Gaussian 09 GINC-KIMIK2066 CBGUSER 000065975 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.20139999999986 0 1 AuxInfo=1/0/N:18,15,16,19,21,13,14,17,20,5,6,7,8,9,11,12,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3;s9;s4s10;s11;s11;s13;s14;s12;s15s16;s17;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1060.inp" -scrdir="/scratch/" chk=000065975.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065975 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 10 5 6 9 7 8 10 12 20 7 22 23 8 24 25 26 27 28 29 11 30 31 12 13 14 17 15 32 16 33 18 34 18 35 19 36 37 21 38 21 39 40 1.2302 1.47 1.4702 1.4624 1.4671 1.4612 1.3968 1.3491 1.3519 1.5303 1.0981 1.0928 1.5277 1.0965 1.0982 1.0971 1.0926 1.0949 1.097 1.5056 1.0993 1.0985 1.469 1.3878 1.3877 1.3824 1.3948 1.0864 1.3949 1.0864 1.3948 1.0861 1.3949 1.086 1.3904 1.0847 1.086 1.3905 1.0857 1.3855 1.0849 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 5 5 6 7 7 8 12 2 2 2 7 7 22 2 2 2 8 8 24 3 3 3 5 5 26 3 3 3 6 6 28 2 2 2 11 11 30 1 1 3 9 9 13 4 4 10 11 11 15 11 11 16 13 13 18 14 14 18 12 12 19 15 15 16 17 17 21 4 4 21 19 19 20 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 8 10 10 20 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 11 30 31 30 31 31 3 12 12 13 14 14 10 17 17 15 32 32 16 33 33 18 34 34 18 35 35 19 36 36 16 37 37 21 38 38 21 39 39 20 40 40 110.4483 110.5636 110.5667 114.6604 125.604 119.6384 116.124 111.115 110.9525 112.1365 109.4114 104.4947 108.4976 110.6417 110.0562 110.5984 108.3685 109.5363 107.5602 111.1155 106.8859 111.5011 110.4829 109.4063 107.3592 111.3271 110.6941 107.1064 109.8056 110.4967 107.3022 111.8783 111.4069 109.8234 109.5187 108.409 105.5704 125.5938 116.2254 118.1798 119.5006 119.4867 121.0127 115.4268 124.5125 120.0606 119.4925 121.3978 119.1024 119.4966 121.1293 119.3741 120.0037 120.0013 119.9947 119.9969 120.0059 119.9971 117.6825 121.8333 120.4841 119.9976 120.0032 119.9991 119.7298 120.1397 120.1305 124.041 115.1699 120.7891 117.9103 120.9995 121.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 20 20 12 12 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 30 30 31 31 1 1 3 3 9 9 14 14 9 9 13 13 4 4 10 10 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 35 12 12 36 36 17 17 38 38 4 4 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 7 22 23 7 22 23 8 24 25 8 24 25 11 30 31 11 30 31 5 26 27 5 26 27 6 28 29 6 28 29 1 12 1 12 10 17 21 39 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 14 13 14 13 14 4 17 4 17 15 32 15 32 16 33 16 33 19 36 19 36 18 34 18 34 18 35 18 35 16 37 16 37 15 37 15 37 21 38 21 38 20 40 20 40 19 40 19 40 58.5814 -63.3811 175.1167 -178.7135 59.324 -62.1782 -58.9359 -178.6725 62.6202 178.3609 58.6242 -60.083 59.9911 -62.9755 -179.5779 -177.3729 59.6605 -56.9418 49.9996 -70.6139 172.34 -133.6218 105.7648 -11.2813 -50.7022 -173.135 70.192 132.6851 10.2523 -106.4207 -179.9998 -0.3851 -3.7865 175.8282 -179.9092 0.0049 -0.0081 179.9763 -53.1896 65.2769 -176.7358 69.6652 -171.8684 -53.8811 -174.3239 -55.8575 62.1298 54.3173 177.2609 -64.5683 175.0629 -61.9935 56.1772 -67.8629 55.0807 173.2515 -90.0128 90.0 34.0184 -145.9688 148.7351 -31.2521 -90.4271 89.6547 89.9222 -89.9961 -179.9881 -0.9774 -0.0011 179.0096 179.9849 -0.1405 -0.0021 179.8725 -0.0045 -179.9352 179.906 -0.0247 -0.004 179.7863 -179.0376 0.7527 0.0105 179.9728 -179.8664 0.096 0.0124 179.959 -179.7779 0.1687 -0.0156 -179.9623 -179.978 0.0754 0.0067 -179.9768 179.9384 -0.0451 -0.0095 -179.9867 179.9739 -0.0032 0.0106 179.9877 -179.973 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11618 LenP2D= 36974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00236 0.00689 0.00844 0.00889 0.00998 0.01148 0.01384 0.01647 0.02075 0.02156 0.02158 0.02160 0.02164 0.02178 0.02199 0.02211 0.02217 0.02232 0.02240 0.02263 0.02270 0.02284 0.02349 0.02355 0.02539 0.02907 0.04174 0.04623 0.04751 0.05008 0.05232 0.05531 0.05717 0.06146 0.06253 0.06674 0.07991 0.08421 0.08978 0.09001 0.09157 0.09301 0.09873 0.10032 0.12326 0.13467 0.15002 0.15815 0.15981 0.15993 0.15999 0.16000 0.16003 0.16009 0.16014 0.16044 0.16546 0.17995 0.21717 0.21993 0.22003 0.22019 0.22457 0.22943 0.24108 0.24223 0.24775 0.25473 0.25840 0.27548 0.28173 0.29502 0.31779 0.33459 0.33586 0.33823 0.33879 0.33916 0.33996 0.34058 0.34139 0.34233 0.34299 0.34394 0.34611 0.35194 0.35245 0.35273 0.35278 0.35291 0.35324 0.35403 0.35485 0.35534 0.35927 0.36206 0.36482 0.38912 0.42355 0.42887 0.43899 0.45063 0.45913 0.46644 0.46895 0.47381 0.47454 0.47991 0.48796 0.53975 0.54243 0.66058 0.88985 RFO step: Lambda=-1.33060637D-07. 1 2 0.00064378 0.00000039 0.00000138 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.42170 2.80589 2.80309 2.80035 2.80198 2.80138 2.61645 2.59007 2.57717 2.91074 2.11489 2.08706 2.90986 2.09062 2.11599 2.09588 2.07426 2.08057 2.09400 2.88479 2.11670 2.09616 2.87686 2.67649 2.68001 2.68485 2.67291 2.07406 2.66833 2.07073 2.67131 2.07125 2.67488 2.07162 2.66364 2.06500 2.07103 2.67319 2.06924 2.66931 2.07118 2.06820 1.93414 1.96866 1.96706 1.96607 2.24889 2.06735 2.06249 1.93439 1.94445 1.89630 1.90032 1.90315 1.88417 1.92738 1.89926 1.95339 1.90257 1.89743 1.88273 1.92140 1.88946 1.90930 1.90017 1.91644 1.92691 1.92093 1.88656 1.89940 1.94470 1.90570 1.90594 1.97303 1.95631 1.86541 1.90473 1.90267 1.85708 2.11410 2.04333 2.12572 2.10527 2.10267 2.07462 2.12568 2.12936 2.02646 2.10669 2.08618 2.09031 2.10445 2.06622 2.11243 2.09579 2.09251 2.09487 2.09846 2.09188 2.09284 2.07993 2.06428 2.13879 2.08632 2.09807 2.09878 2.07679 2.10089 2.10549 2.15298 2.02102 2.10918 2.06471 2.12004 