2.188200 7.171990 4.912477 5.018583 5.174041 6.911313 6.984675 5.812795 4.108631 5.516124 2.529948 7.809014 8.498804 0.000000 7.039166 2.364444 5.291645 2.073075 6.096608 4.963110 4.961837 4.059325 6.301883 5.785882 5.093574 5.781033 2.539356 6.381327 1.102800 6.692717 2.192153 7.041667 5.098157 4.587032 4.492677 6.633139 7.160930 6.290799 4.996785 4.292628 2.995672 6.398037 7.303580 1.785670 0.000000 3.433102 4.881286 2.793160 6.404819 5.581063 5.748182 4.559507 4.606409 5.442065 6.885148 6.970308 3.334304 5.194048 2.189144 7.341579 1.104134 7.867903 5.761767 6.094629 5.218728 3.731125 4.590756 6.380768 7.727096 7.887049 3.372109 6.840703 3.103653 2.516164 8.263433 6.987832 0.000000 4.471184 4.107866 2.793540 5.921696 6.237737 6.145083 4.890747 4.739507 6.256576 7.302314 7.257289 3.898080 4.773710 2.201396 6.540423 1.105526 7.017261 6.595302 6.460945 5.260041 3.984056 5.608988 7.300930 8.095229 8.030405 2.871205 6.575166 2.559977 3.109186 7.501669 5.985223 1.792574 0.000000 4.502540 5.597976 3.461004 7.495024 6.909115 7.267902 5.728410 5.951453 7.026481 8.170951 8.357750 4.384805 6.248184 2.190978 8.212608 1.105963 8.775108 6.995134 7.686429 6.133965 5.205656 6.254575 8.004729 8.897295 9.245930 3.964863 8.095726 2.518125 2.537698 9.124066 7.644728 1.790524 1.790497 0.000000 7.931025 3.848438 6.374588 2.783030 7.038979 5.243408 6.079251 4.680926 6.660637 6.871969 5.832316 6.798161 3.559722 7.329823 2.190975 7.127959 1.103788 8.077080 4.847691 6.137665 4.687488 6.803443 7.403947 7.627144 5.689607 5.508657 3.197807 7.578965 8.279393 3.107113 2.533116 7.169975 6.283027 8.061059 0.000000 8.573162 4.708171 7.330046 2.800644 7.076004 5.110298 6.438451 5.033073 6.653618 6.560882 5.356376 7.474833 4.049583 8.484187 2.205340 8.455107 1.106357 8.166313 4.606288 6.456192 5.313734 7.036727 7.193672 7.221089 4.901940 6.499970 2.735744 8.798965 9.337506 2.564043 3.119430 8.396132 7.729218 9.462343 1.791235 0.000000 9.141187 4.677339 7.512635 3.454019 7.964910 6.279755 7.051150 5.806337 7.790881 7.503641 6.473570 7.939256 4.488308 8.536897 2.183631 8.531556 1.105076 9.010313 5.977877 6.866677 6.072312 8.118964 8.478204 8.067123 6.079384 6.555724 3.858464 8.634300 9.497237 2.514401 2.543475 8.692902 7.682540 9.454884 1.790229 1.785406 0.000000 C13H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:16,17,14,15,10,11,9,5,6,7,8,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:5.3,6.3,12.3,13.3,16.1,17.1/rA:37O1O1NNCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5s6;s5;s6s10;s1s3s7;s2s4s8;s3;s4;s14;s15;s5;s6;s7;s8;s9;s9;s10;s11;s3;s4;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5581747 0.3555675 0.2414801 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9298 LenP2D= 30198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.59D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 205 206 206 207 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.946515145520 -765.821878834768 0.124636310752 -766.183655595480 -0.361776760713 -766.202438295517 -0.018782700036 -766.330837109598 -0.128398814081 -766.341728007509 -0.010890897911 -766.342356522603 -0.000628515094 -766.342581720272 -0.000225197668 -766.342599993053 -0.000018272782 -766.342703551771 -0.000103558718 -766.342702189193 0.000001362579 -766.342704165392 -0.000001976199 -766.342704160173 0.000000005219 -766.342704220525 -0.000000060352 -766.342704226534 -0.000000006009 -766.342704226581 -0.000000000047 -766.342704226632 -0.000000000051 -766.342704226642 -0.000000000010 -766.342704227 18 7.625073419789e+02 -4.315660819706e+03 1.522059140286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140775. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.22D+02 6.72D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.00D+02 2.38D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 1.97D-01 3.24D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 6.08D-05 6.71D-04. 61 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 4.87D-09 8.17D-06. 3 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 4.46D-13 7.82D-08. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 3.29D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.711 -1.541 160.682 -2.828 0.143 118.992 298.969 5.677 267.056 -16.366 11.320 212.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2716.700S 2017-06-27T21:02:33.000+02:00 -18.74248 -18.71317 -14.03913 -13.99763 -10.00994 -9.97952 -9.94370 -9.92598 -9.92280 -9.91740 -9.91219 -9.90548 -9.90543 -9.90350 -9.90269 -9.89624 -9.87810 -0.95309 -0.92267 -0.85472 -0.82035 -0.81092 -0.71010 -0.69490 -0.67044 -0.65673 -0.63738 -0.59459 -0.57265 -0.55220 -0.53733 -0.51213 -0.49866 -0.48031 -0.47538 -0.46201 -0.44018 -0.43550 -0.41115 -0.40591 -0.38650 -0.38247 -0.37536 -0.37032 -0.36398 -0.35175 -0.34334 -0.34069 -0.33496 -0.32906 -0.32794 -0.31970 -0.31773 -0.30865 -0.30040 -0.29648 -0.29159 -0.28646 -0.27637 -0.22934 -0.21991 -0.21290 -0.19518 -0.18313 -0.03429 -0.03190 -0.00549 0.04606 0.07938 0.08592 0.09338 0.09456 0.10229 0.11080 0.11475 0.11752 0.12081 0.12562 0.13643 0.13710 0.14452 0.14957 0.15584 0.16185 0.16382 0.16625 0.17169 0.17390 0.17744 0.18334 0.18760 0.18983 0.19911 0.20200 0.21099 0.21406 0.21729 0.22688 0.23277 0.24255 0.25170 0.25364 0.26525 0.26876 0.27199 0.27850 0.28760 0.29088 0.29175 0.30558 0.31202 0.31586 0.32603 0.33063 0.34250 0.34754 0.35597 0.36646 0.37148 0.38324 0.39651 0.40119 0.40754 0.41837 0.42524 0.42696 0.43683 0.44523 0.45669 0.47562 0.48324 0.48922 0.49897 0.50913 0.52754 0.53286 0.53777 0.54484 0.55050 0.56409 0.59721 0.62539 0.63130 0.65690 0.66602 0.67738 0.68566 0.71977 0.73950 0.75173 0.79694 0.81043 0.84388 0.85925 0.87315 0.89011 0.89203 0.92161 0.93145 0.94094 0.94997 0.95527 0.96668 0.98883 1.01180 1.02330 1.03420 1.03975 1.05847 1.06514 1.07373 1.08100 1.08949 1.09439 1.11052 1.12779 1.14382 1.15094 1.18409 1.20315 1.21960 1.24282 1.25378 1.29129 1.32053 1.34033 1.35999 1.40363 1.44467 1.47014 1.52348 1.70991 1.72327 22.38976 22.47948 22.50356 22.52126 22.53566 22.59252 22.61193 22.61442 22.63514 22.65491 22.67487 22.69237 22.70444 31.47778 31.52879 41.55722 41.58132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.279472 -0.318856 -0.368515 -0.356837 -0.248768 -0.280039 -0.281922 -0.255779 -0.536625 -0.223632 -0.240397 0.166229 0.214717 -0.344822 -0.339878 -0.658506 -0.657487 0.283095 0.251430 0.283085 0.276176 0.242248 0.253338 0.244580 0.235299 0.364468 0.322669 0.210818 0.246874 0.218801 0.261460 0.231991 0.210689 0.211124 0.234101 0.204695 0.223648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.279472 -0.318856 -0.004047 -0.034168 0.034327 -0.028609 0.001163 0.020398 -0.041039 0.020947 -0.005098 0.166229 0.214717 0.112870 0.140383 -0.004701 0.004957 0.00000 -2.21458090e+00 -2.83281034e-01 3.69095601e-01 1.80710939e+02 -1.54073264e+00 1.60682002e+02 -2.82764907e+00 1.42587168e-01 1.18991954e+02 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