Gaussian 09 GINC-KIMIK2133 CBGUSER 000092396 EM64L-G09RevD.01 20-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 261.62559999999985 0 1 AuxInfo=1/0/N:17,18,15,16,12,19,14,8,7,11,10,13,9,1,4,3,5,6,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,15.2,16.2,17.2,18.2/rA:31ClNN2N2N2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s2s5;;;s2s7;s3s7;s4s8s10;s7s8;s5s8s9;s2;s14;s14;s15;s16;s1s17s18;s7;s8;s9;s10;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25012.inp" -scrdir="/scratch/" chk=000092396.chk nprocshared=8 mem=31GB #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 000092396 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 35 14 14 14 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 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 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 1 2 2 2 3 3 4 5 5 7 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 6 9 14 4 10 11 6 13 9 10 12 20 11 12 13 21 13 22 11 23 24 25 26 27 15 16 17 28 18 29 19 30 19 31 1.7209 1.363 1.442 1.3701 1.2676 1.4532 1.4532 1.2588 1.4684 1.551 1.5432 1.5323 1.0918 1.5417 1.5314 1.5458 1.0919 1.5266 1.0963 1.5047 1.0936 1.0936 1.0937 1.0941 1.0949 1.4155 1.4156 1.395 1.0871 1.3949 1.088 1.3949 1.0869 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 4 3 6 2 9 9 9 10 10 12 11 11 11 12 12 13 2 2 2 7 7 13 3 3 3 7 7 11 4 4 4 8 8 10 7 7 7 8 8 25 5 5 5 8 8 9 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 14 14 10 11 13 5 10 12 20 12 20 20 12 13 21 13 21 21 7 13 22 13 22 22 7 11 23 11 23 23 8 10 24 10 24 24 8 25 26 25 26 26 8 9 27 9 27 27 15 16 16 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 113.5353 121.1549 124.1531 94.6725 94.6847 112.658 109.415 105.2772 102.9801 115.0754 103.2782 113.9531 114.8815 103.4181 105.6168 114.2905 102.2567 115.0514 114.7744 114.5572 100.2672 113.493 102.304 113.8587 110.7878 115.9337 85.3237 113.5091 103.2915 117.0868 117.2096 115.8581 85.3188 113.5595 103.3188 117.1136 117.1685 92.5828 114.0656 113.7617 114.2352 113.7648 108.0209 111.7425 104.0472 110.8311 103.3668 113.1599 113.139 121.3989 121.4449 117.1562 121.4218 121.2971 117.2806 121.431 120.7001 117.868 119.9914 119.2297 120.7789 119.9886 119.22 120.7913 119.9977 119.9913 120.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 9 14 6 6 6 14 14 14 6 6 9 9 10 4 4 4 3 3 3 13 6 6 6 10 10 10 12 12 12 20 20 20 9 9 9 12 12 12 20 20 20 9 9 9 10 10 10 20 20 20 12 12 12 13 13 13 21 21 21 11 11 11 13 13 13 21 21 21 11 11 11 12 12 12 21 21 21 2 2 2 7 7 7 22 22 22 3 3 3 7 7 7 23 23 23 2 2 16 16 2 2 15 15 14 14 28 28 14 14 29 29 15 15 30 30 16 16 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 9 9 9 9 9 9 14 14 14 14 4 10 10 10 11 11 11 6 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 5 7 13 22 7 13 22 15 16 15 16 11 7 11 23 8 10 24 2 8 9 27 2 13 22 2 13 22 2 13 22 3 11 23 3 11 23 3 11 23 8 25 26 8 25 26 8 25 26 4 10 24 4 10 24 4 10 24 7 25 26 7 25 26 7 25 26 5 9 27 5 9 27 5 9 27 5 8 27 5 8 27 5 8 27 4 8 24 4 8 24 4 8 24 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 17 0.6903 168.8864 -107.6164 1.0994 119.2647 84.5962 -166.688 -48.5227 -166.894 13.0853 0.0073 179.9866 -0.1349 102.6469 0.1302 -117.5617 -102.4126 0.1302 117.7817 -2.3252 113.8214 2.9455 -118.9659 -179.7115 72.8169 -46.7643 72.3921 -35.0795 -154.6607 -53.3798 -160.8513 79.5674 -163.8203 -72.5752 57.8557 -56.1406 35.1045 165.5354 69.1607 160.4058 -69.1633 55.565 -62.4798 172.9918 -53.8386 -171.8835 63.5882 -178.538 63.4172 -61.1112 56.4163 -34.818 -165.2374 163.4719 72.2376 -58.1818 -69.4054 -160.6397 68.9409 53.7725 171.6741 -63.6517 -55.8025 62.0991 -173.2267 179.1056 -62.9928 61.6814 177.3807 -71.313 51.4358 -74.7229 36.5833 159.3321 50.5514 161.8577 -75.3935 -2.2019 -119.0702 118.1672 115.9495 -0.9188 -123.6814 -122.3407 120.791 -1.9716 -0.1136 115.3739 -114.2398 -115.6793 -0.1918 130.1946 113.9638 -130.5487 -0.1623 -179.9957 -0.2499 0.0242 179.77 179.9791 0.3458 -0.0408 -179.6741 0.0051 179.9305 -179.7505 0.1749 0.0281 -179.9019 179.6714 -0.2587 179.9781 -0.019 0.0539 -179.9433 -179.9945 0.0027 -0.0655 179.9316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 51794 LenC2= 8992 LenP2D= 30023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00578 0.00873 0.01122 0.01552 0.01843 0.01924 0.01976 0.02007 0.02034 0.02100 0.02146 0.02155 0.02156 0.02156 0.02164 0.02397 0.02551 0.02913 0.03144 0.03492 0.03956 0.04151 0.04288 0.04377 0.04780 0.05500 0.05705 0.05766 0.06210 0.06543 0.06675 0.06904 0.07405 0.07868 0.08202 0.09234 0.09389 0.10433 0.11630 0.11987 0.15858 0.15998 0.16000 0.16010 0.17571 0.18701 0.21384 0.22011 0.22658 0.22861 0.23519 0.24272 0.24836 0.24999 0.25143 0.25821 0.26076 0.27993 0.28568 0.29070 0.33346 0.33895 0.34133 0.34241 0.34361 0.34389 0.34402 0.34578 0.34605 0.34671 0.34787 0.35061 0.35167 0.35169 0.35374 0.37689 0.40451 0.41275 0.42577 0.44233 0.45995 0.46240 0.46536 0.46975 0.51344 0.63651 0.73563 RFO step: Lambda=-1.18559075D-06. 