Gaussian 09 GINC-KIMIK2023 CBGUSER 000133478 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:22,20,21,14,16,15,17,18,19,10,12,11,13,7,9,3,4,5,8,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s2;s6;s2s4;s7;s3;s5;s4;s8;s10;s11s14;s12;s13s16;s9;s9;s18;s19;s20s21;s7;s7;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19635.inp" -scrdir="/scratch/" chk=000133478.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133478 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 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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 1 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 5 6 25 6 8 4 5 10 8 12 11 7 9 23 24 13 18 19 14 26 15 27 16 28 17 29 15 30 31 17 32 33 20 34 21 35 22 36 22 37 38 1.4102 1.3773 1.0168 1.2917 1.4023 1.4868 1.4083 1.417 1.4096 1.4199 1.4147 1.5201 1.4926 1.0975 1.0969 1.4131 1.3944 1.3944 1.3962 1.089 1.3909 1.0888 1.3958 1.0892 1.3907 1.0895 1.3836 1.0858 1.0854 1.3817 1.0857 1.0853 1.3949 1.0867 1.3948 1.0867 1.3946 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 5 3 3 8 1 1 3 1 1 2 6 6 6 9 9 23 2 2 4 7 7 18 3 3 14 5 5 15 4 4 16 8 8 17 10 10 15 11 11 14 12 12 17 13 13 16 9 9 20 9 9 21 18 18 22 19 19 22 20 20 21 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 22 22 22 6 25 25 8 5 10 10 8 12 12 3 11 11 2 7 7 9 23 24 23 24 24 4 13 13 18 19 19 14 26 26 15 27 27 16 28 28 17 29 29 15 30 30 14 31 31 17 32 32 16 33 33 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 123.4587 113.5528 117.9293 123.1374 123.1548 119.6147 117.1367 124.4305 118.6411 116.9162 123.6151 116.5398 119.6266 131.4188 113.8557 114.7252 110.1679 109.4979 110.0871 110.4479 110.7105 105.8418 126.8453 113.7416 119.4129 119.9541 119.9701 120.0757 122.4658 120.6023 116.9309 121.6914 119.9409 118.3348 122.7797 120.6148 116.6015 122.1426 119.5786 118.2742 119.6922 120.039 120.2673 119.2697 120.2833 120.43 119.5459 120.0951 120.3589 119.1411 120.3345 120.5204 119.9619 120.7734 119.2647 119.9556 120.798 119.2464 120.0014 120.0004 119.9982 120.0043 120.0003 119.9954 120.0011 120.0072 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 25 25 5 5 25 25 8 8 6 6 5 5 10 10 4 4 10 10 4 4 5 5 3 3 12 12 3 3 8 8 1 1 3 3 1 1 1 2 2 2 6 6 23 23 24 24 2 2 4 4 7 7 19 19 7 7 18 18 3 3 26 26 5 5 27 27 4 4 28 28 8 8 29 29 10 10 30 30 12 12 32 32 9 9 34 34 9 9 35 35 18 18 36 36 19 19 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 6 6 6 6 6 6 8 8 4 4 4 4 5 5 5 5 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 11 3 11 2 7 2 7 1 7 4 13 8 12 8 12 1 11 1 11 14 26 14 26 2 13 2 13 16 28 16 28 15 27 15 27 9 23 24 9 23 24 18 19 18 19 18 19 17 29 17 29 20 34 20 34 21 35 21 35 15 30 15 30 14 31 14 31 17 32 17 32 16 33 16 33 11 31 11 31 13 33 13 33 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 35.6457 -138.9512 -170.1292 15.2739 -39.3661 140.8216 167.4521 -12.3602 -9.7372 170.0739 33.5648 -146.5496 -36.5476 142.1352 147.0766 -34.2406 13.0397 -172.5215 -170.5007 3.9381 173.5695 -6.049 -3.0212 177.3602 1.4971 -178.3827 -177.2064 2.9138 178.8839 -1.8706 -2.3346 176.911 172.6166 -5.2584 -2.2077 179.9172 -88.458 149.8828 33.9173 91.697 -29.9622 -145.9277 -89.9728 89.9935 31.1203 -148.9134 148.0202 -32.0135 178.3661 -0.842 -1.739 179.0529 179.9873 0.0505 0.021 -179.9157 -179.9801 0.0091 -0.0139 179.9753 0.1825 -179.3662 179.8142 0.2655 -0.7191 -179.2246 177.189 -1.3166 0.411 -179.6868 -178.8628 1.0393 -0.254 -179.5265 178.964 -0.3084 1.7186 -179.778 -178.7337 -0.2304 0.9156 -179.8133 -178.9863 0.2848 -0.0155 -179.9817 179.9222 -0.0439 0.0012 179.9818 -179.9881 -0.0075 0.0029 -179.985 179.969 -0.0189 0.0043 179.9922 -179.9763 0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 12056 LenP2D= 38817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.74D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00132 0.00487 0.01223 0.01615 0.01642 0.01724 0.01786 0.01827 0.01908 0.01996 0.01999 0.02025 0.02028 0.02068 0.02077 0.02126 0.02152 0.02154 0.02158 0.02158 0.02160 0.02166 0.02192 0.02200 0.02215 0.02225 0.02233 0.02268 0.02280 0.02351 0.02482 0.02755 0.04709 0.06289 0.10282 0.13753 0.14223 0.15187 0.15981 0.15990 0.15997 0.15998 0.16000 0.16002 0.16003 0.16006 0.16012 0.16029 0.16056 0.16297 0.20920 0.21921 0.22000 0.22006 0.22006 0.22041 0.22568 0.22766 0.23426 0.23621 0.24404 0.24606 0.24824 0.25133 0.26411 0.27406 0.31135 0.33860 0.34070 0.34434 0.34645 0.34879 0.34915 0.34972 0.35180 0.35203 0.35268 0.35271 0.35290 0.35309 0.35332 0.35355 0.35394 0.36309 0.38665 0.40213 0.40882 0.41545 0.42221 0.42290 0.42586 0.43376 0.43882 0.44609 0.44864 0.45311 0.45515 0.45589 0.46249 0.46395 0.46542 0.46777 0.47288 0.47597 0.47951 0.49700 0.68584 RFO step: Lambda=-5.58759618D-09. 1 2 0.00033324 0.00000006 0.00000020 0.00000020 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 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 2.70492 2.66781 1.93720 2.46922 2.69496 2.83290 2.69681 2.68826 2.71115 2.68866 2.67997 2.89702 2.88284 2.08500 2.09595 2.68627 2.68451 2.67928 2.66613 2.06923 2.66333 2.07400 2.66532 2.07010 2.66093 2.06790 2.66727 2.06887 2.06964 2.66953 2.06982 2.07007 2.66681 2.07307 2.67403 2.07415 2.67557 2.07083 2.67021 2.07087 2.07056 2.17975 1.97340 1.97830 2.19097 2.16356 2.07811 2.04050 2.16512 2.06370 2.05393 2.14514 2.03519 2.10279 2.23163 1.99463 2.05490 2.00958 1.84000 1.88860 1.94710 1.91378 1.85728 2.22619 1.97478 2.08220 2.10167 2.11161 2.06988 2.14176 2.06711 2.07427 2.11467 2.07726 2.09114 2.13727 2.07318 2.07237 2.12709 2.03757 2.11850 2.08292 2.09508 2.10518 2.08135 