2.09843 1.00737 -1.11154 3.09815 -3.05183 1.11245 -0.96106 -1.01405 -3.10173 1.10241 3.04428 0.95660 -1.12245 1.19730 -0.96432 -2.99252 -2.87939 1.24217 -0.78602 0.96705 -1.10817 3.07443 -2.22086 1.98710 -0.11348 -0.97728 -3.10476 1.11043 2.20533 0.07785 -1.99014 -3.04727 0.08454 0.04570 -3.10568 3.07697 0.00018 0.00960 -3.13073 -0.96884 1.09982 -3.07192 1.17584 -3.03869 -0.92725 -3.05551 -0.98685 1.12459 0.98640 3.07897 -1.09747 3.07208 -1.11853 0.98821 -1.16296 0.92961 3.03635 -2.47513 0.70494 -0.28545 2.89462 1.73617 -1.36694 -2.74546 0.33495 0.40554 -2.79724 -3.09591 0.04853 0.00782 -3.13092 3.09939 -0.05633 -0.00439 3.12307 -0.01224 3.10922 -3.09250 0.02896 -0.00513 -3.14075 3.13361 -0.00202 -0.00174 3.14119 -3.12882 0.01411 -0.00110 -3.13868 3.13452 -0.00306 0.00450 -3.14111 -3.13843 -0.00085 0.01456 -3.13357 -3.10600 0.02906 -0.00549 3.13293 -3.14053 -0.00211 -0.00694 3.13778 3.13332 -0.00514 -0.00003 -0.00004 0.00000 -0.00009 0.00000 -0.00004 0.00009 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00007 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00010 -0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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0.00000 0.00012 0.00011 -0.00006 0.00005 0.00005 0.00002 0.00003 -0.00003 -0.00006 -0.00005 -0.00011 -0.00006 -0.00005 -0.00011 0.00040 0.00050 0.00040 0.00051 0.00038 0.00049 0.00025 -0.00035 0.00013 -0.00048 -0.00010 0.00001 -0.00020 -0.00009 0.00001 0.00011 0.00011 0.00021 -0.00031 -0.00037 0.00030 0.00023 0.00013 0.00004 0.00001 -0.00008 0.00006 -0.00002 -0.00005 -0.00013 0.00004 -0.00003 0.00013 0.00006 -0.00014 -0.00006 -0.00006 0.00001 0.00013 -0.00001 0.00020 0.00006 -0.00013 -0.00004 0.00000 0.00009 0.00033 0.00024 -0.00025 -0.00034 -0.00005 -0.00008 -0.00001 -0.00031 -0.00004 -0.00019 0.00019 0.00004 0.00003 0.00003 0.00009 0.00005 -0.00002 0.00001 0.00012 0.00002 -0.00004 0.00001 0.00006 0.00010 0.00011 0.00003 -0.00029 -0.00009 0.00005 -0.00004 0.00006 0.00001 -0.00005 0.00002 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00012 -0.00005 -0.00042 0.00047 -0.00007 -0.00010 0.00011 -0.00001 -0.00005 0.00008 -0.00001 -0.00014 0.00009 -0.00002 0.00000 -0.00002 0.00001 -0.00006 0.00008 0.00007 0.00009 -0.00003 -0.00045 0.00024 0.00015 0.00018 0.00005 -0.00024 -0.00004 -0.00009 -0.00005 0.00000 0.00017 -0.00003 -0.00009 0.00001 0.00007 0.00007 -0.00013 0.00014 -0.00012 -0.00001 -0.00009 0.00006 -0.00001 0.00000 0.00003 -0.00003 0.00003 0.00004 -0.00007 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00002 0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00051 -0.00069 -0.00049 -0.00065 -0.00083 -0.00063 0.00055 0.00053 0.00062 0.00072 0.00071 0.00079 -0.00002 0.00007 -0.00005 -0.00012 -0.00003 -0.00014 0.00040 0.00034 -0.00004 -0.00006 -0.00011 -0.00050 -0.00042 -0.00032 -0.00034 -0.00003 0.00007 0.00004 -0.00002 0.00032 -0.00050 -0.00017 -0.00021 0.00055 -0.00028 0.00010 -0.00012 0.00000 0.00000 0.00000 0.00012 0.00012 -0.00012 0.00000 0.00000 0.00010 0.00026 -0.00002 0.00012 0.00028 -0.00001 0.00004 0.00020 -0.00009 -0.00047 -0.00051 -0.00054 -0.00058 -0.00059 -0.00062 0.00023 -0.00048 -0.00009 -0.00081 -0.00015 -0.00003 -0.00012 0.00000 0.00014 0.00035 0.00010 0.00031 -0.00053 -0.00058 0.00019 0.00014 0.00002 0.00001 -0.00010 -0.00010 0.00002 -0.00009 -0.00020 -0.00031 0.00011 0.00000 0.00011 0.00000 -0.00012 -0.00001 -0.00001 0.00010 0.00023 0.00006 0.00028 0.00012 0.00003 0.00007 0.00019 0.00023 -0.00001 -0.00005 -0.00040 -0.00044 2.42165 2.80582 2.80308 2.80004 2.80193 2.80119 2.61664 2.59011 2.57719 2.91076 2.11498 2.08712 2.90984 2.09064 2.11611 2.09590 2.07422 2.08058 2.09406 2.88489 2.11682 2.09619 2.87658 2.67639 2.68006 2.68481 2.67297 2.07407 2.66828 2.07075 2.67127 2.07126 2.67492 2.07162 2.66363 2.06505 2.07105 2.67319 2.06924 2.66931 2.07118 2.06821 1.93417 1.96854 1.96701 1.96564 2.24936 2.06729 2.06239 1.93450 1.94445 1.89625 1.90041 1.90314 1.88404 1.92747 1.89924 1.95339 1.90255 1.89743 1.88267 1.92148 1.88953 1.90939 1.90014 1.91600 1.92715 1.92108 1.88673 1.89945 1.94446 1.90566 1.90586 1.97298 1.95631 1.86557 1.90469 1.90259 1.85709 2.11416 2.04340 2.12558 2.10541 2.10255 2.07461 2.12558 2.12942 2.02646 2.10669 2.08621 2.09028 2.10449 2.06625 2.11236 2.09580 2.09248 2.09488 2.09844 2.09190 2.09285 2.07995 2.06428 2.13877 2.08632 2.09805 2.09881 2.07675 2.10091 2.10551 2.15303 2.02098 2.10918 2.06473 2.12002 2.09843 1.00686 -1.11223 3.09766 -3.05248 1.11162 -0.96168 -1.01350 -3.10120 1.10303 3.04500 0.95730 -1.12165 1.19728 -0.96425 -2.99257 -2.87951 1.24214 -0.78617 0.96745 -1.10783 3.07439 -2.22092 1.98699 -0.11398 -0.97770 -3.10508 1.11008 2.20531 0.07792 -1.99010 -3.04729 0.08486 0.04520 -3.10584 3.07676 0.00072 0.00932 -3.13063 -0.96896 1.09982 -3.07192 1.17584 -3.03857 -0.92713 -3.05563 -0.98685 1.12459 0.98651 3.07924 -1.09749 3.07220 -1.11825 0.98820 -1.16292 0.92981 3.03627 -2.47561 0.70443 -0.28599 2.89405 1.73558 -1.36757 -2.74522 0.33447 0.40545 -2.79804 -3.09606 0.04850 0.00770 -3.13093 3.09953 -0.05599 -0.00429 3.12338 -0.01277 3.10864 -3.09231 0.02910 -0.00511 -3.14074 3.13351 -0.00212 -0.00172 3.14110 -3.12901 0.01381 -0.00099 -3.13868 3.13463 -0.00306 0.00438 -3.14112 -3.13844 -0.00075 0.01479 -3.13350 -3.10572 0.02917 -0.00546 3.13300 -3.14034 -0.00188 -0.00695 3.13774 3.13292 -0.00558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.003360 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.899837e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 10 5 6 9 7 8 10 12 20 7 22 23 8 24 25 26 27 28 29 11 30 31 12 13 14 17 15 32 16 33 18 34 18 