1 2 0.00063069 0.00000067 0.00000118 0.00000102 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.44576 2.67713 2.80036 2.67081 2.49981 2.91263 2.91419 2.45003 2.87660 2.96526 2.93137 2.94426 2.07813 2.93064 2.94272 2.95136 2.07621 2.98342 2.08821 2.99261 2.08129 2.08003 2.08099 2.07838 2.08435 2.68500 2.68882 2.66727 2.06731 2.65938 2.06392 2.65740 2.06676 2.66480 2.06678 1.95886 2.10395 2.21834 1.65529 1.65565 1.92303 1.95226 1.80860 1.77156 2.00658 1.79724 2.00747 2.03905 1.79573 1.81634 2.01676 1.76873 2.04903 1.98417 1.99949 1.75186 1.92953 1.80100 1.96834 2.00126 1.99749 1.48679 1.97532 1.80592 2.01618 2.11885 2.00157 1.48545 1.97473 1.80665 2.01195 2.12175 1.66816 1.96968 1.97838 1.96899 1.98091 1.89261 1.95294 1.83845 1.87714 1.81034 1.96621 2.01609 2.09653 2.10065 2.08599 2.10026 2.10877 2.07415 2.09590 2.08418 2.10309 2.08059 2.09882 2.10378 2.08596 2.09691 2.10032 2.08338 2.08214 2.11767 -0.01680 3.06098 -1.89304 0.02331 2.14295 1.31746 -3.04938 -0.92973 -3.06793 0.06821 -0.00041 3.13573 0.00075 1.79037 -0.00073 -2.13334 -1.79211 -0.00073 2.13437 0.00081 1.96947 0.01389 -2.14548 -3.13028 1.26643 -0.90268 1.29302 -0.59346 -2.76257 -0.92481 -2.81129 1.30278 -2.84955 -1.26463 1.09288 -1.00908 0.57584 2.93335 1.22873 2.81366 -1.11202 0.95462 -1.09863 3.02439 -0.91415 -2.96740 1.15562 -3.13206 1.09787 -1.06229 1.00116 -0.58360 -2.94233 2.84047 1.25571 -1.10302 -1.25463 -2.83939 1.08507 0.91673 2.97054 -1.15102 -0.95899 1.09482 -3.02674 -3.13075 -1.07694 1.08468 3.05710 -1.25297 0.93951 -1.36652 0.60660 2.79909 0.84843 2.82155 -1.26915 -0.02137 -2.07582 2.04709 2.04660 -0.00785 -2.16812 -2.08919 2.13954 -0.02073 0.00063 1.99440 -1.99308 -1.98924 0.00453 2.30024 1.99535 -2.29407 0.00164 3.13198 -0.00409 -0.00420 -3.14027 -3.13480 0.00144 0.00136 3.13761 0.00431 -3.13839 3.14049 -0.00220 0.00130 3.14158 -3.13489 0.00539 3.14013 -0.00162 -0.00035 3.14108 3.14025 -0.00118 -0.00002 -3.14146 -0.00002 -0.00018 0.00000 -0.00002 -0.00008 -0.00017 -0.00014 -0.00002 0.00012 0.00010 0.00007 0.00011 -0.00003 0.00003 0.00012 0.00007 -0.00002 0.00009 0.00003 0.00004 0.00005 0.00008 0.00006 0.00008 0.00001 0.00005 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00005 0.00005 0.00006 0.00004 -0.00013 0.00011 0.00002 0.00004 0.00001 -0.00024 0.00031 -0.00003 0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00006 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00006 0.00002 0.00003 -0.00003 0.00006 0.00001 -0.00007 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00003 0.00005 -0.00008 -0.00010 -0.00005 0.00005 0.00004 0.00006 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00004 -0.00002 -0.00004 0.00000 -0.00003 -0.00004 -0.00003 0.00011 -0.00003 -0.00008 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 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0.00068 -0.00014 0.00017 0.00067 -0.00005 0.00026 0.00076 -0.00102 -0.00073 -0.00163 -0.00070 -0.00042 -0.00132 -0.00118 -0.00090 -0.00180 0.00070 0.00063 0.00044 0.00032 0.00025 0.00006 0.00061 0.00054 0.00035 -0.00053 -0.00027 0.00005 0.00031 0.00040 0.00050 -0.00018 -0.00008 0.00008 0.00011 -0.00018 -0.00015 0.00018 -0.00013 0.00008 -0.00023 0.00013 -0.00008 0.00010 -0.00011 -0.00026 -0.00005 0.00006 0.00026 0.00018 -0.00049 -0.00005 -0.00023 -0.00032 -0.00043 -0.00033 -0.00017 0.00046 0.00037 0.00030 0.00020 -0.00007 0.00002 0.00017 0.00024 -0.00006 -0.00038 0.00006 -0.00003 0.00008 0.00014 0.00011 0.00015 0.00001 0.00008 0.00005 -0.00004 0.00005 0.00002 0.00003 0.00003 0.00006 0.00002 0.00005 -0.00029 0.00038 0.00012 0.00011 0.00001 -0.00064 0.00064 -0.00045 0.00020 0.00029 -0.00010 0.00015 -0.00015 -0.00003 -0.00005 -0.00002 -0.00002 -0.00005 0.00016 0.00032 0.00007 0.00002 -0.00015 -0.00033 0.00012 0.00042 -0.00007 -0.00010 0.00019 -0.00002 -0.00040 -0.00006 -0.00005 0.00037 -0.00011 0.00000 -0.00019 0.00000 0.00015 0.00007 -0.00004 0.00022 -0.00033 -0.00013 0.00016 -0.00069 0.00033 0.00048 -0.00013 0.00015 0.00003 -0.00018 0.00011 -0.00002 -0.00010 0.00011 0.00005 -0.00016 0.00002 -0.00008 0.00006 0.00000 -0.00011 0.00011 0.00001 0.00005 -0.00006 -0.00445 -0.00100 0.00262 0.00260 0.00278 -0.00112 -0.00114 -0.00095 -0.00181 -0.00239 0.00218 0.00160 0.00128 -0.00107 -0.00125 -0.00076 -0.00110 -0.00125 -0.00142 0.00410 -0.00190 -0.00231 -0.00186 0.00008 -0.00005 0.00009 0.00025 0.00013 0.00027 0.00012 0.00000 0.00014 -0.00063 -0.00051 -0.00091 -0.00058 -0.00047 -0.00087 -0.00076 -0.00064 -0.00104 -0.00022 -0.00022 0.00005 0.00022 0.00022 0.00050 0.00021 0.00021 0.00048 -0.00065 -0.00052 -0.00015 -0.00070 -0.00057 -0.00020 -0.00054 -0.00041 -0.00004 0.00029 0.00045 0.00014 0.00036 0.00052 0.00021 0.00021 0.00036 0.00005 -0.00036 -0.00006 0.00029 -0.00042 -0.00012 0.00023 -0.00041 -0.00010 0.00024 -0.00027 -0.00034 -0.00110 0.00004 -0.00002 -0.00078 -0.00040 -0.00046 -0.00123 0.00107 0.00100 0.00071 0.00065 0.00057 0.00029 0.00083 0.00076 0.00047 -0.00036 -0.00014 0.00022 0.00044 0.00028 0.00046 -0.00029 -0.00012 -0.00003 0.00005 -0.00025 -0.00016 0.00018 -0.00001 0.00000 -0.00019 0.00016 -0.00009 0.00007 -0.00017 -0.00023 0.00001 -0.00005 0.00020 3.44594 2.67664 2.80032 2.67058 2.49949 2.91221 2.91385 2.44985 2.87706 2.96563 2.93167 2.94446 2.07806 2.93066 2.94289 2.95160 2.07616 2.98304 2.08826 2.99258 2.08137 2.08018 2.08110 2.07853 2.08435 2.68508 2.68886 2.66723 2.06737 2.65940 2.06395 2.65743 2.06682 2.66482 2.06683 1.95858 2.10433 2.21845 1.65540 1.65567 1.92239 1.95291 1.80816 1.77176 2.00687 1.79714 2.00762 2.03890 1.79570 1.81629 2.01674 1.76871 2.04897 1.98433 1.99981 1.75193 1.92955 1.80085 1.96801 2.00138 1.99792 1.48672 1.97521 1.80611 2.01616 2.11844 2.00151 1.48540 1.97510 1.80654 2.01194 2.12156 1.66816 1.96983 1.97845 1.96895 1.98113 1.89228 1.95281 1.83860 1.87645 1.81067 1.96669 2.01596 2.09668 2.10068 2.08581 2.10037 2.10875 2.07405 2.09602 2.08423 2.10293 2.08060 2.09874 2.10384 2.08596 2.09680 2.10043 2.08339 2.08219 2.11761 -0.02125 3.05998 -1.89042 0.02590 2.14574 1.31634 -3.05052 -0.93068 -3.06973 0.06582 0.00178 3.13733 0.00204 1.78931 -0.00198 -2.13410 -1.79321 -0.00198 2.13295 0.00491 1.96758 0.01159 -2.14734 -3.13020 1.26638 -0.90259 1.29327 -0.59333 -2.76230 -0.92469 -2.81130 1.30292 -2.85018 -1.26514 1.09197 -1.00966 0.57537 2.93248 1.22798 2.81301 -1.11306 0.95440 -1.09885 3.02444 -0.91393 -2.96718 1.15612 -3.13185 1.09808 -1.06181 1.00051 -0.58412 -2.94247 2.83977 1.25514 -1.10321 -1.25517 -2.83980 1.08503 0.91702 2.97098 -1.15088 -0.95863 1.09533 -3.02653 -3.13054 -1.07658 1.08474 3.05673 -1.25303 0.93980 -1.36694 0.60648 2.79931 0.84802 2.82145 -1.26891 -0.02164 -2.07616 2.04599 2.04664 -0.00787 -2.16891 -2.08959 2.13908 -0.02196 0.00170 1.99539 -1.99237 -1.98858 0.00511 2.30052 1.99618 -2.29331 0.00210 3.13163 -0.00423 -0.00397 -3.13983 -3.13452 0.00190 0.00107 3.13749 0.00428 -3.13833 3.14025 -0.00236 0.00148 3.14157 -3.13489 0.00520 3.14029 -0.00171 -0.00028 3.14091 3.14002 -0.00117 -0.00007 -3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000049 0.003568 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.061710e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 5 5 7 7 7 7 8 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 6 9 14 4 10 11 6 13 9 10 12 20 11 12 13 21 13 22 11 23 24 25 26 27 15 16 17 28 18 29 19 30 19 31 1.8234 1.4167 1.4819 1.4133 1.3228 1.5413 1.5421 1.2965 1.5222 1.5691 1.5512 1.558 1.0997 1.5508 1.5572 1.5618 1.0987 1.5788 1.105 1.5836 1.1014 1.1007 1.1012 1.0998 1.103 1.4208 1.4229 1.4115 1.094 1.4073 1.0922 1.4062 1.0937 1.4102 1.0937 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 9 4 3 6 2 9 9 9 10 10 12 11 11 11 12 12 13 2 2 2 7 7 13 3 3 3 7 7 11 4 4 4 8 8 10 7 7 7 8 8 25 5 5 5 8 8 9 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 1 1 17 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 14 14 10 11 13 5 10 12 20 12 20 20 12 13 21 13 21 21 7 13 22 13 22 22 7 11 23 11 23 23 8 10 24 10 24 24 8 25 26 25 26 26 8 9 27 9 27 27 15 16 16 17 28 28 18 29 29 19 30 30 19 31 31 17 18 18 112.2345 120.5475 127.1014 94.8414 94.8619 110.1813 111.8564 103.6253 101.5029 114.9688 102.9744 115.0196 116.8289 102.8878 104.0687 115.5516 101.3406 117.4005 113.6848 114.5624 100.3741 110.5539 103.1896 112.7777 114.6635 114.448 85.1866 113.1773 103.4717 115.5184 121.4009 114.6814 85.1102 113.1437 103.5137 115.2761 121.5674 95.5785 112.8543 113.3527 112.8149 113.4976 108.4387 111.8951 105.3352 107.552 103.725 112.6557 115.5137 120.1226 120.3583 119.5184 120.3359 120.8235 118.8398 120.0864 119.4147 120.4981 119.2088 120.2535 120.5376 119.5166 120.144 120.3393 119.3689 119.2978 121.3333 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 9 14 6 6 6 14 14 14 6 6 9 9 10 4 4 4 3 3 3 13 6 6 6 10 10 10 12 12 12 20 20 20 9 9 9 12 12 12 20 20 20 9 9 9 10 10 10 20 20 20 12 12 12 13 13 13 21 21 21 11 11 11 13 13 13 21 21 21 11 11 11 12 12 12 21 21 21 2 2 2 7 7 7 22 22 22 3 3 3 7 7 7 23 23 23 2 2 16 16 2 2 15 15 14 14 28 28 14 14 29 29 15 15 30 30 16 16 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 9 9 9 9 9 9 14 14 14 14 4 10 10 10 11 11 11 6 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 5 7 13 22 7 13 22 15 16 15 16 11 7 11 23 8 10 24 2 8 9 27 2 13 22 2 13 22 2 13 22 3 11 23 3 11 23 3 11 23 8 25 26 8 25 26 8 25 26 4 10 24 4 10 24 4 10 24 7 25 26 7 25 26 7 25 26 5 9 27 5 9 27 5 9 27 5 8 27 5 8 27 5 8 27 4 8 24 4 8 24 4 8 24 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 -0.9627 175.3814 -108.4632 1.3353 122.7821 75.4849 -174.7166 -53.2698 -175.7793 3.9079 -0.0233 179.6639 0.0432 102.5808 -0.042 -122.2315 -102.6803 -0.042 122.2904 0.0462 112.8426 0.7961 -122.9267 -179.3517 72.5611 -51.72 74.0846 -34.0027 -158.2837 -52.988 -161.0752 74.6437 -163.2672 -72.4578 62.6176 -57.8161 32.9932 168.0687 70.4012 161.2106 -63.714 54.6959 -62.9468 173.2849 -52.3768 -170.0195 66.2122 -179.4539 62.9033 -60.865 57.3622 -33.438 -168.5828 162.7469 71.9467 -63.1981 -71.885 -162.6851 62.1701 52.5248 170.1992 -65.9487 -54.946 62.7284 -173.4195 -179.3787 -61.7043 62.1478 175.1588 -71.7897 53.8302 -78.2957 34.7559 160.3758 48.6113 161.6629 -72.7172 -1.2244 -118.9358 117.2897 117.2616 -0.4497 -124.2243 -119.7018 122.5868 -1.1877 0.0361 114.2704 -114.1952 -113.9748 0.2596 131.7939 114.3251 -131.4405 0.0938 179.4494 -0.2345 -0.2404 -179.9243 -179.6111 0.0825 0.078 179.7716 0.2469 -179.8164 179.9371 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0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.62559999999985 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97427 1.01001 1.08697 0.92271 1.78592 1.80059 1.80257 0.22808 0.22716 0.22749 0.71619 0.89975 0.91967 0.58059 0.89318 0.96170 1.15916 0.83080 0.83277 0.71272 1.00533 0.92804 1.17288 0.13982 0.08232 0.38200 1.16012 0.82982 0.92690 0.83975 0.86642 1.05690 0.87963 0.04404 0.21047 0.22488 1.16013 0.82983 0.92677 0.84265 1.09201 0.85864 0.85152 0.24341 0.04127 0.19461 1.15994 0.83002 0.90441 0.82015 0.89054 1.10480 0.87145 0.01417 0.26334 0.20387 1.16019 0.82973 0.93419 0.81802 1.01699 0.90954 0.87757 0.09011 0.12247 0.23332 1.17432 0.81400 0.72764 0.58077 0.87388 0.89108 0.86305 0.11197 0.12482 0.03188 1.17432 0.81404 0.73030 0.56938 0.87942 0.89550 0.85332 0.10679 0.12999 0.00208 1.17423 0.81405 0.72841 0.58382 0.82399 0.90141 0.91902 0.02743 0.05613 0.15040 1.17424 0.81388 0.74240 0.58055 0.88633 0.87102 0.89639 0.04829 0.11846 0.17832 1.17424 0.81391 0.74326 0.57731 0.84653 0.89420 0.91226 0.08883 0.04420 0.21115 1.17421 0.81418 0.71889 0.67786 0.90661 0.89144 0.89991 0.23580 0.20551 0.09391 1.17431 0.81388 0.73516 0.61613 0.89452 0.80858 0.93078 0.05508 0.08062 0.24306 1.17428 0.81412 0.76597 0.26652 0.84844 0.92772 0.84483 -0.07583 -0.10166 0.12857 1.17430 0.81411 0.75014 0.50880 0.93400 0.89517 0.81912 0.08907 0.10002 0.24939 1.17431 0.81408 0.74996 0.54020 0.90355 0.93237 0.80526 0.02783 0.19664 0.22122 1.17434 0.81404 0.75123 0.52150 0.90714 0.92507 0.80146 -0.04043 0.15938 0.19338 1.17436 0.81405 0.75316 0.51258 0.93804 0.89423 0.79875 0.09220 -0.00093 0.20259 1.17433 0.81400 0.75142 0.61569 0.81468 0.92547 0.87086 -0.04258 0.04621 0.21666 0.51911 0.17755 0.51656 0.18485 