2.09316 2.10840 2.08445 2.09313 2.10560 2.08004 2.09682 2.10631 2.10669 2.08229 2.09421 2.10937 2.08467 2.08909 2.09855 2.09114 2.09349 2.09507 2.09218 2.09594 2.08679 2.09802 2.09837 0.72507 -2.40444 -3.02214 0.13153 -0.71312 2.49906 3.03555 -0.03546 -0.15566 2.91323 0.51632 -2.62265 -0.60175 2.57256 2.58963 -0.51925 0.12646 -3.02767 -3.06394 0.06512 3.03351 -0.11836 -0.06178 3.06954 0.09209 -3.05226 -3.08204 0.05679 3.08132 -0.08987 -0.02967 3.08233 3.11072 -0.01452 -0.01910 3.13885 -0.79215 -2.94601 1.35557 2.41240 0.25854 -1.72307 -0.96266 2.18529 1.13328 -2.00196 -3.09691 0.05104 3.09273 -0.04213 -0.04648 3.10185 -3.13149 0.01113 0.00390 -3.13667 3.12982 -0.00099 -0.00554 -3.13634 0.01060 -3.13448 -3.12068 0.01743 -0.03419 3.13269 3.09092 -0.02539 -0.01025 3.13191 -3.12226 0.01990 0.00594 -3.13106 3.14049 0.00349 0.03830 -3.12880 -3.09979 0.01629 0.02247 -3.12374 -3.11969 0.01729 -0.00048 3.14021 3.14007 -0.00242 0.00376 -3.13599 3.13454 -0.00521 -0.00138 3.13950 3.14111 -0.00119 -0.00024 -3.14112 3.13950 -0.00138 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 0.00005 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00004 0.00006 -0.00002 0.00003 -0.00002 0.00004 0.00001 -0.00006 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00006 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0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00006 -0.00004 -0.00005 0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00003 0.00004 -0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00001 0.00005 0.00003 -0.00005 -0.00003 0.00003 -0.00003 0.00000 0.00004 -0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00029 0.00038 0.00055 0.00064 -0.00016 -0.00021 -0.00042 -0.00047 0.00001 0.00007 -0.00004 -0.00019 0.00002 0.00017 -0.00019 -0.00004 -0.00020 -0.00030 0.00000 -0.00009 0.00018 0.00019 -0.00001 0.00000 0.00008 0.00025 -0.00006 0.00010 -0.00017 -0.00012 -0.00003 0.00001 0.00003 0.00006 0.00012 0.00015 0.00028 0.00024 0.00026 0.00023 0.00020 0.00021 -0.00006 -0.00004 -0.00004 -0.00002 -0.00009 -0.00007 0.00004 0.00007 -0.00010 -0.00007 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00009 0.00005 0.00008 0.00004 -0.00003 -0.00003 -0.00007 -0.00006 -0.00004 0.00000 -0.00009 -0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00006 -0.00007 -0.00003 -0.00003 0.00004 0.00005 0.00000 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 2.70484 2.66781 1.93719 2.46925 2.69495 2.83288 2.69683 2.68825 2.71115 2.68869 2.67998 2.89700 2.88289 2.08499 2.09594 2.68630 2.68449 2.67929 2.66613 2.06923 2.66332 2.07400 2.66530 2.07011 2.66091 2.06791 2.66727 2.06887 2.06964 2.66955 2.06982 2.07006 2.66681 2.07307 2.67405 2.07414 2.67557 2.07083 2.67021 2.07087 2.07055 2.17977 1.97346 1.97836 2.19093 2.16351 2.07815 2.04053 2.16514 2.06370 2.05390 2.14511 2.03523 2.10278 2.23157 1.99469 2.05490 2.00960 1.83999 1.88864 1.94713 1.91372 1.85725 2.22622 1.97475 2.08221 2.10171 2.11157 2.06990 2.14174 2.06713 2.07427 2.11466 2.07724 2.09117 2.13729 2.07317 2.07236 2.12710 2.03752 2.11854 2.08293 2.09509 2.10516 2.08136 2.09316 2.10839 2.08446 2.09313 2.10560 2.08003 2.09685 2.10631 2.10668 2.08231 2.09420 2.10937 2.08466 2.08910 2.09856 2.09114 2.09348 2.09506 2.09218 2.09594 2.08679 2.09802 2.09838 0.72536 -2.40406 -3.02159 0.13218 -0.71328 2.49885 3.03512 -0.03593 -0.15565 2.91329 0.51628 -2.62284 -0.60172 2.57273 2.58945 -0.51928 0.12626 -3.02796 -3.06393 0.06503 3.03369 -0.11817 -0.06178 3.06954 0.09218 -3.05202 -3.08210 0.05689 3.08115 -0.08999 -0.02970 3.08234 3.11075 -0.01446 -0.01899 3.13899 -0.79187 -2.94577 1.35583 2.41263 0.25873 -1.72285 -0.96272 2.18525 1.13323 -2.00198 -3.09700 0.05097 3.09277 -0.04205 -0.04658 3.10178 -3.13148 0.01112 0.00388 -3.13670 3.12980 -0.00100 -0.00553 -3.13633 0.01068 -3.13443 -3.12060 0.01747 -0.03423 3.13266 3.09085 -0.02545 -0.01030 3.13190 -3.12235 0.01985 0.00597 -3.13104 3.14048 0.00347 0.03824 -3.12888 -3.09982 0.01625 0.02252 -3.12369 -3.11969 0.01729 -0.00047 3.14021 3.14011 -0.00240 0.00376 -3.13598 3.13453 -0.00522 -0.00139 3.13949 3.14112 -0.00118 -0.00024 -3.14112 3.13950 -0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001428 0.000333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252307e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 5 6 25 6 8 4 5 10 8 12 11 7 9 23 24 13 18 19 14 26 15 27 16 28 17 29 15 30 31 17 32 33 20 34 21 35 22 36 22 37 38 1.4314 1.4117 1.0251 1.3067 1.4261 1.4991 1.4271 1.4226 1.4347 1.4228 1.4182 1.533 1.5255 1.1033 1.1091 1.4215 1.4206 1.4178 1.4109 1.095 1.4094 1.0975 1.4104 1.0955 1.4081 1.0943 1.4115 1.0948 1.0952 1.4127 1.0953 1.0954 1.4112 1.097 1.415 1.0976 1.4159 1.0958 1.413 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 4 4 5 3 3 8 1 1 3 1 1 2 6 6 6 9 9 23 2 2 4 7 7 18 3 3 14 5 5 15 4 4 16 8 8 17 10 10 15 11 11 14 12 12 17 13 13 16 9 9 20 9 9 21 18 18 22 19 19 22 20 20 21 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 22 22 22 6 25 25 8 5 10 10 8 12 12 3 11 11 2 7 7 9 23 24 23 24 24 4 13 13 18 19 19 14 26 26 15 27 27 16 28 28 17 29 29 15 30 30 14 31 31 17 32 32 16 33 33 20 34 34 21 35 35 22 36 36 22 37 37 21 38 38 124.8906 113.0676 113.3485 125.5334 123.9631 119.0671 116.9121 124.0523 118.2411 117.6813 122.9075 116.6078 120.4811 127.863 114.2839 117.737 115.1407 105.4241 108.2087 111.5606 109.6513 106.4143 127.5516 113.1468 119.3015 120.4168 120.9866 118.5956 122.714 118.4364 118.847 121.1616 119.0182 119.8136 122.4564 118.7843 118.7381 121.8733 116.7441 121.3814 119.3424 120.0394 120.6179 119.2524 119.9291 120.8024 