35 19 36 37 21 38 21 39 40 1.2815 1.4848 1.4833 1.4819 1.4827 1.4824 1.3846 1.3706 1.3638 1.5403 1.1192 1.1044 1.5398 1.1063 1.1197 1.1091 1.0976 1.101 1.1081 1.5266 1.1201 1.1092 1.5224 1.4163 1.4182 1.4208 1.4144 1.0975 1.412 1.0958 1.4136 1.0961 1.4155 1.0963 1.4095 1.0928 1.0959 1.4146 1.095 1.4125 1.096 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A73 5 5 6 7 7 8 12 2 2 2 7 7 22 2 2 2 8 8 24 3 3 3 5 5 26 3 3 3 6 6 28 2 2 2 11 11 30 1 1 3 9 9 13 4 4 10 11 11 15 11 11 16 13 13 18 14 14 18 12 12 19 15 15 16 17 17 21 4 4 21 19 19 20 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 8 10 10 20 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 11 30 31 30 31 31 3 12 12 13 14 14 10 17 17 15 32 32 16 33 33 18 34 34 18 35 35 19 36 36 16 37 37 21 38 38 21 39 39 20 40 40 110.8182 112.7958 112.7043 112.6473 128.8518 118.4507 118.1719 110.8324 111.4089 108.6498 108.8804 109.0424 107.9552 110.4308 108.8195 111.9212 109.0094 108.7145 107.8722 110.0879 108.2579 109.3948 108.8715 109.8042 110.4039 110.0613 108.0917 108.8275 111.4233 109.1883 109.2026 113.0463 112.0883 106.8799 109.1327 109.0151 106.4027 121.1288 117.0744 121.7946 120.623 120.4742 118.8669 121.7922 122.0035 116.1077 120.7047 119.5292 119.7659 120.5763 118.3855 121.0331 120.08 119.8922 120.0269 120.2331 119.8558 119.911 119.1711 118.2748 122.5435 119.5374 120.2108 120.2514 118.9911 120.3722 120.6356 123.3568 115.796 120.8472 118.2991 121.4696 120.231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 20 20 12 12 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 30 30 31 31 1 1 3 3 9 9 14 14 9 9 13 13 4 4 10 10 11 11 32 32 11 11 33 33 13 13 34 34 14 14 35 35 12 12 36 36 17 17 38 38 4 4 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 7 22 23 7 22 23 8 24 25 8 24 25 11 30 31 11 30 31 5 26 27 5 26 27 6 28 29 6 28 29 1 12 1 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:18,15,16,19,21,13,14,17,20,5,6,7,8,9,11,12,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3;s9;s4s10;s11;s11;s13;s14;s12;s15s16;s17;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.444327 0.000000 2.763618 6.532165 3.757206 2.441548 5.680722 6.045217 4.479519 4.945393 7.834237 2.497961 8.746093 1.420762 9.666389 8.977011 10.692267 10.067770 0.000000 9.898291 5.153592 7.624130 8.850603 5.359729 6.556600 6.471271 7.494125 4.372046 8.937400 2.846163 9.480558 2.450141 2.451562 1.413596 1.415486 10.880104 0.000000 4.158055 7.608073 4.960346 2.835045 6.582443 7.265048 5.426351 6.251933 8.852847 3.802673 9.660360 2.440817 10.470219 9.900973 11.423985 10.899052 1.409537 11.626840 0.000000 4.712624 6.385744 4.366634 1.363778 5.079799 6.468022 4.211354 5.830937 7.448565 3.762603 8.019830 2.345937 8.632301 8.326485 9.470474 9.187158 2.767435 9.731894 2.427116 0.000000 4.977942 7.550168 5.215186 2.444096 6.332432 7.454294 5.322015 6.636225 8.686601 4.307389 9.338498 2.787721 10.003132 9.612286 10.864459 10.500207 2.433242 11.100385 1.414593 1.412538 0.000000 4.665486 2.161089 2.782462 3.630789 1.119151 2.754281 2.177303 3.339191 2.789402 3.679935 3.566918 4.119708 4.240677 4.311982 5.390495 5.442378 5.515840 5.910495 6.333040 4.737869 6.007892 0.000000 5.686804 2.115002 3.425425 4.397545 1.104426 3.392697 2.168485 3.881261 2.672542 4.590722 2.686258 4.994113 3.485290 2.966206 4.323966 3.911876 6.405165 4.507221 7.172236 5.420642 6.750748 1.798422 0.000000 4.638811 2.117293 3.426492 6.202537 3.396196 1.106309 3.891867 2.169048 2.670956 4.468604 4.004289 5.833306 5.196050 4.430620 6.433859 5.829834 6.957452 6.704547 8.231085 7.552578 8.500349 3.763744 4.215525 0.000000 3.873507 2.166616 2.772884 4.987536 2.757523 1.119734 3.336207 2.175161 2.798949 3.574036 4.269554 4.739310 5.218753 5.032490 6.569486 6.419068 5.901438 7.086226 7.070358 6.274674 7.237601 2.595478 3.766818 1.799464 0.000000 4.271056 2.756126 2.111644 3.755067 2.169725 3.304221 1.109094 2.731274 4.101632 3.236331 4.470249 3.822377 5.637760 4.199015 6.422166 5.198289 5.057027 6.237773 6.007638 4.921189 5.956505 3.089753 2.467380 4.102501 4.014320 0.000000 3.989779 3.436060 2.117614 2.116024 2.173244 3.877085 1.097650 3.408426 4.634440 2.718776 5.104632 2.665534 5.985290 5.216647 6.836839 6.169084 4.012922 6.922089 4.732489 3.237264 4.425121 2.459287 2.527899 4.918492 4.117645 1.812120 0.000000 2.241203 3.446276 2.103200 4.852984 3.882975 2.195844 3.401094 1.100990 4.651778 2.491352 5.917183 4.011775 7.135234 6.168860 8.345561 7.531451 4.830633 8.522416 6.208353 6.169758 6.792768 4.136200 4.917853 2.551131 2.484070 3.722269 4.208337 0.000000 3.436533 2.750709 2.117949 5.068841 3.301506 2.172691 2.740451 1.108096 4.095011 3.141631 5.020189 4.490429 6.374407 4.901721 7.401231 6.173031 5.489202 7.319458 6.785860 6.400412 7.188322 4.017682 4.091990 2.472292 3.090308 2.535290 3.742806 1.800721 0.000000 6.346628 2.167708 4.588871 6.185851 2.733813 2.856854 4.194244 4.274836 1.120110 5.679418 2.169317 6.490389 2.639925 3.456836 4.049234 4.621467 7.844716 4.862308 8.790996 7.307980 8.556354 2.583315 2.993944 3.186590 2.733984 4.710556 4.841595 4.989624 4.783816 0.000000 6.519999 2.093079 4.804140 7.074810 3.396312 2.567893 4.582960 3.995675 1.109242 6.029104 2.159690 7.124823 3.132941 2.978654 4.368590 4.257350 8.431690 4.825546 9.543857 8.325566 9.501619 3.729507 3.707487 2.288306 2.956061 4.764216 5.495682 4.677605 4.185414 1.785155 0.000000 8.563268 4.044356 6.603841 7.728426 4.288043 5.115471 5.812701 6.450600 2.758850 7.741278 2.177826 8.326152 1.097544 3.436045 2.178684 3.917880 9.726711 3.442681 10.501824 8.653814 10.015423 4.211188 3.897952 5.349900 5.110729 6.157789 6.262042 