0.52003 0.19257 0.51654 0.19033 0.51609 0.18652 0.51425 0.21147 0.51272 0.19872 0.51801 0.20042 0.52106 0.23018 0.51375 0.20624 0.51558 0.23045 0.51517 0.22761 0.2576 -0.4835 -2.6841 2.7394 -140.4372 -129.2138 -111.8478 -4.7112 9.9764 6.2161 -13.2710 -2.0475 15.3185 -4.7112 9.9764 6.2161 -70.7734 3.7538 -5.0941 1.0095 85.8381 -27.4303 -54.0990 12.7477 -11.3508 -3.2661 -8209.4624 -1418.5418 -341.0636 75.3109 180.0231 125.0507 30.8681 -10.8392 -10.3758 -1506.3226 -1263.7642 -261.3739 88.6212 20.3447 54.9006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.62559999999985 AuxInfo=1/0/N:17,18,15,16,12,19,14,8,7,11,10,13,9,1,4,3,5,6,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,15.2,16.2,17.2,18.2/rA:31ClNN2N2N2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s2s5;;;s2s7;s3s7;s4s8s10;s7s8;s5s8s9;s2;s14;s14;s15;s16;s1s17s18;s7;s8;s9;s10;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.052038 0.000000 9.695865 5.119246 0.000000 10.539763 5.386770 1.322841 0.000000 8.116741 2.248427 5.424337 5.127026 0.000000 6.882645 1.416674 5.836485 5.807211 1.296499 0.000000 7.442471 2.567371 2.600173 3.131961 3.466478 3.474455 0.000000 9.227848 3.387929 3.136374 2.603941 2.555287 3.385598 2.307405 0.000000 7.043911 1.481888 3.865195 4.127410 2.465932 2.406603 1.569147 2.470161 0.000000 8.665176 3.828597 1.541300 2.114158 4.304389 4.644289 1.551217 2.461852 2.452610 0.000000 9.774050 4.245567 2.115145 1.542121 3.843748 4.600461 2.461445 1.550828 2.919714 1.583623 0.000000 8.300516 3.041084 2.906986 2.904423 3.063267 3.344499 1.558038 1.557221 2.421730 2.432900 2.430492 0.000000 8.364354 2.351819 4.125751 3.865325 1.522233 2.315132 2.466822 1.561790 1.578759 2.917640 2.453933 2.412593 0.000000 4.638735 1.413331 5.955705 6.450689 3.563898 2.457588 3.379568 4.702706 2.592352 4.713184 5.437650 4.073772 3.745170 0.000000 4.110250 2.455982 5.826512 6.573926 4.699280 3.753875 3.488475 5.321273 3.020664 4.630006 5.703823 4.587357 4.491037 1.420841 0.000000 4.110698 2.460640 7.243596 7.671887 4.139446 2.853711 4.652878 5.724939 3.868509 6.059908 6.661370 5.068268 4.749322 1.422861 2.456721 0.000000 2.795966 3.746919 7.016228 7.862879 5.978145 4.913490 4.797685 6.705911 4.432020 5.915079 7.076056 5.868176 5.887057 2.456989 1.411458 2.834848 0.000000 2.798197 3.744407 8.225495 8.795955 5.543984 4.260381 5.694951 7.024990 5.042939 7.085139 7.863055 6.245289 6.081356 2.452054 2.828455 1.407281 2.455284 0.000000 1.823417 4.228627 8.114332 8.867003 6.312630 5.098750 5.741201 7.431974 5.255000 7.010784 8.028398 6.572498 6.545148 2.815321 2.430410 2.434006 1.406234 1.410153 0.000000 6.737299 2.865619 3.011398 3.850949 4.267939 3.981469 1.099701 3.357377 2.264596 2.249119 3.458312 2.276711 3.461924 3.212988 2.999795 4.458041 4.140021 5.287160 5.143826 0.000000 10.074370 4.165625 3.871505 3.033818 2.781560 3.818283 3.359172 1.098684 3.456516 3.464478 2.254332 2.281836 2.241623 5.516081 6.279361 6.384233 7.650482 7.731316 8.271721 4.364177 0.000000 6.984286 2.137036 4.173981 4.552867 3.254243 3.169844 2.241861 3.280498 1.105031 2.643592 3.308264 3.403616 2.273666 2.890970 2.952042 4.230125 4.298115 5.254205 5.267687 2.747971 4.279487 0.000000 8.570236 4.170890 2.219202 2.922203 4.891294 5.145055 2.256393 3.373944 2.767102 1.101372 2.353376 3.448025 3.461081 4.893381 4.567062 6.303275 5.777408 7.223794 6.988243 2.703270 4.384344 2.493161 0.000000 10.428684 4.818426 2.922677 2.219009 4.177878 5.077547 3.376018 2.252629 3.463737 2.354665 1.100706 3.444565 2.772742 6.053904 6.326436 7.276655 7.708784 8.501046 8.675572 4.384104 2.697321 3.613620 2.733686 0.000000 7.836125 2.733004 3.976231 3.973926 2.748375 2.779211 2.229996 2.228781 2.694164 3.432745 3.430665 1.101210 2.683462 3.670823 4.434247 4.412702 5.632761 5.609616 6.117843 2.691876 2.691177 3.783303 4.367015 4.363716 0.000000 8.942058 4.077855 2.596831 2.592885 4.086132 4.388532 2.235083 2.236133 3.433602 2.749453 2.746474 1.099831 3.425489 4.982352 5.361177 5.942764 6.557372 7.034739 7.289879 2.686899 2.703014 4.331949 3.824847 3.819959 1.785619 0.000000 9.001081 3.135573 4.572074 4.190074 2.132242 3.045965 3.294350 2.232233 2.282357 3.329813 2.660531 3.398847 1.102988 4.463110 5.125112 5.463100 6.505451 6.770478 7.201809 4.303821 2.708332 2.515063 3.638754 2.516564 3.769800 4.329110 0.000000 4.958976 2.705517 5.030943 5.869735 4.815905 4.116110 2.951739 4.963972 2.683662 3.834180 5.064281 4.304150 4.255116 2.192822 1.093975 3.455068 2.163014 3.922326 3.416140 2.452564 6.005124 2.401913 3.619970 5.657702 4.419041 5.015270 4.811003 0.000000 4.973813 2.686980 7.609689 7.866883 3.766092 2.493970 5.034252 5.680791 4.168709 6.448361 6.808172 5.151941 4.700026 2.178033 3.443599 1.092178 3.926984 2.175634 3.428862 5.016751 6.172566 4.676931 6.808812 7.389448 4.358299 6.048512 5.404927 4.356730 0.000000 2.928582 4.631031 7.235914 8.207314 6.874338 5.885683 5.281823 7.351241 5.078447 6.219950 7.526447 6.493657 6.609062 3.449102 2.178038 3.928516 1.093680 3.445529 2.176357 4.519876 8.352171 4.800040 5.940988 8.143053 6.387701 7.094213 7.175857 2.490215 5.020658 0.000000 2.927121 4.630341 9.221009 9.743201 6.200764 4.906283 6.677935 7.864457 6.005838 8.102613 8.804138 7.091935 6.916938 3.444838 3.922124 2.173116 3.443568 1.093693 2.177789 6.292371 8.486608 6.263922 8.283535 9.439411 6.354614 7.864887 7.600959 5.015955 2.510808 4.345230 0.000000 0.9134522 0.1634369 0.1448866 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= 214 214 214 214 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 51794 LenC2= 8944 LenP2D= 29730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1234.87242056458 -1234.89227990621 -0.019859341635 -1235.01717305510 -0.124893148891 -1234.52914274939 0.488030305714 -1235.05481059212 -0.525667842730 -1235.10836525398 -0.053554661863 -1235.10941619574 -0.001050941760 -1235.10957784487 -0.000161649129 -1235.10962479245 -0.000046947575 -1235.10963438108 -0.000009588632 -1235.10989371223 -0.000259331148 -1235.10989360390 0.000000108330 -1235.10989371280 -0.000000108903 -1235.10989427899 -0.000000566186 -1235.10989433511 -0.000000056125 -1235.10989433649 -0.000000001375 -1235.10989433674 -0.000000000252 -1235.10989433678 -0.000000000038 -1235.10989433678 -0.000000000005 -1235.10989434 19 1.231978555920e+03 -5.894071562859e+03 1.927919473826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 4160749568 MDV= 3854212116 LenX= 3854212116 LenY= 3854162391 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01340981e-01 -1.90241200e-01 -1.05599715e+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 17 7 7 7 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 0.043325486 -0.017565762 0.001819094 0.014979973 -0.027732157 -0.005160283 0.013747486 -0.074255771 0.033597953 -0.075112581 0.026501437 0.021457439 -0.042526376 0.055285848 -0.007205899 0.022084174 0.014744789 0.014584528 0.019144344 -0.027147775 0.006836101 -0.023410984 0.021907190 0.002405705 -0.011002782 -0.018926003 -0.006686044 0.051015977 -0.006397486 -0.024283834 0.003210124 0.046869205 -0.031450452 -0.000636041 -0.001195753 0.000155866 -0.017599430 -0.002202362 -0.003081477 0.033124063 -0.012244557 0.004288994 -0.009954099 -0.001363134 -0.001362222 -0.002426498 0.009748843 0.004303217 -0.000418271 -0.005329819 -0.002286197 -0.000220172 0.006342051 0.002380243 -0.025143056 0.008144071 -0.002171831 0.005414879 -0.004601911 0.000293963 -0.002436750 0.005835284 -0.002100963 0.006776919 -0.006394500 -0.001478147 0.007680694 -0.005483059 -0.001371405 -0.004265887 0.008451517 -0.002522811 0.002941178 0.003202080 0.000847801 -0.002044419 -0.002119160 0.002315476 -0.003624186 0.007120681 -0.002758068 -0.004889308 -0.001753489 -0.001422757 -0.004094363 0.003135275 -0.000223077 0.002051990 -0.004531234 -0.001464766 0.004307916 0.001955660 0.001743852 0.075112581 0.019399112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.14603444228 -1235.14616224974 -0.000127807457 -1235.14613690936 0.000025340375 -1235.14616617701 -0.000029267648 -1235.14650979790 -0.000343620889 -1235.14650948826 0.000000309640 -1235.14650993443 -0.000000446168 -1235.14651022773 -0.000000293305 -1235.14651036746 -0.000000139728 -1235.14651037065 -0.000000003191 -1235.14651037155 -0.000000000898 -1235.14651037168 -0.000000000128 -1235.14651037172 -0.000000000040 -1235.14651037 13 1.230269171672e+03 -5.831535445706e+03 1.897910473093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 4160749568 MDV= 3854212116 LenX= 3854212116 LenY= 3854162391 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708098 -14.098527 -14.084237 -14.064938 -14.064564 -14.051094 -9.984420 -9.978030 -9.973740 -9.968330 -9.962335 -9.961174 -9.949406 -9.946736 -9.934857 -9.934385 -9.932597 -9.927200 -9.922144 -9.187097 -7.012880 -6.999091 -6.998805 -1.019284 -0.990822 -0.872178 -0.834547 -0.815039 -0.767094 -0.723035 -0.715203 -0.703600 -0.685036 -0.667422 -0.637671 -0.601588 -0.582665 -0.559611 -0.553933 -0.532754 -0.508108 -0.498220 -0.494429 -0.489650 -0.453697 -0.442051 -0.438641 -0.422670 -0.419475 -0.407019 -0.402330 -0.395737 -0.377293 -0.366890 -0.361865 -0.360251 -0.352537 -0.349717 -0.337588 -0.334755 -0.326289 -0.312848 -0.307190 -0.297965 -0.274159 -0.265357 -0.260241 -0.252298 -0.240635 -0.217300 -0.200430 -0.115819 -0.098074 -0.062679 -0.040482 -0.020208 0.013252 0.040408 0.050295 0.061427 0.073436 0.079980 0.083288 0.086474 0.096098 0.098079 0.105780 0.116417 0.121129 0.124429 0.132708 0.136365 0.138707 0.148480 0.154526 0.166566 0.172118 0.181183 0.192392 0.196496 0.205111 0.222728 0.229254 0.231817 0.241638 0.252357 0.254493 0.256275 0.267368 0.285886 0.286569 0.295487 0.308793 0.317717 0.323071 0.326972 0.338931 0.339354 0.343242 0.351065 0.359658 0.362105 0.365652 0.373423 0.380180 0.384098 0.392241 0.395553 0.399663 0.404902 0.410662 0.414135 0.415035 0.422774 0.439171 0.443150 0.459817 0.462546 0.477688 0.488566 0.500062 0.503520 0.504707 0.514062 0.522772 0.528648 0.546452 0.561479 0.572141 0.589948 0.592067 0.604483 0.614819 0.616046 0.646986 0.669696 0.674176 0.683555 0.689912 0.706566 0.716312 0.739199 0.743461 0.760598 0.795296 0.796980 0.825780 0.864856 0.883946 0.913903 0.928140 0.942971 0.950622 0.967680 0.987850 0.989932 1.009770 1.020426 1.033769 1.059270 1.067806 1.105799 1.119056 1.155965 1.186171 1.196582 1.227893 1.239681 1.263870 1.275113 1.302318 1.328543 1.330331 1.404287 1.424981 1.448754 1.480413 1.483104 1.612707 5.869970 5.902052 5.904659 8.801014 22.249108 22.413879 22.510632 22.544715 22.549854 22.558159 22.603677 22.611846 22.623055 22.630481 22.644922 22.677253 22.752570 31.323009 31.356947 31.484687 31.502525 31.557389 217.702781 137.016901 22.047305 22.043962 22.047456 22.047022 22.046219 15.958023 15.956478 15.956571 15.956152 15.955292 15.955426 15.957414 15.957629 15.954865 15.954699 15.954907 15.954492 15.956258 21.398114 20.479087 20.497604 20.497567 1.976644 1.905964 2.003545 1.430418 1.955951 2.305070 1.697497 1.610709 1.655289 2.073927 1.508330 1.836493 1.838863 1.690537 1.593536 1.701903 1.368008 1.245753 1.028606 1.050801 1.448918 1.630771 1.553580 1.637815 1.417816 1.461264 1.367021 1.195543 1.444307 1.384656 1.371838 1.321153 1.383539 1.363188 1.747513 1.383865 1.396424 1.357217 1.593122 1.647646 1.783460 2.380252 1.764623 1.931004 1.151448 2.173035 2.022260 1.794025 2.115348 2.085249 1.401253 1.763294 2.646619 2.074612 1.708322 1.620634 