119.4304 119.9274 120.6421 119.1775 120.1391 120.6828 120.7046 119.3062 119.9891 120.8582 119.443 119.6959 120.2383 119.8133 119.9484 120.0385 119.8728 120.0886 119.5642 120.208 120.2279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 25 25 5 5 25 25 8 8 6 6 5 5 10 10 4 4 10 10 4 4 5 5 3 3 12 12 3 3 8 8 1 1 3 3 1 1 1 2 2 2 6 6 23 23 24 24 2 2 4 4 7 7 19 19 7 7 18 18 3 3 26 26 5 5 27 27 4 4 28 28 8 8 29 29 10 10 30 30 12 12 32 32 9 9 34 34 9 9 35 35 18 18 36 36 19 19 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 6 6 6 6 6 6 8 8 4 4 4 4 5 5 5 5 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 11 3 11 2 7 2 7 1 7 4 13 8 12 8 12 1 11 1 11 14 26 14 26 2 13 2 13 16 28 16 28 15 27 15 27 9 23 24 9 23 24 18 19 18 19 18 19 17 29 17 29 20 34 20 34 21 35 21 35 15 30 15 30 14 31 14 31 17 32 17 32 16 33 16 33 11 31 11 31 13 33 13 33 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 41.5432 -137.7645 -173.1561 7.5362 -40.8589 143.1856 173.9239 -2.0316 -8.9189 166.9156 29.5829 -150.2669 -34.4775 147.3967 148.3752 -29.7506 7.2455 -173.4727 -175.5506 3.7311 173.8073 -6.7814 -3.5395 175.8718 5.2765 -174.8818 -176.588 3.2537 176.5466 -5.1491 -1.6999 176.6044 178.2312 -0.8318 -1.0944 179.8426 -45.3866 -168.794 77.6686 138.2204 14.813 -98.7245 -55.1563 125.2078 64.932 -114.7039 -177.4398 2.9243 177.2006 -2.4136 -2.6629 177.7229 -179.4212 0.6377 0.2233 -179.7178 179.3252 -0.0567 -0.3172 -179.6991 0.6071 -179.5923 -178.8018 0.9988 -1.959 179.4898 177.0966 -1.4546 -0.5874 179.445 -178.8924 1.14 0.3402 -179.3967 179.9366 0.1998 2.1945 -179.2673 -177.6049 0.9333 1.2876 -178.977 -178.745 0.9904 -0.0277 179.9207 179.913 -0.1385 0.2153 -179.6788 179.5957 -0.2985 -0.079 179.8801 179.9726 -0.0683 -0.0137 -179.9728 179.8802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:22,20,21,14,16,15,17,18,19,10,12,11,13,7,9,3,4,5,8,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s2;s6;s2s4;s7;s3;s5;s4;s8;s10;s11s14;s12;s13s16;s9;s9;s18;s19;s20s21;s7;s7;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432932 0.000000 2.484135 3.093073 0.000000 3.015488 2.514802 1.486800 0.000000 1.410215 3.101006 1.408290 2.546393 0.000000 1.377276 1.291682 3.033700 3.022149 2.455049 0.000000 2.429236 2.371036 4.470515 4.523547 3.677426 1.520135 0.000000 2.978645 1.402323 2.562721 1.409610 3.141064 2.369663 3.706440 0.000000 3.189338 3.172949 4.890022 5.175794 4.107127 2.470465 1.492597 4.492150 0.000000 3.732273 4.397001 1.417033 2.510143 2.410748 4.368141 5.732579 3.765441 5.929605 0.000000 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41.6714 23.3281 -5.9011 8.0465 19.1076 -5674.7385 -2495.5078 -711.9425 -164.5362 83.5592 -46.8660 -23.0922 20.2133 10.4024 -1356.7906 -1066.4132 -576.9260 17.2811 -34.4056 42.1620 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 0 268.2273999999999 AuxInfo=1/0/N:22,20,21,14,16,15,17,18,19,10,12,11,13,7,9,3,4,5,8,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s2;s6;s2s4;s7;s3;s5;s4;s8;s10;s11s14;s12;s13s16;s9;s9;s18;s19;s20s21;s7;s7;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442294 0.000000 2.510972 3.147148 0.000000 3.046431 2.566336 1.499108 0.000000 1.431380 3.131558 1.427091 2.583459 0.000000 1.411746 1.306657 3.128127 3.111892 2.520645 0.000000 2.474542 2.433543 4.594330 4.633677 3.760765 1.533034 0.000000 3.007532 1.426111 2.591184 1.434678 3.178443 2.430457 3.791078 0.000000 2.948580 3.661541 5.115201 5.543757 4.022439 2.581591 1.525535 4.956285 0.000000 3.769276 4.472874 1.422566 2.518567 2.428590 4.479983 5.891070 3.799676 6.221626 0.000000 2.424550 4.453045 2.470032 3.868229 1.418181 3.658323 4.597714 4.582832 4.406448 2.791915 0.000000 4.373043 3.807869 2.508014 1.422780 3.780231 4.482602 5.989523 2.445225 6.957083 2.934353 4.910808 0.000000 4.331378 2.376604 3.868617 2.464790 4.580317 3.575471 4.700070 1.421510 6.026887 4.924870 5.986750 2.792305 0.000000 4.261274 5.486587 2.486685 3.834895 2.833299 5.215229 6.465813 5.039978 6.486017 1.410857 2.433657 4.301095 6.257669 0.000000 3.735474 5.483209 2.871555 4.365481 2.462941 4.884796 5.917824 5.360947 5.693679 2.436058 1.409371 5.128097 6.710426 1.411458 0.000000 5.365854 4.263150 3.826866 2.483437 5.018463 5.192213 6.597118 2.847549 7.750402 4.311887 6.240968 1.410427 2.432666 5.692020 6.530155 0.000000 5.353002 3.702823 4.363851 2.868287 5.347576 4.826228 6.048806 2.473328 7.347840 5.147475 6.701471 2.437816 1.408105 6.545293 7.220111 1.412656 0.000000 3.412834 4.037440 5.044169 5.654561 4.054916 3.141845 2.557284 5.224056 1.420580 5.921937 4.236949 7.068518 6.370293 6.057285 5.309215 7.952731 7.648238 0.000000 3.801094 4.883199 6.159455 6.673042 4.910636 3.714544 2.562143 6.143863 1.417816 7.238441 5.051635 8.060942 7.197346 7.345020 6.359710 8.879268 8.499151 2.440546 0.000000 4.502007 5.423564 6.030630 6.839145 4.957781 4.479988 3.857981 6.551673 2.461070 6.710384 4.757043 8.233820 7.741917 6.573144 5.662305 9.207760 8.988710 1.411215 2.819944 0.000000 4.808009 6.084513 6.995623 7.707952 5.684201 4.903669 3.865507 7.311462 2.463863 7.901830 5.499871 9.105443 8.440646 7.780886 6.661906 10.024257 9.728215 2.823731 1.415038 2.444474 0.000000 5.105428 6.313237 6.942256 7.783843 5.707676 5.217810 4.375088 7.490223 2.849598 7.667606 5.369151 9.185815 8.682214 7.429401 6.340993 10.174940 9.949636 2.451245 2.449643 1.415850 1.413017 0.000000 3.356534 2.453109 5.129559 4.945129 4.521793 2.113589 1.103334 3.872682 2.186708 6.412559 5.455509 6.247977 4.537787 7.107934 6.699802 6.678759 5.941039 2.917556 3.263962 4.239315 4.488773 4.883711 0.000000 2.870452 