7.278456 6.777732 2.383534 3.304187 0.000000 7.047972 2.655967 4.880548 6.931655 3.346916 3.846663 4.039715 4.455007 2.736764 6.261070 2.165555 7.132889 3.426160 1.095785 3.918977 2.188579 8.451656 3.450781 9.450815 8.085308 9.291994 4.315351 3.019805 3.918779 4.743612 3.553764 4.870247 5.467180 4.032496 3.792354 3.021514 4.330790 0.000000 10.555034 5.851493 8.391531 9.301396 5.948691 7.156049 7.314106 8.330264 4.734512 9.604103 3.450155 10.055588 2.178818 3.919420 1.096059 3.439399 11.472054 2.179506 12.136217 10.088643 11.496205 6.111797 5.176335 7.355596 7.370124 7.393568 7.652093 9.281723 8.424613 4.730646 5.227310 2.505570 5.014967 0.000000 9.377965 5.002701 7.124180 8.661083 5.320168 6.321902 6.009797 6.909806 4.731830 8.466423 3.448845 9.102335 3.916608 2.176409 3.438505 1.096256 10.422978 2.180123 11.249228 9.615750 10.881994 6.196390 4.559719 6.399727 7.133141 5.423498 6.569890 7.950503 6.431358 5.587786 5.062549 5.014124 2.522733 4.346733 0.000000 2.393897 6.835118 3.982785 3.407945 6.189218 6.145673 4.967720 4.920325 8.173165 2.639747 9.185066 2.164151 10.191774 9.389218 11.268243 10.542399 1.092752 11.432663 2.199557 3.858175 3.443274 6.087143 7.006866 6.941021 6.027770 5.459978 4.706037 4.588510 5.420315 8.235736 8.647020 10.262033 8.776663 12.092489 10.870230 0.000000 10.904567 6.219365 8.610131 9.711518 6.360143 7.631679 7.401196 8.520894 5.467920 9.913899 3.942107 10.394766 3.444365 3.445186 2.181383 2.183521 11.782103 1.095944 12.474597 10.522692 11.891107 6.914126 5.447660 7.772074 8.176213 7.107299 7.787678 9.562134 8.295562 5.937557 5.897229 4.348742 4.359579 2.513534 2.514273 12.363798 0.000000 4.815084 8.626965 5.906730 3.930036 7.647959 8.203607 6.459557 7.122664 9.890708 4.675612 10.728447 3.439198 11.555822 10.951027 12.515843 11.954089 2.178666 12.705503 1.094997 3.429203 2.186031 7.403063 8.254336 9.128578 7.998428 6.990444 5.797559 6.971786 7.627374 9.830790 10.545718 11.580903 10.465705 13.231128 12.276923 2.551271 13.549249 0.000000 5.655202 6.610725 4.993533 2.088557 5.199018 6.900316 4.550896 6.447730 7.530491 4.615032 7.938966 3.317725 8.396911 8.271561 9.131641 9.011281 3.862774 9.423610 3.431837 1.096021 2.187276 4.805258 5.343108 8.003801 6.698195 5.250518 3.497769 6.907008 7.002523 7.331620 8.490916 8.399598 8.158225 9.663620 9.464811 4.952568 10.151107 4.354281 0.000000 6.050443 8.528350 6.283769 3.421819 7.252112 8.496943 6.296005 7.716894 9.614937 5.401390 10.196123 3.881390 10.779076 10.471648 11.578475 11.287404 3.437627 11.821903 2.194388 2.179403 1.094444 6.892090 7.582001 9.555420 8.256500 6.906107 5.338201 7.885680 8.258280 9.444055 10.469743 10.771131 10.200309 12.153076 11.660332 4.373197 12.564000 2.543944 2.525571 0.000000 0.6932285 0.1257295 0.1129865 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= 239 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11408 LenP2D= 36205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.03D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 237 237 237 238 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -897.128862949214 -897.051879784774 0.076983164440 -897.287431052650 -0.235551267876 -897.327288014045 -0.039856961395 -897.445212896087 -0.117924882042 -897.454087589588 -0.008874693502 -897.455317839922 -0.001230250333 -897.455545879398 -0.000228039476 -897.455558043227 -0.000012163829 -897.455444526424 0.000113516803 -897.455447283675 -0.000002757251 -897.455445416528 0.000001867148 -897.455448594065 -0.000003177538 -897.455448813394 -0.000000219329 -897.455448820353 -0.000000006959 -897.455448820700 -0.000000000347 -897.455448820746 -0.000000000046 -897.455448820757 -0.000000000011 -897.455448821 18 8.943570797985e+02 -5.238488736461e+03 1.871908198395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.02128446e-01 1.31286942e+00 -8.12866341e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022411951 -0.057619802 0.009105532 -0.000340366 0.000800710 -0.007947518 0.020193288 -0.001648429 0.010457878 -0.002987216 0.004682665 0.011136454 0.011636872 0.001405183 -0.014409679 0.003369707 -0.001119896 -0.008473404 0.004278702 -0.005556092 -0.001135214 -0.001985196 -0.003986391 -0.001831095 -0.012844733 -0.003105669 -0.001982520 -0.035961929 0.024662694 -0.007768404 0.013756137 -0.021860947 0.010268859 -0.017964903 0.002140407 0.003972270 -0.002045123 0.013448515 0.008174079 -0.008700758 -0.002957743 -0.010912791 0.000847585 0.011821756 0.005718522 -0.008045918 -0.001884873 -0.009944133 0.007469485 0.002426481 -0.016886532 -0.007739954 0.010255837 -0.004001614 0.009693090 0.006143411 -0.017863224 -0.002120269 0.001219686 0.021827390 0.007713590 0.012499719 -0.002837835 0.003493520 0.002917683 0.013012950 -0.009486681 0.001702837 0.000412403 -0.005047839 -0.003787890 -0.001510036 0.004734070 -0.000345542 0.013036924 -0.007053301 0.002334110 -0.007503326 0.005203554 0.002998473 0.003154666 0.006994952 -0.000305991 0.002753303 -0.006235724 -0.003766545 -0.007002274 0.003879664 0.002415037 0.013779556 0.000943085 -0.006477843 -0.003130063 0.004496787 -0.001534851 0.004958741 0.001654127 -0.006477496 -0.001415122 0.000202631 0.006193082 0.002962123 -0.004777513 -0.000772263 -0.004871270 -0.001634037 -0.004875768 -0.004179987 -0.004194303 0.005068203 -0.001862479 0.002794872 0.002485210 -0.005713398 0.000669141 0.004181983 0.007066598 0.002728950 0.006280346 0.001383670 0.057619802 0.010174840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -897.483904209236 -897.483983911506 -0.000079702269 -897.483984072755 -0.000000161250 -897.484307390922 -0.000323318166 -897.484307379394 