1.531519 1.587219 1.885215 1.419557 1.457880 1.346794 1.457080 1.597119 1.708833 1.668535 1.679595 1.727345 1.369847 1.413658 1.436742 1.615884 1.550035 1.499404 1.724277 1.423802 1.106798 1.859689 2.465242 2.019435 1.508411 1.526819 1.559528 1.585277 1.519659 1.721630 1.551317 1.408961 1.785709 1.536206 1.546076 2.010659 1.836395 1.974308 1.848521 1.935514 1.598797 1.778979 1.926715 2.179160 1.789823 2.152306 2.470705 2.256564 1.952894 2.204394 2.014728 2.123722 2.313179 2.677901 2.268015 1.944687 2.318747 2.016711 1.700014 2.210366 2.071184 2.188633 1.997137 2.058806 1.856284 1.920054 1.899724 1.806159 1.852863 1.826879 2.032119 2.635724 2.616188 1.659789 2.878536 1.965095 2.073055 2.029640 3.168981 2.097293 2.342929 2.193155 2.293097 2.625099 2.208979 2.713895 2.306655 2.462920 2.649621 2.843650 2.538554 2.802031 2.942627 2.853558 3.041282 3.047529 3.086503 3.033220 3.135210 3.068631 3.038845 3.096194 3.266579 3.290993 2.930984 2.677703 2.897193 2.860592 3.090968 3.008619 3.324533 3.269731 3.185073 3.080327 3.213348 3.335446 3.327894 3.252169 3.766390 4.026449 16.519193 16.514781 16.580149 34.860376 57.409573 57.422461 57.408659 57.413171 57.409731 57.416911 57.393253 57.416464 57.383233 57.372764 57.379483 57.396889 57.382911 80.102114 80.098350 80.043246 80.047778 80.062400 561.918767 1.230269171672D+03 PT1660.300S 2017-06-20T01:31:38.000+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 Cl N N N 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 -0.004714 -0.245850 -0.038927 -0.040829 -0.062683 0.007859 -0.193406 -0.155150 -0.178887 -0.309894 -0.305904 -0.618328 -0.352118 0.407043 -0.334102 -0.365414 -0.207106 -0.179026 -0.186745 0.303340 0.298593 0.287391 0.293127 0.297386 0.274277 0.288553 0.281567 0.248758 0.280007 0.253970 0.257212 0.00000 -14.05109 -9.98442 -9.97803 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97458 1.01040 1.08788 0.92806 1.78478 1.80027 1.80250 0.22871 0.22753 0.22783 0.69462 0.89142 0.91471 0.62174 0.91470 0.97781 1.15929 0.83080 0.82988 0.76158 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-0.13643 0.15185 1.17432 0.81414 0.74928 0.52563 0.92519 0.89449 0.81429 0.09847 0.08535 0.25208 1.17433 0.81410 0.75060 0.55077 0.89434 0.93870 0.79534 0.02970 0.18837 0.22078 1.17438 0.81407 0.75226 0.53684 0.89622 0.93183 0.78843 -0.03395 0.15372 0.19958 1.17439 0.81408 0.75380 0.53085 0.93194 0.89519 0.78703 0.09420 -0.01249 0.21490 1.17448 0.81402 0.74820 0.65038 0.77252 0.91300 0.85427 -0.02804 0.00588 0.21890 0.51413 0.19388 0.51182 0.19927 0.51562 0.21077 0.51328 0.21356 0.51301 0.20855 0.51215 0.22561 0.51112 0.20532 0.51404 0.21626 0.51678 0.23915 0.50991 0.20377 0.51130 0.23304 0.51098 0.23096 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 Cl N N N 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 -0.055366 -0.276263 -0.063905 -0.065345 -0.070340 -0.002877 -0.190976 -0.156000 -0.159331 -0.266119 -0.263635 -0.583338 -0.320397 0.419311 -0.333232 -0.357034 -0.213383 -0.183889 -0.123615 0.291993 0.288914 0.273608 0.273163 0.278443 0.262249 0.283555 0.269703 0.244070 0.286314 0.255665 0.258056 0.00000 -8.87018179e-02 -1.03378405e-01 -1.08953058e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2255 -0.2628 -2.7693 2.7909 -141.8346 -128.8503 -113.6242 -5.0370 9.7500 5.7489 -13.7315 -0.7473 14.4788 -5.0370 9.7500 5.7489 -100.1896 6.4173 -10.2429 1.1779 97.2096 -34.0060 -55.5930 13.6298 -13.2831 -1.6649 -8542.8676 -1500.0763 -345.8232 106.9859 127.4179 133.2409 48.7781 -64.8606 8.7856 -1560.9065 -1321.2335 -277.1359 93.4688 3.0744 59.7485 0 -1235.1465104 8.175E-9 1.202E-4 -10.2090626,-0.5555917,10.7646543,-3.7449091,7.2488873,4.2741391 C01 [X(C13H12Cl1N5)] -0.0887018 -0.1033784 -1.0895306 @ -0.000019241 0.000005435 -0.000008831 0.000312584 0.000249217 -0.000176384 -0.000011079 0.000119994 -0.000214893 0.000184326 0.000027610 0.000001238 0.000068901 0.000467045 -0.000177882 -0.000306568 -0.000479139 0.000121091 0.000173050 -0.000124049 -0.000015032 -0.000082547 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AuxInfo=1/0/N:17,18,15,16,12,19,14,8,7,11,10,13,9,1,4,3,5,6,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,15.2,16.2,17.2,18.2/rA:31ClNN2N2N2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s2s5;;;s2s7;s3s7;s4s8s10;s7s8;s5s8s9;s2;s14;s14;s15;s16;s1s17s18;s7;s8;s9;s10;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000092396 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.62559999999985 0 1 AuxInfo=1/0/N:17,18,15,16,12,19,14,8,7,11,10,13,9,1,4,3,5,6,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,15.2,16.2,17.2,18.2/rA:31ClNN2N2N2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s2s5;;;s2s7;s3s7;s4s8s10;s7s8;s5s8s9;s2;s14;s14;s15;s16;s1s17s18;s7;s8;s9;s10;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25828.inp" -scrdir="/scratch/" chk=000092396-Freq.chk nprocshared=8 mem=31GB #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 000092396 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 35 14 14 14 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 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 2 2 2 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 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| 0.000545 0.000153 0.012416 0.003189 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.453838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.2092914805 222 516 222 71 71 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 31 31 31 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 0 261.62559999999985 