3.001019 5.159676 5.101891 4.286392 2.154761 1.109128 4.235122 2.166899 6.515284 5.117048 6.371565 5.003105 7.097806 6.495411 6.895406 6.304018 3.464258 2.634655 4.627537 4.047539 4.864545 1.771756 0.000000 1.025124 3.278012 3.372307 4.051972 2.061452 2.047201 2.490971 4.001223 2.545151 4.489609 2.493644 5.346622 5.283729 4.718628 3.901443 6.354951 6.333042 3.170381 3.072792 4.068893 3.997924 4.424224 3.540690 2.726386 0.000000 4.665439 4.931942 2.169376 2.698063 3.420289 5.190870 6.651450 4.019868 7.101014 1.094989 3.886386 2.627006 4.902678 2.163384 3.422648 3.874508 4.863570 6.770368 8.192389 7.603061 8.898337 8.635204 7.053287 7.288103 5.469679 0.000000 2.611396 4.886602 3.456462 4.751528 2.173898 3.859862 4.461041 5.267693 3.988833 3.889101 1.097515 5.871916 6.674159 3.429335 2.174615 7.155716 7.505925 3.906232 4.365393 4.224140 4.656235 4.592712 5.415959 4.890874 2.228043 4.983285 0.000000 4.853249 4.720410 2.685843 2.173770 3.998454 5.221774 6.752509 3.437801 7.583466 2.615495 4.885371 1.095451 3.887419 3.845988 4.830677 2.162189 3.423891 7.622372 8.630500 8.682508 9.585105 9.611634 7.114361 7.138116 5.755925 2.134404 5.905616 0.000000 4.749890 2.497440 4.733310 3.436205 5.248577 3.727162 4.537250 2.148992 5.946413 5.866176 6.655079 3.885995 1.094288 7.154645 7.497926 3.436497 2.187462 6.373134 7.095193 7.775111 8.382012 8.682420 4.157165 4.780904 5.615393 5.902888 7.230065 4.981188 0.000000 5.355476 6.489683 3.469873 4.692635 3.927794 6.283471 7.531419 5.956858 7.504620 2.176130 3.431960 4.932780 7.092902 1.094797 2.182848 6.272965 7.243420 6.979929 8.353890 7.391018 8.705169 8.259631 8.143019 8.186206 5.793497 2.487290 4.342378 4.309120 8.026171 0.000000 4.598197 6.486440 3.966592 5.459754 3.451289 5.789653 6.678043 6.439831 6.251514 3.436015 2.173948 6.186810 7.799366 2.185148 1.095207 7.594148 8.312181 5.794087 6.755127 5.896206 6.846990 6.438866 7.501062 7.235235 4.575554 4.335570 2.501581 5.816967 8.569973 2.529927 0.000000 6.370460 5.357489 4.682533 3.467306 5.930993 6.270632 7.681464 3.942565 8.830344 4.941280 7.070843 2.174960 3.431883 6.266621 7.219971 1.095304 2.184608 9.020249 9.941817 10.254461 11.079166 11.224259 7.767005 7.947842 7.342929 4.339343 8.021197 2.483676 4.355408 6.709295 8.246382 0.000000 6.353936 4.551059 5.458821 3.963619 6.426645 5.724963 6.827571 3.461080 8.191931 6.208444 7.790032 3.436738 2.175247 7.611976 8.313316 2.185148 1.095433 8.534230 9.330514 9.898523 10.597841 10.856358 6.607768 7.017968 7.312499 5.853510 8.576976 4.334918 2.527990 8.274038 9.404767 2.529939 0.000000 3.389259 3.543292 4.539309 5.060486 3.816777 2.943788 2.753432 4.628802 2.178788 5.359128 4.178456 6.438714 5.742183 5.630580 5.116273 7.285238 6.982619 1.097022 3.434504 2.177753 3.920752 3.444719 2.881211 3.821822 3.470115 6.096549 4.129088 7.019031 5.780230 6.517764 5.716321 8.341597 7.861348 0.000000 4.066835 5.101688 6.552671 6.931423 5.320329 3.962296 2.765244 6.332666 2.178261 7.724253 5.569337 8.263854 7.280721 7.907848 6.935305 8.996694 8.561370 3.436414 1.097592 3.917516 2.178503 3.441803 3.480914 2.372247 3.319809 8.668984 4.887862 8.863296 7.125016 8.950040 7.365537 10.040399 9.338242 4.342604 0.000000 5.175876 5.985253 6.324592 7.202603 5.386643 5.173348 4.731104 7.012054 3.450872 6.812202 5.076574 8.550415 8.204883 6.578759 5.750237 9.555096 9.398571 2.174882 3.915774 1.095837 3.438348 2.180508 5.007773 5.595211 4.856956 7.643187 4.652643 8.941702 8.282751 7.278849 5.900140 10.573865 10.316300 2.504370 5.013348 0.000000 5.643281 7.022939 7.895931 8.621601 6.539117 5.814998 4.739873 8.238357 3.452998 8.795704 6.271323 9.998066 9.348099 8.609247 7.415407 10.917354 10.625580 3.919574 2.178980 3.439764 1.095858 2.179480 5.377928 4.726103 4.750556 9.819484 5.336982 10.452622 9.273324 9.519103 7.508819 11.960598 11.483129 5.016596 2.504609 4.347041 0.000000 6.089063 7.372224 7.810127 8.740571 6.573918 6.281485 5.470766 8.517946 3.945287 8.417174 6.064934 10.126460 9.732482 8.036241 6.895112 11.161090 10.982918 3.444231 3.443987 2.183174 2.180834 1.095691 5.958211 5.939935 5.379860 9.390570 5.236750 10.494237 9.751555 8.782755 6.834814 12.197346 11.903692 4.349796 4.347959 2.514202 2.514028 0.000000 0.4981024 0.1887621 0.1459586 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 69888 LenC2= 11920 LenP2D= 38312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.681555524770 -879.741060976751 -0.059505451981 -879.904461162195 -0.163400185445 -879.445030902424 0.459430259772 -879.990995591374 -0.545964688950 -880.024798068276 -0.033802476903 -880.027860493296 -0.003062425019 -880.027966318586 -0.000105825290 -880.027983226993 -0.000016908407 -880.027652692947 0.000330534046 -880.027652742831 -0.000000049884 -880.027653435628 -0.000000692797 -880.027653834007 -0.000000398379 -880.027653894299 -0.000000060291 -880.027653897750 -0.000000003451 -880.027653897955 -0.000000000206 -880.027653898010 -0.000000000055 -880.027653898008 0.000000000002 -880.027653898 18 8.766648700510e+02 -5.299811026500e+03 1.915633111041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16570203e-01 -8.15506268e-01 -4.55307685e-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 7 7 6 6 6 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 -0.013573685 -0.009618207 -0.006441884 -0.004540573 0.004819134 0.003803681 -0.006897164 0.002535075 0.006981326 -0.014360396 -0.007431153 0.000503295 0.006182457 -0.016074128 0.003627275 0.025840057 0.021617250 -0.011293701 -0.002576002 0.006025412 -0.011865443 -0.003218241 0.011233914 0.004715371 -0.002495753 