0.000000011528 -897.484306697772 0.000000681622 -897.484310253376 -0.000003555604 -897.484310631505 -0.000000378129 -897.484310633017 -0.000000001512 -897.484310633367 -0.000000000349 -897.484310633427 -0.000000000060 -897.484310633438 -0.000000000012 -897.484310633 12 8.929769301227e+02 -5.176833246046e+03 1.842200535968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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0.21114 -0.65289 -0.10483 1.55155 -2.22055 -0.54499 -0.89184 0.49846 -0.04529 -0.10737 0.00161 -1.23753 0.25086 0.25944 2.55216 1.21924 0.03297 0.10196 1.74739 1.79513 0.97564 -0.49214 -0.00766 0.16727 -0.17298 -0.03922 0.01236 -0.10197 -0.00952 0.02358 0.00108 0.00003 0.00096 0.06899 -0.00372 0.04635 0.02290 0.00954 -0.00699 -0.00406 0.04984 -0.00059 0.00100 0.02525 0.01134 -0.00160 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13251 0.85921 0.96895 0.87096 1.23967 1.08888 1.04823 0.41939 0.27438 0.40133 1.15941 0.83087 0.83096 0.75493 0.93362 0.90441 1.17127 0.10477 0.03197 0.37282 1.15922 0.83106 0.82232 0.69501 0.95715 0.95969 1.15303 0.05712 0.08313 0.41152 1.15974 0.83032 0.88419 0.76054 1.15865 0.92464 0.84497 0.30822 -0.09006 0.28217 1.17432 0.81418 0.73169 0.62753 0.88397 0.84149 0.91200 0.08839 0.10755 0.17346 1.17433 0.81419 0.73232 0.62503 0.87552 0.85039 0.90796 0.09817 0.11023 0.16198 1.17428 0.81414 0.73162 0.65775 0.87934 0.85528 0.91465 0.08796 0.13034 0.15352 1.17428 0.81416 0.73075 0.64900 0.89315 0.83312 0.92183 0.08936 0.11693 0.17081 1.17431 0.81412 0.72941 0.68021 0.83143 0.93321 0.87934 0.07178 0.18286 0.18810 1.17451 0.81407 0.78869 0.24227 0.85398 0.88631 0.75420 0.05139 0.06618 0.17410 1.17442 0.81397 0.75693 0.40004 0.83846 0.82106 0.91749 0.02219 0.04889 -0.24323 1.17443 0.81391 0.76833 0.43396 0.91668 0.86316 0.77916 0.07560 -0.02988 0.20159 1.17439 0.81406 0.75116 0.55589 0.85139 0.82981 0.93030 0.16236 0.16366 0.21578 1.17439 0.81402 0.75162 0.55702 0.85328 0.83515 0.92413 0.13473 0.19353 0.13721 1.17442 0.81415 0.75549 0.51917 0.84807 0.83200 0.92213 0.14330 0.18289 0.02876 1.17442 0.81414 0.75491 0.52505 0.84380 0.82457 0.93445 0.09570 0.12101 0.14112 1.17440 0.81404 0.75880 0.53577 0.90650 0.95384 0.74769 0.00092 0.13623 0.21849 1.17442 0.81417 0.75505 0.53390 0.85622 0.83561 0.91000 0.18722 0.18702 -0.00800 1.17444 0.81415 0.75988 0.51851 0.94418 0.90721 0.74627 0.15164 -0.04075 0.21879 1.17443 0.81416 0.76973 0.49035 0.90406 0.90760 0.77030 0.15060 0.16461 0.21523 1.17441 0.81417 0.75881 0.51007 0.91888 0.92617 0.76241 0.02093 0.06335 0.21580 0.50960 0.28508 0.51377 0.25505 0.51476 0.27283 0.50988 0.29632 0.51195 0.27269 0.50430 0.22155 0.50525 0.23253 0.51176 0.26746 0.51174 0.29275 0.51220 0.26709 0.51631 0.25113 0.51250 0.22409 0.51631 0.25931 0.51633 0.25922 0.50685 0.20627 0.51604 0.25689 0.51439 0.24191 0.51642 0.23962 0.51315 0.25281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.303511 -0.095042 -0.129242 -0.063369 -0.354582 -0.350113 -0.398879 -0.393388 -0.484774 0.194301 0.449787 0.003058 -0.448812 -0.375087 -0.220374 -0.229178 -0.246668 -0.245619 -0.194314 -0.361074 -0.164999 0.205324 0.231173 0.212408 0.193802 0.215358 0.274151 0.262219 0.220787 0.195510 0.220712 0.232556 0.263412 0.224380 0.224449 0.286881 0.227063 0.243696 0.243958 0.234042 0.00000 2.26714989e-02 1.07352008e+00 2.83862915e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0576 2.7286 0.0722 2.7302 -110.9459 -121.4906 -119.6332 13.2398 -3.1715 -0.1934 6.4107 -4.1340 -2.2766 13.2398 -3.1715 -0.1934 155.7668 20.1976 26.8127 -2.6565 111.2186 -11.7550 -19.7799 -2.3110 15.2225 0.5757 -9390.1767 -1634.5419 -569.7135 86.2704 279.9694 221.8498 -23.0791 386.8178 -20.4053 -1899.4003 -1781.3644 -388.7530 2.5438 135.4733 -32.3334 0 -897.4843106 3.54E-9 2.931E-5 4.7661644,-3.0735397,-1.6926247,9.8434462,-2.3578986,-0.1437952 C01 [X(C17H19N3O1)] 0.0226715 1.0735201 0.0283863 @ 0.000001250 0.000035340 0.000001474 -0.000071141 0.000031710 0.000028827 -0.000037299 0.000066548 0.000006220 -0.000028378 0.000004067 0.000042424 0.000007198 -0.000030432 -0.000036124 0.000009185 -0.000021609 -0.000050784 -0.000015357 -0.000056676 -0.000066533 0.000020615 0.000094717 -0.000004919 0.000081623 -0.000034240 -0.000077682 0.000126550 -0.000039736 -0.000006015 -0.000000481 0.000015910 0.000062735 -0.000011051 -0.000032727 -0.000077828 0.000004574 -0.000033159 -0.000028746 -0.000014029 0.000032834 -0.000010853 -0.000016017 0.000001801 -0.000016774 0.000019937 -0.000032457 -0.000002671 -0.000019458 0.000026585 0.000023845 0.000006714 0.000003819 0.000035339 0.000000457 0.000004836 -0.000008724 0.000007999 -0.000000640 -0.000008661 -0.000003017 -0.000010124 0.000018790 -0.000000417 0.000012008 0.000040169 -0.000021686 0.000014158 0.000012868 -0.000001992 -0.000006512 -0.000015938 0.000012536 -0.000011940 0.000025669 -0.000018582 -0.000001250 0.000003430 -0.000026485 0.000000696 0.000050149 -0.000006497 -0.000007330 -0.000004974 -0.000009477 0.000001411 -0.000023588 0.000014970 0.000005695 0.000024052 -0.000007863 -0.000014093 -0.000003123 0.000007137 -0.000016460 0.000012463 -0.000006774 -0.000004675 -0.000009230 -0.000001168 -0.000014191 0.000017597 0.000002093 0.000009388 0.000006071 0.000007395 -0.000011670 -0.000003813 -0.000007353 0.000001930 0.000016259 -0.000001593 0.000006398 0.000002296 -0.000003530 -0.000001100 0.000022318 -0.000000587 0.000011172 0.000003985 262.20139999999986 AuxInfo=1/0/N:18,15,16,19,21,13,14,17,20,5,6,7,8,9,11,12,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3;s9;s4s10;s11;s11;s13;s14;s12;s15s16;s17;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000065975 