AuxInfo=1/0/N:17,18,15,16,12,19,14,8,7,11,10,13,9,1,4,3,5,6,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,15.2,16.2,17.2,18.2/rA:31ClNN2N2N2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s2s5;;;s2s7;s3s7;s4s8s10;s7s8;s5s8s9;s2;s14;s14;s15;s16;s1s17s18;s7;s8;s9;s10;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.052038 0.000000 9.695865 5.119246 0.000000 10.539762 5.386770 1.322840 0.000000 8.116741 2.248427 5.424337 5.127025 0.000000 6.882645 1.416673 5.836485 5.807211 1.296499 0.000000 7.442470 2.567370 2.600173 3.131960 3.466477 3.474454 0.000000 9.227848 3.387929 3.136374 2.603940 2.555287 3.385599 2.307405 0.000000 7.043911 1.481888 3.865194 4.127409 2.465932 2.406604 1.569146 2.470161 0.000000 8.665176 3.828597 1.541300 2.114158 4.304389 4.644290 1.551217 2.461853 2.452609 0.000000 9.774050 4.245567 2.115145 1.542121 3.843747 4.600461 2.461446 1.550828 2.919714 1.583624 0.000000 8.300516 3.041084 2.906985 2.904422 3.063267 3.344500 1.558037 1.557220 2.421730 2.432900 2.430492 0.000000 8.364354 2.351819 4.125751 3.865324 1.522233 2.315132 2.466822 1.561791 1.578759 2.917640 2.453934 2.412593 0.000000 4.638735 1.413330 5.955705 6.450688 3.563898 2.457588 3.379567 4.702705 2.592353 4.713184 5.437650 4.073772 3.745170 0.000000 4.110249 2.455983 5.826512 6.573926 4.699280 3.753875 3.488476 5.321274 3.020664 4.630006 5.703823 4.587358 4.491037 1.420841 0.000000 4.110698 2.460640 7.243596 7.671887 4.139446 2.853710 4.652878 5.724939 3.868509 6.059908 6.661370 5.068268 4.749322 1.422861 2.456721 0.000000 2.795966 3.746919 7.016229 7.862878 5.978146 4.913490 4.797685 6.705911 4.432021 5.915079 7.076056 5.868176 5.887057 2.456989 1.411458 2.834849 0.000000 2.798197 3.744406 8.225495 8.795954 5.543983 4.260380 5.694951 7.024990 5.042939 7.085139 7.863055 6.245289 6.081356 2.452054 2.828454 1.407281 2.455283 0.000000 1.823417 4.228627 8.114332 8.867003 6.312630 5.098750 5.741200 7.431974 5.255000 7.010783 8.028399 6.572498 6.545148 2.815321 2.430409 2.434006 1.406234 1.410153 0.000000 6.737299 2.865619 3.011398 3.850948 4.267939 3.981469 1.099701 3.357377 2.264596 2.249119 3.458313 2.276711 3.461925 3.212988 2.999796 4.458041 4.140021 5.287160 5.143826 0.000000 10.074370 4.165625 3.871505 3.033818 2.781560 3.818284 3.359171 1.098683 3.456516 3.464479 2.254332 2.281835 2.241624 5.516081 6.279361 6.384233 7.650482 7.731315 8.271721 4.364177 0.000000 6.984286 2.137036 4.173982 4.552866 3.254242 3.169844 2.241861 3.280498 1.105031 2.643592 3.308264 3.403616 2.273666 2.890969 2.952042 4.230125 4.298115 5.254204 5.267687 2.747971 4.279487 0.000000 8.570236 4.170890 2.219202 2.922203 4.891294 5.145055 2.256394 3.373944 2.767101 1.101373 2.353377 3.448025 3.461081 4.893381 4.567062 6.303275 5.777409 7.223794 6.988243 2.703270 4.384344 2.493161 0.000000 10.428684 4.818426 2.922677 2.219008 4.177878 5.077547 3.376018 2.252629 3.463737 2.354665 1.100705 3.444565 2.772742 6.053904 6.326436 7.276655 7.708784 8.501045 8.675572 4.384104 2.697320 3.613620 2.733686 0.000000 7.836125 2.733003 3.976231 3.973926 2.748375 2.779211 2.229996 2.228781 2.694164 3.432746 3.430666 1.101211 2.683462 3.670822 4.434247 4.412702 5.632761 5.609615 6.117843 2.691877 2.691177 3.783302 4.367016 4.363716 0.000000 8.942058 4.077855 2.596831 2.592885 4.086132 4.388532 2.235084 2.236133 3.433602 2.749454 2.746475 1.099831 3.425490 4.982352 5.361178 5.942764 6.557372 7.034739 7.289879 2.686899 2.703014 4.331949 3.824847 3.819959 1.785619 0.000000 9.001081 3.135573 4.572075 4.190074 2.132242 3.045965 3.294350 2.232233 2.282357 3.329813 2.660531 3.398847 1.102988 4.463110 5.125112 5.463099 6.505451 6.770477 7.201809 4.303821 2.708332 2.515062 3.638754 2.516564 3.769801 4.329110 0.000000 4.958976 2.705517 5.030944 5.869735 4.815905 4.116109 2.951740 4.963973 2.683662 3.834180 5.064282 4.304151 4.255116 2.192822 1.093975 3.455068 2.163014 3.922325 3.416140 2.452565 6.005124 2.401913 3.619971 5.657702 4.419042 5.015271 4.811003 0.000000 4.973813 2.686980 7.609689 7.866882 3.766092 2.493970 5.034251 5.680791 4.168710 6.448361 6.808172 5.151942 4.700026 2.178033 3.443599 1.092178 3.926984 2.175633 3.428862 5.016751 6.172566 4.676931 6.808813 7.389447 4.358299 6.048512 5.404927 4.356730 0.000000 2.928582 4.631031 7.235914 8.207313 6.874338 5.885682 5.281823 7.351241 5.078447 6.219949 7.526447 6.493657 6.609062 3.449102 2.178037 3.928516 1.093680 3.445529 2.176357 4.519876 8.352171 4.800040 5.940988 8.143053 6.387701 7.094213 7.175857 2.490214 5.020658 0.000000 2.927121 4.630342 9.221010 9.743201 6.200765 4.906282 6.677934 7.864457 6.005839 8.102613 8.804139 7.091936 6.916939 3.444838 3.922124 2.173117 3.443568 1.093693 2.177788 6.292371 8.486609 6.263922 8.283535 9.439411 6.354614 7.864887 7.600959 5.015955 2.510809 4.345230 0.000000 C13H12ClN5 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 0 261.62559999999985 AuxInfo=1/0/N:17,18,15,16,12,19,14,8,7,11,10,13,9,1,4,3,5,6,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,15.2,16.2,17.2,18.2/rA:31ClNN2N2N2N2CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s2s5;;;s2s7;s3s7;s4s8s10;s7s8;s5s8s9;s2;s14;s14;s15;s16;s1s17s18;s7;s8;s9;s10;s11;s12;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9134522 0.1634369 0.1448866 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= 51794 LenC2= 8944 LenP2D= 29730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1234.92616078390 -1234.92608775914 0.000073024762 -1235.04300505104 -0.116917291902 -1234.60023347373 0.442771577317 -1235.09969359128 -0.499460117554 -1235.14404604326 -0.044352451979 -1235.14564943461 -0.001603391353 -1235.14598505095 -0.000335616342 -1235.14604285484 -0.000057803881 -1235.14606349224 -0.000020637400 -1235.14651090428 -0.000447412044 -1235.14651042366 0.000000480617 -1235.14651094122 -0.000000517560 -1235.14651144939 -0.000000508171 -1235.14651164328 -0.000000193889 -1235.14651164634 -0.000000003061 -1235.14651164672 -0.000000000372 -1235.14651164696 -0.000000000244 -1235.14651164699 -0.000000000035 -1235.14651164700 -0.000000000002 -1235.14651165 20 1.230269129129e+03 -5.831535242930e+03 1.897910310673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082489. IVT= 169936 IEndB= 169936 NGot= 4160749568 MDV= 3854211752 LenX= 3854211752 LenY= 3854162027 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921894. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 6.88D+02 1.67D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 3.17D+02 3.96D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.06D+00 1.80D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 1.36D-03 6.47D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 3.07D-07 4.60D-05. 11 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 4.02D-11 8.13D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 8.53D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.018 -18.437 164.595 8.240 9.146 102.955 512.059 -84.026 367.922 21.651 28.770 184.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1802.100S 2017-06-20T01:39:31.000+02:00 -100.70810 -14.09853 -14.08424 -14.06493 -14.06456 -14.05110 -9.98442 -9.97804 -9.97374 -9.96833 -9.96233 -9.96117 -9.94941 -9.94674 -9.93486 -9.93439 -9.93260 -9.92721 -9.92215 -9.18710 -7.01288 -6.99909 -6.99881 -1.01928 -0.99082 -0.87218 -0.83454 -0.81504 -0.76710 -0.72304 -0.71520 -0.70360 -0.68504 -0.66742 -0.63767 -0.60159 -0.58267 -0.55961 -0.55393 -0.53276 -0.50811 -0.49822 -0.49443 -0.48965 -0.45370 -0.44205 -0.43864 -0.42267 -0.41948 -0.40702 -0.40233 -0.39574 -0.37730 -0.36689 -0.36187 -0.36026 -0.35254 -0.34972 -0.33759 -0.33476 -0.32629 -0.31285 -0.30719 -0.29797 -0.27416 -0.26535 -0.26024 -0.25230 -0.24064 -0.21730 -0.20043 -0.11582 -0.09808 -0.06268 -0.04048 -0.02021 0.01327 0.04040 0.05030 0.06142 0.07343 0.07996 0.08329 0.08647 0.09609 0.09807 0.10578 0.11641 0.12112 0.12443 0.13271 0.13636 0.13870 0.14848 0.15452 0.16656 0.17211 0.18118 0.19239 0.19649 0.20511 0.22273 0.22924 0.23181 0.24163 0.25235 0.25448 0.25625 0.26734 0.28587 0.28656 0.29549 0.30878 0.31771 0.32307 0.32697 0.33893 0.33935 0.34324 0.35104 0.35964 0.36209 0.36564 0.37340 0.38018 0.38409 0.39223 0.39553 0.39965 0.40488 0.41065 0.41412 0.41503 0.42277 0.43916 0.44315 0.45982 0.46255 0.47770 0.48856 0.50005 0.50352 0.50471 0.51407 0.52277 0.52865 0.54643 0.56148 0.57214 0.58994 0.59207 0.60448 0.61480 0.61603 0.64699 0.66969 0.67416 0.68353 0.68991 0.70657 0.71629 0.73919 0.74349 0.76060 0.79528 0.79696 0.82577 0.86486 0.88396 0.91388 0.92813 0.94297 0.95064 0.96768 0.98784 0.98992 1.00976 1.02044 1.03376 1.05927 1.06780 1.10581 1.11907 1.15596 1.18617 1.19658 1.22789 1.23969 1.26388 1.27510 1.30231 1.32854 1.33033 1.40429 1.42498 1.44875 1.48041 1.48311 1.61271 5.86998 5.90205 5.90466 8.80102 22.24910 22.41388 22.51063 22.54471 22.54985 22.55816 22.60367 22.61184 22.62305 22.63048 22.64492 22.67725 22.75256 31.32301 31.35695 31.48469 31.50252 31.55739 217.70278 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 Cl N N N 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 -0.055374 -0.276106 -0.063907 -0.065327 -0.070354 -0.002875 -0.190895 -0.155869 -0.159498 -0.266155 -0.263672 -0.583476 -0.320473 0.419237 -0.333320 -0.356967 -0.213329 -0.183904 -0.123610 0.292064 0.288899 0.273617 0.273152 0.278442 0.262274 0.283581 0.269707 0.244112 0.286305 0.255651 0.258071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl N N N N N C C C C C C C C C C C C C -0.055374 -0.276106 -0.063907 -0.065327 -0.070354 -0.002875 0.101169 0.133030 0.114119 0.006996 0.014770 -0.037621 -0.050766 0.419237 -0.089208 -0.070661 0.042323 0.074167 -0.123610 0.00000 -1.05672634e-01 -9.64806179e-02 -1.08873050e+00 2.82018070e+02 -1.84366988e+01 1.64595228e+02 8.23984456e+00 9.14585110e+00 1.02954674e+02 -6.1776 -0.0025 -0.0017 -0.0007 1.1471 12.3767 34.3495 62.2354 77.2405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9456 62.2198 77.0593 104.4490 160.3724 182.8274 197.6154 214.9696 271.6133 305.9896 316.7961 348.0193 357.7738 377.8501 412.5366 469.7695 483.9852 489.5977 506.0332 587.9607 620.5108 626.8404 699.0915 704.0174 740.6482 766.8525 799.3174 805.6828 825.8735 828.4127 834.6544 847.0083 859.9588 886.9407 900.2582 914.0270 934.3938 935.0250 942.5789 958.1970 962.1711 970.3100 977.3950 995.5333 1012.3521 1019.6734 1024.7198 1054.4315 1075.9678 1096.5051 1117.3447 1141.2678 1150.5939 1152.8255 1173.6832 1187.3193 1191.6789 1208.6235 1235.1359 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0.7476 0.4968 0.4396 0.7018 1.3023 1.2838 1.1308 1.7094 2.0065 1.8714 1.8709 0.5420 0.9734 1.4499 0.5905 2.4440 1.2526 1.5899 1.5781 1.6187 0.8806 1.2664 1.3744 1.3771 1.5682 0.7458 2.9740 2.0013 0.8189 0.8642 1.0143 3.2340 1.7463 0.7867 0.9998 1.6549 1.5081 2.1226 1.0917 0.9407 1.3415 1.1962 1.2227 1.3357 1.5557 1.4046 1.5096 1.5770 1.3750 1.5834 4.3828 4.5369 6.0792 8.7792 4.2255 3.6464 1.4547 11.6981 9.5819 5.8267 5.9778 5.8572 6.0196 6.0957 6.1678 6.2455 6.3605 6.3712 6.4378 6.5133 6.5724 0.4151 0.6166 0.9926 0.4287 3.2469 9.3747 3.1490 0.9744 1.4823 1.7572 7.3806 3.2661 1.8063 1.1658 0.0652 5.6302 21.9614 4.1746 18.2477 2.0538 1.0904 5.3070 3.9619 18.5479 1.1686 4.0323 10.2958 29.3945 6.3539 10.6040 56.6907 0.4867 1.8203 70.4696 61.4003 3.5025 26.9865 48.4344 21.5192 10.7841 2.0925 0.9169 3.2259 47.2526 4.4988 0.7675 2.9339 68.2022 39.2327 0.8081 18.7763 0.6671 13.4866 4.6740 4.6359 1.2202 8.9598 2.3180 37.0192 4.2878 2.8862 3.1663 20.9805 3.6432 1.3625 5.8189 4.6991 58.2468 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