0.003351170 -0.009625610 -0.005619298 0.003626501 0.001153688 0.005360347 0.004898183 -0.006977766 0.000415498 -0.009902165 0.002847387 0.005116272 0.009247417 -0.001102619 -0.011113253 -0.003245976 0.012703537 0.007745737 -0.010427063 -0.007459546 -0.013508475 -0.011581487 0.003351949 0.000536667 0.016239960 -0.001621219 -0.000040456 0.009739339 0.007572503 0.003085921 -0.008957233 -0.001416432 0.001477615 0.006587415 0.008337997 0.004937352 -0.010991287 -0.001185447 0.009505664 -0.004535778 0.008839323 -0.004337232 0.002018845 0.002184258 0.001599933 -0.004808191 -0.006468192 0.005112601 0.002527330 -0.002503087 -0.002988432 0.005823767 0.001623169 0.004862563 0.001129274 -0.004805410 0.001573205 -0.006608286 -0.000142241 0.006989039 -0.000059769 -0.000518118 -0.002229424 -0.003718814 0.004618859 0.002695377 -0.006090264 -0.001652895 -0.006596680 -0.001310961 0.001147700 -0.002638053 0.006515606 0.000383709 -0.004626623 0.004324404 -0.001500097 -0.001561680 -0.003082328 -0.006729948 0.001519165 0.004000588 0.005085771 0.003517040 -0.005880386 -0.000587255 0.004848909 -0.001937108 0.004416112 0.025840057 0.007062107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.044333572317 -880.044342162842 -0.000008590524 -880.044341917922 0.000000244920 -880.044342217492 -0.000000299570 -880.044342224543 -0.000000007051 -880.044342227064 -0.000000002521 -880.044342227159 -0.000000000095 -880.044342227156 0.000000000003 -880.044342227 8 8.754582198729e+02 -5.245606242587e+03 1.889163702912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.031309 -13.980820 -9.981047 -9.956480 -9.935396 -9.925026 -9.921776 -9.916546 -9.915015 -9.914143 -9.913890 -9.913595 -9.912641 -9.910838 -9.910742 -9.909954 -9.906938 -9.904584 -9.901351 -9.901181 -9.900221 -9.894689 -0.894836 -0.826103 -0.789785 -0.782390 -0.757288 -0.718721 -0.705244 -0.683735 -0.681343 -0.664293 -0.650789 -0.636535 -0.584363 -0.565913 -0.553785 -0.543928 -0.534416 -0.530437 -0.515314 -0.481686 -0.470005 -0.462509 -0.447190 -0.424427 -0.419148 -0.415076 -0.409356 -0.401938 -0.394985 -0.383433 -0.379266 -0.377606 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57.406142 57.405600 57.405931 57.403251 57.399559 57.394276 57.395493 57.396872 57.391555 57.402049 57.396159 57.381695 57.385577 57.378375 80.072613 80.067538 8.754582198729D+02 PT6958.900S Sat Jul 8 13:17:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N C C C 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 -0.413684 -0.000099 0.254392 0.265740 0.314582 0.024033 -0.744330 0.043762 0.520146 -0.395884 -0.414655 -0.400499 -0.379272 -0.269902 -0.234287 -0.268041 -0.228194 -0.393386 -0.392101 -0.233487 -0.237970 -0.245570 0.256840 0.209246 0.298928 0.248443 0.218026 0.241490 0.256390 0.234636 0.235894 0.232311 0.235418 0.256864 0.212540 0.230971 0.228238 0.232470 0.00000 -9.92503 -9.92178 -9.91655 -9.91502 -9.91414 -9.91389 -9.91360 -9.91264 -9.91084 -9.91074 -9.90995 -9.90694 -9.90458 -9.90135 -9.90118 -9.90022 -9.89469 -0.89484 -0.82610 -0.78979 -0.78239 -0.75729 -0.71872 -0.70524 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.89727 0.83395 0.06308 0.11413 0.20641 1.17441 0.81413 0.75546 0.53553 0.88654 0.90690 0.81055 0.06066 0.14270 0.14570 1.17439 0.81413 0.75211 0.54023 0.93713 0.90636 0.76679 0.15259 -0.01427 0.24002 1.17441 0.81414 0.75481 0.53600 0.92325 0.92359 0.75898 0.03478 0.07144 0.24120 1.17439 0.81403 0.75142 0.56365 0.89479 0.80132 0.91651 0.14926 0.19244 0.11111 1.17440 0.81406 0.75103 0.55954 0.87881 0.80382 0.92778 0.10644 0.21523 0.21865 1.17442 0.81414 0.75612 0.52732 0.87380 0.79379 0.93523 0.02430 0.18275 0.14291 1.17442 0.81415 0.75556 0.52329 0.88670 0.79632 0.91930 0.13935 0.19085 0.02198 1.17442 0.81417 0.75513 0.53839 0.89000 0.80327 0.90843 0.14337 0.21779 0.00150 0.50464 0.22798 0.50819 0.25920 0.49771 0.19478 0.51672 0.24122 0.51462 0.25946 0.51716 0.24539 0.51318 0.22786 0.51590 0.25488 0.51574 0.25418 0.51625 0.25713 0.51606 0.25429 0.51413 0.23968 0.51607 0.24630 0.51564 0.25434 0.51591 0.25560 0.51560 0.25313 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 N N C C C 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 -0.427502 -0.034039 0.256497 0.290512 0.297968 -0.014039 -0.655562 0.032306 0.470338 -0.384598 -0.408080 -0.393831 -0.368631 -0.275888 -0.232577 -0.269492 -0.232594 -0.368928 -0.449751 -0.224780 -0.221925 -0.246474 0.267375 0.232616 0.307505 0.242064 0.225917 0.237451 0.258965 0.229216 0.230081 0.226621 0.229656 0.246189 0.237628 0.230023 0.228495 0.231268 0.00000 7.15420185e-01 -8.13021640e-01 -1.46512604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8184 -2.0665 -0.3724 2.7777 -111.5350 -124.1183 -124.6045 -4.4728 -5.1015 -5.5501 8.5509 -4.0324 -4.5185 -4.4728 -5.1015 -5.5501 -17.6561 -14.4671 -4.5406 -13.7565 -23.2970 -2.5863 30.3457 -6.4851 6.8731 9.3034 -6399.9728 -2236.8106 -699.6701 -16.1195 66.5148 176.2061 243.1385 79.3862 330.8301 -1522.1565 -1242.0291 -508.6158 40.0433 26.1507 113.6956 0 -880.0443422 7.671E-9 7.919E-6 6.3574048,-2.9979751,-3.3594297,-3.3253974,-3.7928556,-4.1263374 C01 [X(C20H16N2)] 0.7154202 -0.8130216 -0.1465126 @ -0.000008351 -0.000003303 0.000029123 -0.000017851 0.000015889 -0.000002530 -0.000018220 -0.000011736 0.000001800 0.000019873 -0.000005136 0.000001034 0.000020602 0.000016499 -0.000028303 0.000013457 -0.000016810 -0.000005882 -0.000011964 0.000008187 0.000000690 0.000010783 -0.000017259 -0.000004278 0.000008670 -0.000010286 0.000011375 0.000000243 0.000007108 0.000001845 0.000002507 -0.000005400 0.000007523 -0.000008949 