Gaussian 09 GINC-KIMIK2035 CBGUSER 000213554 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.2053999999998 0 1 AuxInfo=1/0/N:19,20,21,17,18,15,16,13,14,11,12,9,7,8,5,4,6,10,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.2/rA:39ON2NCCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6s7;s5;s1s2s3;s7;s8;s9;s9;s11;s12s15;s13;s14;s3;s3;s17s18;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32561.inp" -scrdir="/scratch/" chk=000213554.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000213554 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 6 10 4 10 10 19 20 5 6 22 7 9 23 8 24 8 11 12 13 14 15 25 16 26 17 27 18 28 16 29 30 21 31 21 32 33 34 35 36 37 38 39 1.4674 1.4162 1.479 1.3143 1.4062 1.4891 1.4881 1.565 1.5831 1.1118 1.512 1.5084 1.1234 1.5006 1.1011 1.4155 1.3894 1.3878 1.4045 1.4021 1.4048 1.0879 1.4051 1.0881 1.3966 1.0899 1.3979 1.0895 1.3963 1.0894 1.0884 1.399 1.0888 1.3979 1.0887 1.1082 1.1021 1.1007 1.1009 1.1025 1.1077 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 6 4 10 10 19 2 2 2 5 5 6 4 4 4 7 7 9 1 1 1 4 4 8 5 5 8 6 6 7 5 5 13 1 1 2 7 7 15 8 8 16 9 9 17 9 9 18 11 11 16 12 12 15 13 13 21 14 14 21 3 3 3 33 33 34 3 3 3 36 36 37 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 10 10 19 20 20 5 6 22 6 22 22 7 9 23 9 23 23 4 8 24 8 24 24 8 11 11 7 12 12 13 14 14 2 3 3 15 25 25 16 26 26 17 27 27 18 28 28 16 29 29 15 30 30 21 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 106.6447 108.7813 114.4202 115.043 113.7778 111.6711 104.3563 109.6492 106.5667 111.4582 112.9243 104.7669 110.6865 108.9211 114.5593 108.5635 109.1542 104.3706 110.2088 104.9654 105.4186 115.8788 115.4455 112.1815 127.4423 120.368 110.9679 128.0639 120.9682 118.8547 121.6265 119.5079 115.8357 113.3813 130.2724 118.6535 120.7859 120.5605 118.549 120.8024 120.6471 120.1553 119.9197 119.9225 120.1163 120.1138 119.7696 120.8815 119.3189 119.7996 120.5787 119.4923 119.929 120.1984 119.8282 119.9733 120.2581 119.7648 119.977 109.454 108.6341 113.8908 107.6554 107.9107 109.1194 113.8862 108.5841 109.5319 108.9767 108.0254 107.6604 119.7615 120.0922 120.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 10 10 10 6 6 10 10 10 4 4 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 22 22 22 4 4 9 9 23 23 4 4 7 7 23 23 1 1 4 4 24 24 5 5 11 11 5 5 8 8 6 6 7 7 5 5 14 14 5 5 13 13 7 7 25 25 8 8 26 26 9 9 27 27 9 9 28 28 11 11 29 29 13 13 31 31 14 14 32 32 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 10 10 4 4 4 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 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 18 18 18 18 16 16 16 16 21 21 21 21 21 21 21 21 4 8 24 2 3 5 6 22 1 3 1 2 1 2 33 34 35 33 34 35 36 37 38 36 37 38 7 9 23 7 9 23 7 9 23 1 8 24 1 8 24 1 8 24 8 11 8 11 8 11 13 14 13 14 13 14 7 12 7 12 7 12 6 12 6 12 15 25 15 25 16 26 16 26 17 27 17 27 18 28 18 28 16 29 16 29 15 30 15 30 21 31 21 31 21 32 21 32 12 30 12 30 18 39 18 39 17 39 17 39 1.0217 -111.732 123.3568 -0.7148 -173.3732 115.367 0.6328 -120.5865 0.0152 171.1722 -161.61 27.0599 -27.1113 161.5586 -47.6787 -164.9726 73.1968 177.2441 59.9503 -61.8804 -74.4634 163.9283 46.6134 60.3262 -61.282 -178.5969 -110.9692 125.045 5.0322 2.3948 -121.5909 118.3963 126.0078 