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:18,15,16,19,21,13,14,17,20,5,6,7,8,9,11,12,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3;s9;s4s10;s11;s11;s13;s14;s12;s15s16;s17;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1991.inp" -scrdir="/scratch/" chk=000065975-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065975 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000060 0.092690 0.027376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.351013e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.1714469797 248 580 248 75 75 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:18,15,16,19,21,13,14,17,20,5,6,7,8,9,11,12,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3;s9;s4s10;s11;s11;s13;s14;s12;s15s16;s17;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.923186 0.000000 2.322460 2.884532 0.000000 3.620502 5.112948 3.011136 0.000000 4.685337 1.484814 2.477878 3.896356 0.000000 3.959070 1.483329 2.476836 5.125316 2.443454 0.000000 3.731298 2.490762 1.482743 2.958091 1.540296 2.900897 0.000000 2.761558 2.483140 1.482427 4.472280 2.896026 1.539833 2.467564 0.000000 6.221514 1.481883 4.297589 6.253182 2.470964 2.468416 3.827721 3.821026 0.000000 1.281509 4.197203 1.384566 2.528784 3.666016 3.576563 2.586739 2.463790 5.543707 0.000000 7.404092 2.509495 5.269471 6.931006 3.080852 3.819947 4.425516 4.966884 1.526568 6.578696 0.000000 2.394953 5.187792 2.540818 1.370606 4.268653 4.846000 3.121619 3.887511 6.469380 1.522371 7.341608 0.000000 8.499977 3.735780 6.394999 7.670528 4.034883 4.988117 5.479791 6.217237 2.557174 7.630877 1.416336 8.248483 0.000000 7.688268 2.966538 5.466561 7.240105 3.510895 4.311278 4.505285 5.149916 2.556880 6.835247 1.418200 7.604146 2.440646 0.000000 9.682509 4.904781 7.485567 8.599692 5.087088 6.246936 6.415381 7.372008 3.860154 8.744925 2.460185 9.272679 1.414442 2.823379 0.000000 8.973295 4.342941 6.704288 8.212581 4.677085 5.716996 5.599908 6.492304 3.857068 8.054656 2.458129 8.698944 2.820361 1.412019 2.444328 0.000000 2.763619 6.532165 3.757205 2.441548 5.680722 6.045217 4.479519 4.945393 7.834237 2.497962 8.746094 1.420762 9.666389 8.977011 10.692266 10.067770 0.000000 9.898291 5.153593 7.624130 8.850603 5.359729 6.556601 6.471271 7.494125 4.372046 8.937400 2.846163 9.480558 2.450140 2.451563 1.413597 1.415486 10.880104 0.000000 4.158055 7.608072 4.960345 2.835044 6.582442 7.265048 5.426350 6.251932 8.852847 3.802673 9.660360 2.440816 10.470219 9.900972 11.423984 10.899052 1.409536 11.626839 0.000000 4.712625 6.385744 4.366634 1.363778 5.079800 6.468023 4.211354 5.830937 7.448566 3.762603 8.019831 2.345937 8.632301 8.326485 9.470474 9.187159 2.767435 9.731894 2.427116 0.000000 4.977942 7.550168 5.215185 2.444096 6.332432 7.454294 5.322015 6.636225 8.686601 4.307389 9.338499 2.787720 10.003132 9.612286 10.864459 10.500207 2.433241 11.100385 1.414592 1.412537 0.000000 4.665486 2.161089 2.782462 3.630789 1.119150 2.754282 2.177302 3.339191 2.789402 3.679935 3.566918 4.119708 4.240677 4.311982 5.390494 5.442378 5.515840 5.910495 6.333040 4.737870 6.007892 0.000000 5.686804 2.115002 3.425425 4.397545 1.104426 3.392698 2.168485 3.881261 2.672542 4.590722 2.686259 4.994113 3.485290 2.966205 4.323965 3.911876 6.405165 4.507221 7.172235 5.420642 6.750748 1.798421 0.000000 4.638811 2.117293 3.426494 6.202537 3.396197 1.106309 3.891867 2.169048 2.670956 4.468604 4.004289 5.833306 5.196050 4.430620 6.433859 5.829834 6.957452 6.704547 8.231085 7.552578 8.500349 3.763744 4.215525 0.000000 3.873507 2.166617 2.772885 4.987536 2.757523 1.119735 3.336208 2.175161 2.798950 3.574036 4.269555 4.739310 5.218754 5.032490 6.569486 6.419069 5.901438 7.086226 7.070358 6.274675 7.237602 2.595478 3.766819 1.799464 0.000000 4.271055 2.756126 2.111644 3.755067 2.169726 3.304222 1.109094 2.731274 4.101633 3.236330 4.470250 3.822378 5.637761 4.199015 6.422166 5.198290 5.057027 6.237773 6.007637 4.921190 5.956505 3.089753 2.467380 4.102501 4.014321 0.000000 3.989779 3.436059 2.117613 2.116024 2.173244 3.877085 1.097649 3.408426 4.634440 2.718776 5.104632 2.665534 5.985290 5.216646 6.836839 6.169084 4.012922 6.922089 4.732489 3.237265 4.425121 2.459286 2.527899 4.918492 4.117645 1.812120 0.000000 2.241203 3.446275 2.103201 4.852985 3.882975 2.195844 3.401095 1.100989 4.651778 2.491352 5.917183 4.011776 7.135234 6.168859 8.345560 7.531450 4.830633 8.522416 6.208352 6.169758 6.792768 4.136200 4.917853 2.551131 2.484071 3.722268 4.208336 0.000000 3.436533 2.750709 2.117950 5.068842 3.301507 2.172692 2.740452 1.108097 4.095012 3.141631 5.020190 4.490430 6.374407 4.901722 7.401231 6.173032 5.489202 7.319458 6.785859 6.400412 7.188323 4.017682 4.091990 2.472292 3.090309 2.535290 3.742806 1.800721 0.000000 6.346628 2.167708 4.588871 6.185851 2.733812 2.856854 4.194244 4.274836 1.120110 5.679417 2.169317 6.490389 2.639924 3.456835 4.049233 4.621468 7.844715 4.862308 8.790995 7.307980 8.556354 2.583315 2.993944 3.186590 2.733984 4.710556 4.841594 4.989624 4.783817 0.000000 6.519999 2.093080 4.804140 7.074811 3.396312 2.567893 4.582961 3.995675 1.109242 6.029104 2.159690 7.124824 3.132942 2.978654 4.368591 4.257351 8.431690 4.825547 9.543857 8.325567 9.501619 3.729507 3.707488 2.288305 2.956061 4.764216 5.495682 4.677605 4.185415 1.785156 0.000000 8.563268 4.044357 6.603841 7.728426 4.288042 5.115471 5.812701 6.450600 2.758850 7.741278 2.177826 8.326152 1.097544 3.436045 2.178684 3.917880 9.726710 3.442681 10.501824 8.653814 10.015422 4.211188 3.897952 5.349900 5.110729 6.157789 6.262041 7.278456 6.777732 