0.000007034 -0.000003663 -0.000019854 0.000007698 0.000006940 0.000003106 -0.000000881 -0.000000797 0.000001493 0.000001246 -0.000000318 0.000000285 -0.000014830 0.000002322 0.000008422 0.000008545 -0.000000861 -0.000005103 0.000004846 -0.000004637 -0.000003769 0.000006265 -0.000006346 -0.000000283 0.000001262 0.000000503 0.000005701 -0.000000594 0.000002387 0.000001624 0.000002849 -0.000000899 -0.000002613 -0.000000414 -0.000003831 0.000003586 0.000003497 0.000002678 -0.000009002 0.000000292 -0.000009350 0.000001543 -0.000005993 0.000000922 0.000001574 0.000003740 0.000001037 -0.000001761 -0.000001697 -0.000000303 0.000001238 -0.000002340 -0.000000345 0.000001580 -0.000002547 -0.000002579 0.000001867 0.000000528 0.000000486 0.000000128 -0.000003395 -0.000000620 -0.000001980 -0.000004541 0.000001512 0.000002588 0.000000706 0.000000436 -0.000001798 0.000003007 0.000002630 0.000001070 0.000001363 -0.000000959 0.000000040 0.000003180 0.000001324 -0.000000482 0.000003421 -0.000000066 268.2273999999999 AuxInfo=1/0/N:22,20,21,14,16,15,17,18,19,10,12,11,13,7,9,3,4,5,8,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s2;s6;s2s4;s7;s3;s5;s4;s8;s10;s11s14;s12;s13s16;s9;s9;s18;s19;s20s21;s7;s7;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000133478 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:22,20,21,14,16,15,17,18,19,10,12,11,13,7,9,3,4,5,8,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s2;s6;s2s4;s7;s3;s5;s4;s8;s10;s11s14;s12;s13s16;s9;s9;s18;s19;s20s21;s7;s7;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20580.inp" -scrdir="/scratch/" chk=000133478-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000133478 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 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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| 0.000130 0.000040 0.127375 0.028096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.867608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.9400384203 252 592 252 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:22,20,21,14,16,15,17,18,19,10,12,11,13,7,9,3,4,5,8,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s2;s6;s2s4;s7;s3;s5;s4;s8;s10;s11s14;s12;s13s16;s9;s9;s18;s19;s20s21;s7;s7;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442293 0.000000 2.510972 3.147148 0.000000 3.046430 2.566336 1.499108 0.000000 1.431379 3.131558 1.427090 2.583459 0.000000 1.411745 1.306657 3.128127 3.111893 2.520645 0.000000 2.474543 2.433543 4.594330 4.633678 3.760765 1.533034 0.000000 3.007532 1.426111 2.591184 1.434679 3.178443 2.430458 3.791078 0.000000 2.948580 3.661541 5.115201 5.543757 4.022439 2.581590 1.525535 4.956285 0.000000 3.769275 4.472873 1.422566 2.518567 2.428589 4.479982 5.891070 3.799676 6.221625 0.000000 2.424550 4.453044 2.470032 3.868229 1.418181 3.658322 4.597714 4.582832 4.406448 2.791915 0.000000 4.373043 3.807870 2.508014 1.422779 3.780231 4.482602 5.989523 2.445225 6.957083 2.934353 4.910808 0.000000 4.331377 2.376603 3.868616 2.464790 4.580316 3.575471 4.700070 1.421510 6.026886 4.924870 5.986750 2.792305 0.000000 4.261273 5.486587 2.486685 3.834896 2.833299 5.215229 6.465814 5.039978 6.486017 1.410857 2.433657 4.301095 6.257669 0.000000 3.735473 5.483208 2.871554 4.365481 2.462941 4.884795 5.917824 5.360947 5.693679 2.436058 1.409371 5.128097 6.710425 1.411458 0.000000 5.365853 4.263150 3.826866 2.483436 5.018462 5.192213 6.597117 2.847548 7.750401 4.311887 6.240968 1.410427 2.432666 5.692020 6.530154 0.000000 5.353002 3.702823 4.363851 2.868287 5.347575 4.826228 6.048806 2.473328 7.347840 5.147475 6.701470 2.437816 1.408105 6.545293 7.220111 1.412656 0.000000 3.412834 4.037440 5.044169 5.654562 4.054917 3.141844 2.557284 5.224057 1.420580 5.921937 4.236949 7.068518 6.370293 6.057285 5.309214 7.952731 7.648238 0.000000 3.801094 4.883198 6.159454 6.673041 4.910635 3.714543 2.562143 6.143862 1.417816 7.238440 5.051635 8.060942 7.197346 7.345019 6.359709 8.879267 8.499151 2.440546 0.000000 4.502007 5.423563 6.030630 6.839145 4.957781 4.479987 3.857981 6.551673 2.461070 6.710383 4.757043 8.233820 7.741916 6.573144 5.662304 9.207759 8.988710 1.411214 2.819944 0.000000 4.808010 6.084513 6.995623 7.707953 5.684201 4.903669 3.865507 7.311462 2.463864 7.901830 5.499872 9.105444 8.440646 7.780887 6.661906 10.024257 9.728215 2.823731 1.415038 2.444474 0.000000 5.105428 6.313236 6.942255 7.783843 5.707676 5.217809 4.375088 7.490223 2.849598 7.667605 5.369151 9.185815 8.682214 7.429400 6.340992 10.174939 9.949636 2.451244 2.449642 1.415851 1.413017 0.000000 3.356534 2.453109 5.129559 4.945129 4.521793 2.113589 1.103334 3.872682 2.186707 6.412559 5.455508 6.247977 4.537787 7.107933 6.699801 6.678758 5.941039 2.917556 3.263962 4.239315 4.488773 4.883710 0.000000 2.870453 3.001018 5.159676 5.101891 4.286392 2.154761 1.109128 4.235122 2.166899 6.515284 5.117048 6.371565 5.003104 7.097806 6.495410 6.895405 6.304018 3.464259 2.634655 4.627538 4.047539 4.864545 1.771756 0.000000 1.025124 3.278012 3.372307 4.051972 2.061451 2.047200 2.490971 4.001223 2.545151 4.489609 2.493644 5.346622 5.283728 4.718628 3.901442 6.354950 6.333041 3.170381 3.072791 4.068894 3.997925 4.424223 3.540689 2.726386 0.000000 4.665438 4.931942 2.169376 2.698062 3.420289 5.190870 6.651450 4.019868 7.101013 1.094989 3.886385 2.627006 4.902677 2.163385 3.422648 3.874508 4.863569 6.770368 8.192388 7.603060 8.898337 8.635203 7.053286 7.288103 5.469678 0.000000 2.611397 4.886602 3.456463 4.751528 2.173899 3.859862 4.461041 5.267693 3.988832 3.889101 1.097516 5.871916 6.674159 