2.383533 3.304186 0.000000 7.047972 2.655967 4.880548 6.931655 3.346916 3.846663 4.039715 4.455007 2.736764 6.261070 2.165554 7.132889 3.426159 1.095785 3.918977 2.188579 8.451656 3.450781 9.450815 8.085308 9.291994 4.315350 3.019804 3.918779 4.743612 3.553764 4.870247 5.467180 4.032496 3.792354 3.021515 4.330790 0.000000 10.555034 5.851494 8.391532 9.301396 5.948691 7.156049 7.314106 8.330265 4.734512 9.604103 3.450155 10.055588 2.178819 3.919420 1.096058 3.439399 11.472054 2.179505 12.136217 10.088643 11.496206 6.111797 5.176336 7.355596 7.370124 7.393569 7.652093 9.281724 8.424613 4.730646 5.227310 2.505571 5.014967 0.000000 9.377965 5.002701 7.124180 8.661083 5.320168 6.321902 6.009797 6.909806 4.731830 8.466422 3.448845 9.102335 3.916608 2.176409 3.438505 1.096255 10.422978 2.180123 11.249227 9.615750 10.881993 6.196389 4.559718 6.399726 7.133141 5.423498 6.569889 7.950503 6.431358 5.587786 5.062549 5.014123 2.522733 4.346732 0.000000 2.393897 6.835118 3.982784 3.407945 6.189218 6.145673 4.967720 4.920325 8.173165 2.639747 9.185066 2.164150 10.191774 9.389218 11.268242 10.542399 1.092752 11.432663 2.199556 3.858175 3.443274 6.087143 7.006865 6.941021 6.027770 5.459977 4.706037 4.588510 5.420315 8.235735 8.647020 10.262032 8.776662 12.092489 10.870229 0.000000 10.904567 6.219365 8.610131 9.711517 6.360143 7.631679 7.401195 8.520894 5.467919 9.913898 3.942106 10.394766 3.444364 3.445185 2.181383 2.183520 11.782103 1.095943 12.474596 10.522692 11.891107 6.914125 5.447659 7.772074 8.176213 7.107298 7.787677 9.562133 8.295562 5.937556 5.897229 4.348742 4.359579 2.513534 2.514272 12.363797 0.000000 4.815084 8.626964 5.906729 3.930036 7.647959 8.203607 6.459557 7.122664 9.890708 4.675612 10.728448 3.439197 11.555822 10.951027 12.515842 11.954089 2.178666 12.705503 1.094998 3.429202 2.186031 7.403063 8.254336 9.128579 7.998428 6.990444 5.797559 6.971786 7.627375 9.830789 10.545718 11.580902 10.465705 13.231128 12.276923 2.551272 13.549249 0.000000 5.655202 6.610725 4.993532 2.088556 5.199018 6.900316 4.550895 6.447730 7.530491 4.615032 7.938966 3.317725 8.396911 8.271560 9.131640 9.011281 3.862774 9.423610 3.431837 1.096021 2.187276 4.805257 5.343107 8.003801 6.698195 5.250518 3.497769 6.907008 7.002523 7.331619 8.490916 8.399597 8.158225 9.663619 9.464810 4.952568 10.151106 4.354281 0.000000 6.050443 8.528350 6.283768 3.421818 7.252112 8.496943 6.296005 7.716893 9.614937 5.401390 10.196123 3.881390 10.779076 10.471648 11.578474 11.287404 3.437626 11.821903 2.194388 2.179403 1.094444 6.892090 7.582000 9.555420 8.256500 6.906107 5.338201 7.885680 8.258280 9.444054 10.469743 10.771130 10.200308 12.153077 11.660332 4.373197 12.563999 2.543944 2.525571 0.000000 C17H19N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:18,15,16,19,21,13,14,17,20,5,6,7,8,9,11,12,10,4,2,3,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.2,21.1/rA:40O1NNN2CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s1s3;s9;s4s10;s11;s11;s13;s14;s12;s15s16;s17;s4;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6932284 0.1257295 0.1129865 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= 13530 NPrTT= 69133 LenC2= 11408 LenP2D= 36205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.03D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 235 235 236 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -897.173281255243 -897.238527671861 -0.065246416618 -897.236141229185 0.002386442676 -897.050791636785 0.185349592400 -897.470241755721 -0.419450118936 -897.481256927139 -0.011015171418 -897.483682561943 -0.002425634804 -897.483993252129 -0.000310690186 -897.484163694381 -0.000170442252 -897.484168847733 -0.000005153352 -897.484215016775 -0.000046169042 -897.484216414341 -0.000001397566 -897.484215586394 0.000000827947 -897.484218374741 -0.000002788347 -897.484218894125 -0.000000519384 -897.484218904459 -0.000000010334 -897.484218904666 -0.000000000207 -897.484218904723 -0.000000000057 -897.484218904722 0.000000000002 -897.484218905 19 8.929774710984e+02 -5.176833900797e+03 1.842200763814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.29D+02 9.41D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.68D+02 2.37D+00. 120 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 5.06D-01 8.01D-02. 120 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.01D-04 1.19D-03. 79 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 4.04D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.87D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.89D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 570 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.456 13.654 195.721 -3.986 5.940 146.785 425.832 59.685 383.521 -12.058 18.200 285.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4527.800S 2017-05-31T03:14:46.000+02:00 -18.72369 -14.03009 -14.01253 -13.99336 -9.99658 -9.95814 -9.94866 -9.93364 -9.92934 -9.92594 -9.92349 -9.92317 -9.92199 -9.92144 -9.91729 -9.91157 -9.90484 -9.90380 -9.90350 -9.90297 -9.89801 -0.93913 -0.87659 -0.86445 -0.82934 -0.77235 -0.74119 -0.71269 -0.69736 -0.69476 -0.67054 -0.65569 -0.60888 -0.59165 -0.58169 -0.57668 -0.54523 -0.53862 -0.51871 -0.49700 -0.47500 -0.45860 -0.45335 -0.43924 -0.42660 -0.41832 -0.41553 -0.41199 -0.40778 -0.39962 -0.39006 -0.38333 -0.37245 -0.36817 -0.36796 -0.36077 -0.35417 -0.35081 -0.33808 -0.32944 -0.32122 -0.31599 -0.31226 -0.31083 -0.30267 -0.29540 -0.29047 -0.26937 -0.24638 -0.22348 -0.22020 -0.21651 -0.20124 -0.19432 -0.17000 -0.08504 -0.06587 -0.03688 -0.03521 0.00418 0.07703 0.08147 0.08907 0.09290 0.09697 0.09986 0.10426 0.10969 0.11947 