3.429335 2.174615 7.155716 7.505925 3.906232 4.365392 4.224140 4.656236 4.592711 5.415959 4.890874 2.228043 4.983285 0.000000 4.853250 4.720411 2.685843 2.173770 3.998454 5.221774 6.752509 3.437801 7.583466 2.615495 4.885371 1.095452 3.887419 3.845988 4.830678 2.162190 3.423891 7.622372 8.630499 8.682508 9.585105 9.611634 7.114361 7.138116 5.755925 2.134404 5.905616 0.000000 4.749889 2.497440 4.733309 3.436205 5.248576 3.727162 4.537249 2.148991 5.946412 5.866175 6.655078 3.885994 1.094288 7.154645 7.497925 3.436496 2.187462 6.373134 7.095192 7.775111 8.382012 8.682419 4.157164 4.780903 5.615392 5.902888 7.230064 4.981188 0.000000 5.355475 6.489683 3.469873 4.692635 3.927794 6.283471 7.531419 5.956858 7.504620 2.176130 3.431960 4.932780 7.092902 1.094797 2.182848 6.272965 7.243420 6.979930 8.353889 7.391018 8.705169 8.259631 8.143019 8.186206 5.793497 2.487291 4.342378 4.309120 8.026171 0.000000 4.598196 6.486439 3.966591 5.459754 3.451288 5.789652 6.678043 6.439830 6.251514 3.436015 2.173948 6.186809 7.799365 2.185147 1.095207 7.594147 8.312180 5.794087 6.755126 5.896206 6.846990 6.438865 7.501062 7.235235 4.575554 4.335570 2.501581 5.816967 8.569972 2.529926 0.000000 6.370460 5.357490 4.682533 3.467306 5.930993 6.270632 7.681464 3.942565 8.830344 4.941280 7.070843 2.174960 3.431884 6.266622 7.219971 1.095304 2.184608 9.020249 9.941817 10.254461 11.079167 11.224259 7.767005 7.947842 7.342929 4.339343 8.021197 2.483676 4.355408 6.709295 8.246382 0.000000 6.353935 4.551059 5.458822 3.963619 6.426645 5.724964 6.827571 3.461080 8.191931 6.208444 7.790032 3.436738 2.175248 7.611976 8.313316 2.185147 1.095433 8.534231 9.330514 9.898523 10.597842 10.856358 6.607768 7.017968 7.312499 5.853509 8.576976 4.334919 2.527991 8.274039 9.404766 2.529938 0.000000 3.389258 3.543292 4.539309 5.060486 3.816776 2.943788 2.753432 4.628802 2.178788 5.359127 4.178456 6.438714 5.742182 5.630580 5.116272 7.285238 6.982619 1.097023 3.434504 2.177753 3.920752 3.444719 2.881211 3.821822 3.470115 6.096549 4.129087 7.019031 5.780230 6.517764 5.716320 8.341597 7.861348 0.000000 4.066836 5.101688 6.552671 6.931423 5.320329 3.962296 2.765244 6.332666 2.178261 7.724252 5.569336 8.263854 7.280720 7.907848 6.935304 8.996694 8.561370 3.436414 1.097592 3.917516 2.178503 3.441803 3.480914 2.372247 3.319809 8.668983 4.887862 8.863296 7.125016 8.950039 7.365536 10.040399 9.338242 4.342605 0.000000 5.175875 5.985252 6.324591 7.202603 5.386642 5.173347 4.731104 7.012053 3.450873 6.812201 5.076574 8.550415 8.204882 6.578758 5.750236 9.555095 9.398570 2.174882 3.915774 1.095837 3.438348 2.180508 5.007772 5.595211 4.856956 7.643187 4.652642 8.941702 8.282751 7.278848 5.900139 10.573865 10.316299 2.504370 5.013347 0.000000 5.643281 7.022939 7.895931 8.621601 6.539118 5.814998 4.739873 8.238357 3.452999 8.795704 6.271323 9.998066 9.348098 8.609247 7.415406 10.917354 10.625580 3.919574 2.178980 3.439764 1.095858 2.179480 5.377928 4.726104 4.750556 9.819483 5.336982 10.452622 9.273324 9.519103 7.508819 11.960599 11.483129 5.016596 2.504609 4.347041 0.000000 6.089063 7.372224 7.810128 8.740571 6.573918 6.281485 5.470766 8.517946 3.945288 8.417174 6.064935 10.126460 9.732482 8.036241 6.895112 11.161089 10.982918 3.444231 3.443987 2.183175 2.180835 1.095692 5.958211 5.939936 5.379861 9.390570 5.236750 10.494238 9.751555 8.782756 6.834814 12.197346 11.903693 4.349796 4.347959 2.514203 2.514028 0.000000 C20H16N2 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 0 268.2273999999999 AuxInfo=1/0/N:22,20,21,14,16,15,17,18,19,10,12,11,13,7,9,3,4,5,8,6,1,2/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2/rA:38NN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s2;s6;s2s4;s7;s3;s5;s4;s8;s10;s11s14;s12;s13s16;s9;s9;s18;s19;s20s21;s7;s7;s1;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4981024 0.1887621 0.1459586 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= 69888 LenC2= 11920 LenP2D= 38312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.83D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.735063924599 -879.782232509440 -0.047168584841 -879.917772541369 -0.135540031929 -879.585509161280 0.332263380089 -880.021027489435 -0.435518328155 -880.041132079106 -0.020104589672 -880.043991529057 -0.002859449950 -880.044176439778 -0.000184910721 -880.044182862919 -0.000006423141 -880.044186404250 -0.000003541331 -880.044397963605 -0.000211559355 -880.044398466354 -0.000000502749 -880.044398297880 0.000000168474 -880.044398605966 -0.000000308086 -880.044398617720 -0.000000011754 -880.044398618384 -0.000000000664 -880.044398618658 -0.000000000274 -880.044398618663 -0.000000000005 -880.044398618711 -0.000000000049 -880.044398619 19 8.754578378227e+02 -5.245605668081e+03 1.889163393219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227726. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.10D+02 9.91D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.35D+02 1.83D+00. 114 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 6.75D-01 6.94D-02. 114 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.62D-04 1.88D-03. 85 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 6.17D-08 2.07D-05. 12 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.03D-11 1.69D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.32D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 556 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.023 -37.443 250.278 24.143 9.900 132.717 583.328 -86.485 516.954 77.306 23.967 263.