0.11990 0.12119 0.12666 0.13071 0.13428 0.14266 0.14920 0.15188 0.15592 0.15841 0.16232 0.16702 0.17159 0.17451 0.18159 0.18667 0.19167 0.20343 0.20758 0.21266 0.21604 0.22390 0.22609 0.23238 0.23915 0.24480 0.25487 0.26035 0.26782 0.27175 0.28011 0.28195 0.28754 0.29494 0.29805 0.30058 0.30732 0.31595 0.32037 0.32730 0.33046 0.33963 0.34082 0.34478 0.35408 0.35831 0.36262 0.36775 0.37002 0.37156 0.37425 0.38001 0.38182 0.39113 0.40304 0.40604 0.41280 0.41529 0.41877 0.42634 0.43499 0.43854 0.44835 0.45380 0.46663 0.47027 0.47828 0.48483 0.49351 0.50649 0.51906 0.52740 0.53490 0.55718 0.56066 0.56482 0.57948 0.59741 0.60477 0.61686 0.62783 0.63388 0.65279 0.66261 0.66718 0.68072 0.70055 0.72138 0.73331 0.74625 0.75948 0.78668 0.80607 0.83648 0.85475 0.87489 0.87949 0.88205 0.88402 0.90217 0.90651 0.91906 0.92446 0.92982 0.94156 0.95872 0.97679 0.99007 0.99752 1.00690 1.01942 1.03852 1.04938 1.06813 1.07456 1.08261 1.10920 1.12325 1.13561 1.15775 1.16644 1.17203 1.18169 1.19211 1.21638 1.24099 1.26136 1.26814 1.30901 1.33880 1.36985 1.39814 1.46675 1.48697 1.49642 1.52594 1.55092 1.70030 22.29773 22.33279 22.46260 22.50834 22.51268 22.54135 22.55929 22.58092 22.59873 22.61044 22.62837 22.63719 22.66851 22.67339 22.69311 22.72521 22.78004 31.51217 31.52834 31.54322 41.57056 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.303517 -0.094919 -0.128939 -0.063347 -0.354499 -0.350186 -0.399053 -0.393430 -0.484827 0.194184 0.449837 0.002986 -0.448771 -0.375042 -0.220406 -0.229170 -0.246633 -0.245625 -0.194336 -0.361044 -0.165038 0.205329 0.231153 0.212410 0.193774 0.215365 0.274133 0.262258 0.220769 0.195522 0.220719 0.232525 0.263364 0.224382 0.224435 0.286875 0.227053 0.243701 0.243954 0.234053 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 20 21 O N N N C C C C C C C C C C C C C C C C C -0.303517 -0.094919 -0.128939 -0.063347 0.081983 0.055997 0.090445 0.089598 -0.068586 0.194184 0.449837 0.002986 -0.216246 -0.111678 0.003976 -0.004735 0.040242 -0.018571 0.049365 -0.117090 0.069015 0.00000 7.54760531e-03 -1.07383179e+00 2.55168172e-02 2.69456452e+02 1.36539970e+01 1.95720525e+02 -3.98619793e+00 5.94033483e+00 1.46784662e+02 -14.6500 -0.9311 -0.0004 0.0002 0.0005 9.4294 20.4284 22.3984 32.6654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2617 22.2768 32.6305 42.9850 52.9000 75.4156 118.2422 160.7393 178.8421 200.3943 227.8438 257.4832 297.4537 315.3346 326.7607 346.1079 393.5065 402.8376 406.4442 409.5489 444.2792 468.6331 476.0389 525.0201 582.7588 605.1878 616.8653 617.9169 642.1298 680.8059 704.8973 712.4442 739.2870 750.5055 778.4698 807.4946 811.0258 843.1688 859.6388 875.2978 913.4637 914.8059 944.7238 968.3822 969.3864 982.0141 989.8076 995.4560 1000.3249 1009.3763 1011.1272 1024.6357 1026.8124 1042.4280 1051.7203 1075.4098 1085.3303 1093.5160 1129.5943 1140.4420 1158.7759 1164.0551 1169.7001 1180.0095 1182.0310 1196.5685 1211.5998 1238.3100 1262.4610 1280.3892 1281.7402 1294.6325 1312.6426 1317.6512 1333.7635 1341.2756 1358.9048 1365.3085 1376.7840 1393.1968 1407.0433 1417.7656 1440.2075 1446.5118 1452.5653 1455.7897 1462.4333 1466.3711 1474.2922 1482.6681 1535.7777 1564.4229 1578.1059 1594.2372 1614.1886 2849.4183 2861.5370 2873.5080 2975.4922 2985.7465 2987.4903 3029.1664 3049.3788 3100.2352 3110.5281 3112.9725 3122.6377 3129.5106 3135.8883 3145.2744 3147.3364 3161.5400 3168.0825 3184.9473 4.5782 4.2724 4.7046 4.0540 5.3765 5.1220 4.3172 4.0083 3.4682 4.9262 4.4678 3.8013 2.2455 2.7614 2.4630 4.4415 4.0453 3.0790 2.9075 2.6829 2.9797 3.1746 3.1425 5.4672 4.2647 3.4704 6.3993 6.7008 3.1902 4.6341 2.1832 5.1646 1.6294 1.7677 3.0619 3.8600 2.4747 1.5800 1.2485 3.8009 1.3276 1.4049 2.1603 1.9453 3.0070 1.3911 5.4798 1.4659 2.4189 1.8060 1.3587 2.5527 2.2924 2.1710 1.7477 1.6757 1.6182 2.0766 2.6471 3.4844 1.5533 1.3899 1.0616 1.1322 2.2811 1.0995 2.5550 1.5375 1.6898 1.4963 1.5599 1.4353 1.4147 6.1494 1.2987 1.3043 1.4408 1.3745 2.7318 2.3310 1.8841 2.2152 2.0695 1.1567 2.3696 1.1162 1.1204 1.1209 1.1684 1.9850 6.5697 6.2958 5.7084 6.1608 6.1390 1.0705 1.0708 1.0693 1.0677 1.0858 1.0675 1.0893 1.0895 1.0955 1.0957 1.0869 1.0863 1.0885 1.0915 1.0904 1.0955 1.1014 1.0977 1.0972 0.0011 0.0012 0.0030 0.0044 0.0089 0.0172 0.0356 0.0610 0.0654 0.1166 0.1367 0.1485 0.1171 0.1618 0.1549 0.3135 0.3691 0.2944 0.2830 0.2651 0.3465 0.4108 0.4196 0.8879 0.8533 0.7489 1.4347 1.5074 0.7750 1.2655 0.6391 1.5445 0.5247 0.5866 1.0932 1.4829 0.9590 0.6618 0.5436 1.7157 0.6527 0.6927 1.1360 1.0748 1.6649 0.7904 3.1631 0.8558 1.4261 1.0841 0.8184 1.5790 1.4241 1.3900 1.1390 1.1418 1.1231 1.4630 1.9900 2.6701 1.2289 1.1097 0.8558 0.9289 1.8778 0.9275 2.2098 1.3890 1.5868 1.4453 1.5099 1.4174 1.4362 6.2905 1.3612 1.3825 1.5676 1.5096 3.0509 2.6657 2.1976 2.6235 2.5291 1.4260 2.9458 1.3937 1.4119 1.4200 1.4963 2.5710 9.1296 9.0784 8.3760 9.2256 9.4244 5.1208 5.1663 5.2018 5.5697 5.7029 5.6136 5.8890 5.9692 6.2039 6.2459 6.2057 6.2406 6.2809 6.3238 6.3555 6.3936 6.4862 6.4910 6.5576 0.4625 0.3344 0.9457 0.4368 2.9386 3.5117 0.7879 3.1284 2.9049 4.4173 4.8585 1.1702 0.3810 5.9897 11.8788 0.5661 5.6783 4.3590 0.2977 1.8657 2.8054 16.3667 2.2241 0.7508 6.5023 3.8590 0.0872 14.8649 5.3572 26.8822 35.9132 2.5982 56.2445 41.4621 25.8578 4.1239 24.9156 1.5858 0.2563 0.9945 0.8913 5.9418 2.4416 1.2561 4.9264 1.3631 0.2082 14.5882 87.0902 5.5642 1.1776 21.5510 28.7754 2.1048 2.8398 12.7102 15.3493 8.8632 55.3653 20.1905 9.7244 23.9234 0.3664 1.8242 0.9259 4.5757 5.6725 16.6152 93.1664 5.6340 10.9720 65.6698 30.3158 0.5905 22.5274 0.1842 1.9285 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