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3870.400S Sat Jul 8 13:34:33 2017 -14.03132 -13.98082 -9.98106 -9.95648 -9.93539 -9.92504 -9.92178 -9.91655 -9.91502 -9.91416 -9.91389 -9.91360 -9.91265 -9.91085 -9.91075 -9.90996 -9.90694 -9.90459 -9.90135 -9.90118 -9.90022 -9.89469 -0.89484 -0.82611 -0.78979 -0.78239 -0.75729 -0.71872 -0.70524 -0.68374 -0.68135 -0.66429 -0.65079 -0.63654 -0.58436 -0.56591 -0.55379 -0.54393 -0.53442 -0.53044 -0.51532 -0.48169 -0.47001 -0.46251 -0.44719 -0.42443 -0.41915 -0.41508 -0.40936 -0.40194 -0.39499 -0.38344 -0.37927 -0.37760 -0.37169 -0.36961 -0.36689 -0.34651 -0.33137 -0.32765 -0.32612 -0.31899 -0.31215 -0.30750 -0.30393 -0.29965 -0.29545 -0.26472 -0.24902 -0.23469 -0.23062 -0.22135 -0.20932 -0.19661 -0.17160 -0.07360 -0.05039 -0.04805 -0.04383 -0.02950 -0.00687 0.01046 0.06221 0.08213 0.08443 0.09257 0.09542 0.10823 0.11168 0.12035 0.12584 0.12789 0.13166 0.13580 0.13886 0.14312 0.14721 0.15194 0.15668 0.16002 0.16946 0.17530 0.18602 0.19167 0.19726 0.20223 0.20817 0.21393 0.21736 0.22367 0.23032 0.24008 0.24471 0.25166 0.26124 0.26486 0.26724 0.27012 0.28082 0.28212 0.29016 0.29063 0.30514 0.30818 0.31283 0.32396 0.32634 0.33272 0.33607 0.34192 0.34520 0.35095 0.35396 0.35875 0.36210 0.36814 0.37293 0.37413 0.38039 0.38296 0.38680 0.39211 0.39464 0.39661 0.40157 0.40461 0.40585 0.41352 0.41561 0.42545 0.43022 0.43129 0.44471 0.44750 0.45231 0.46127 0.46973 0.47930 0.48361 0.48871 0.49552 0.50402 0.51617 0.52995 0.53350 0.54954 0.56363 0.56908 0.57817 0.59038 0.60425 0.61103 0.61167 0.62016 0.62951 0.63924 0.64375 0.64885 0.65060 0.66240 0.67118 0.69282 0.69852 0.71160 0.73360 0.75114 0.77392 0.79836 0.81732 0.82977 0.85633 0.87664 0.89250 0.89865 0.90781 0.91901 0.92359 0.93866 0.95409 0.95525 0.96877 0.97561 0.99295 0.99906 1.00868 1.02390 1.03707 1.04379 1.05657 1.09984 1.12165 1.13181 1.13617 1.14808 1.16045 1.18407 1.19942 1.20993 1.22645 1.24452 1.26634 1.30435 1.31024 1.32842 1.38239 1.43963 1.47335 1.48919 1.51280 1.53307 22.27359 22.32793 22.45008 22.49993 22.53511 22.54595 22.54935 22.57931 22.58871 22.60775 22.62867 22.66520 22.66756 22.67835 22.68077 22.69314 22.72806 22.76834 22.78135 22.79005 31.51738 31.58484 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 N N C C C 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 -0.427442 -0.034062 0.256491 0.290521 0.297808 -0.014162 -0.655512 0.032159 0.470147 -0.384524 -0.408077 -0.393704 -0.368510 -0.275892 -0.232528 -0.269509 -0.232590 -0.368885 -0.449677 -0.224737 -0.221927 -0.246463 0.267389 0.232624 0.307522 0.242067 0.225984 0.237419 0.258916 0.229219 0.230068 0.226621 0.229649 0.246198 0.237611 0.230016 0.228502 0.231271 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 22 N N C C C C C C C C C C C C C C C C C C C C -0.119920 -0.034062 0.256491 0.290521 0.297808 -0.014162 -0.155499 0.032159 0.470147 -0.142457 -0.182093 -0.156285 -0.109594 -0.046674 -0.002461 -0.042888 -0.002941 -0.122687 -0.212066 0.005279 0.006574 -0.015191 0.00000 -7.98189727e-01 6.44322114e-01 -3.76701392e-01 3.14023142e+02 -3.74434951e+01 2.50278092e+02 2.41433340e+01 9.89983172e+00 1.32717160e+02 -0.0006 -0.0004 0.0006 3.7636 6.4866 9.9974 20.3068 25.9112 32.2377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0412 25.8175 32.1269 76.7584 95.5103 111.2410 139.6294 174.3226 224.3180 251.5162 266.8312 314.1878 317.3608 346.8667 370.6685 404.1860 430.4607 448.1636 483.1530 494.8127 505.9814 523.4973 562.6745 572.9195 589.7019 614.3422 615.3622 633.6183 657.2684 679.9774 705.4184 717.7562 724.1692 752.3776 761.3140 767.7543 771.4449 793.5482 829.4533 847.9401 858.5018 860.8081 880.2401 910.4849 938.6887 943.9814 952.7748 957.5502 973.8445 981.7523 984.4008 990.6062 991.4793 998.9712 1026.9855 1053.0629 1058.6738 1081.5545 1090.9287 1128.1627 1156.2352 1169.8504 1173.1022 1176.8238 1189.5169 1191.4307 1209.9564 1220.4981 1251.8738 1267.4469 1273.2079 1284.4505 1300.6160 1333.7983 1357.6079 1373.3860 1380.8965 1421.0462 1427.0089 1439.2493 1452.1012 1467.2311 1479.3346 1484.0391 1515.0307 1570.0477 1590.9000 1592.7927 1596.9936 1611.4574 1613.6553 1661.7865 2982.3966 3068.1521 3114.5177 3115.4190 3122.0055 3127.1002 3134.5549 3134.8693 3139.4108 3146.1779 3148.3604 3155.7251 3164.1009 3167.8541 3170.1775 3485.1134 4.3082 4.0765 5.2968 4.0575 4.8206 4.9778 4.2232 5.0219 4.7256 4.6490 5.1466 3.2328 3.0212 4.7935 5.4272 2.8184 3.8613 4.1417 4.1138 3.2165 4.8628 3.8485 3.6442 4.3064 4.0125 6.6448 6.2014 4.2200 2.1560 3.7729 2.5268 2.0404 2.9618 2.1531 1.7169 1.8607 1.6374 4.8341 4.1749 3.7476 1.4028 1.2984 1.4579 1.5900 1.3895 2.5487 1.6713 2.2569 1.3275 1.3954 1.3305 6.0858 7.3156 1.3191 2.2186 1.9796 2.1600 1.6084 2.4084 1.5502 1.4560 1.0740 1.0615 1.0734 1.2115 2.1729 2.0106 2.5976 2.0297 2.4419 1.5744 1.8294 1.6940 1.3000 7.6625 7.1916 7.8251 1.9628 2.3812 1.8896 1.2041 2.5828 2.3497 2.2702 2.2487 6.5472 5.7709 5.6230 6.0459 5.4884 6.0445 6.1821 1.0667 1.0935 1.0877 1.0882 1.0868 1.0850 1.0910 1.0871 1.0897 1.0958 1.0930 1.0945 1.1014 1.1005 1.0997 1.0750 0.0010 0.0016 0.0032 0.0141 0.0259 0.0363 0.0485 0.0899 0.1401 0.1733 0.2159 0.1880 0.1793 0.3398 0.4393 0.2713 0.4215 0.4901 0.5658 0.4640 0.7335 0.6214 0.6798 0.8328 0.8221 1.4776 1.3836 0.9982 0.5488 1.0278 0.7408 0.6193 0.9151 0.7181 0.5863 0.6462 0.5741 1.7935 1.6923 1.5876 0.6091 0.5668 0.6655 0.7766 0.7213 1.3381 0.8939 1.2193 0.7418 0.7924 0.7596 3.5186 4.2371 0.7756 1.3786 1.2934 1.4264 1.1085 1.6888 1.1625 1.1468 0.8660 0.8606 0.8759 1.0100 1.8173 1.7343 2.2798 1.8741 2.3112 1.5037 1.7782 1.6883 1.3626 8.3209 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