2.022 -117.9908 -1.0104 115.1301 -115.8815 -119.2934 -3.1529 125.8354 118.0091 -125.8504 3.1379 -0.7474 178.2061 120.7269 -60.3196 -116.9961 61.9573 -87.3488 91.4416 154.48 -26.7296 32.5244 -148.6852 114.885 -65.099 2.8071 -177.177 -126.4373 53.5787 -1.3464 178.6389 179.6166 -0.398 -178.679 1.4768 0.1978 -179.6464 -179.6942 0.7477 0.3232 -179.2349 179.3079 -0.1241 0.4914 -178.9407 -179.3651 0.8329 -0.5824 179.6156 0.0625 179.9815 179.9071 -0.1739 -0.0611 -179.9602 179.4977 -0.4014 -0.0955 179.9965 179.3366 -0.5714 0.2788 -179.79 -179.9186 0.0127 -0.1329 179.7658 179.9484 -0.1528 -0.2118 179.8993 179.6961 -0.1928 0.1203 -179.9908 -179.8108 0.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11753 LenP2D= 37868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.80D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00127 0.00440 0.00492 0.00646 0.00990 0.01325 0.01478 0.01507 0.01569 0.01676 0.02059 0.02060 0.02085 0.02087 0.02088 0.02103 0.02110 0.02111 0.02117 0.02119 0.02122 0.02132 0.02154 0.02168 0.03338 0.03461 0.04198 0.04459 0.05219 0.05738 0.06076 0.06274 0.06802 0.07205 0.07230 0.07293 0.07390 0.08501 0.09924 0.13370 0.15391 0.15839 0.15940 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16020 0.16033 0.16232 0.16343 0.16567 0.18690 0.19799 0.21999 0.22002 0.22008 0.22630 0.23238 0.23622 0.24541 0.24650 0.24866 0.25026 0.25137 0.25792 0.27521 0.29810 0.30975 0.31365 0.31681 0.32317 0.32505 0.32871 0.32920 0.33407 0.33441 0.33564 0.33592 0.33675 0.33691 0.34774 0.34833 0.34887 0.34960 0.34979 0.35010 0.35037 0.35048 0.35095 0.35206 0.35931 0.38637 0.40696 0.41608 0.41747 0.41767 0.44101 0.44228 0.45330 0.45565 0.45853 0.45956 0.46545 0.46807 0.49014 0.59631 RFO step: Lambda=-8.96412338D-09. 1 2 0.00038316 0.00000018 0.00000078 0.00000078 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 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.84701 2.70008 2.81639 2.48876 2.59404 2.77444 2.77247 2.98384 2.98593 2.08689 2.88227 2.89282 2.08960 2.86012 2.08268 2.67469 2.66749 2.66591 2.68143 2.68129 2.67292 2.07095 2.67219 2.07052 2.66957 2.07346 2.67040 2.07192 2.68022 2.07132 2.07082 2.67255 2.07132 2.67231 2.07157 2.07902 2.09345 2.09450 2.09534 2.09425 2.07635 2.07093 1.82047 1.87663 2.08073 2.14263 2.05898 1.95368 1.83298 1.91292 1.86228 1.92764 1.97273 1.80726 1.96888 1.86587 1.99865 1.93133 1.88739 1.81844 1.95195 1.83758 1.83125 2.01680 2.00172 1.96093 2.22734 2.09483 1.93484 2.23484 2.11347 2.08601 2.12816 2.06796 2.05497 2.00767 2.22033 2.08005 2.10194 2.10119 2.07471 2.10333 2.10507 2.11083 2.08054 2.09181 2.10717 2.08622 2.08969 2.10485 2.09100 2.08734 2.09845 2.09497 2.08977 2.09614 2.09233 2.09471 2.09952 2.09068 2.09297 1.89669 1.92856 1.93410 1.90815 1.90336 1.89274 1.93267 1.92757 1.91581 1.88905 1.89839 1.89967 2.08474 2.09914 2.09930 0.17828 -1.79042 2.30810 -0.11913 3.04300 2.13571 0.12168 -2.00245 -0.00517 3.11305 3.10974 -0.00903 -0.07701 3.08740 -0.06484 -2.15847 2.02626 3.11975 1.02612 -1.07234 -2.04319 2.14773 0.05309 1.05378 -1.03848 -3.13313 -1.77966 2.33310 0.26071 0.21642 -1.95401 2.25679 2.36687 0.19645 -1.87594 -0.18533 1.86851 -2.19211 -2.26177 -0.20793 2.01463 1.89929 -2.33006 -0.10749 -0.15229 3.00380 1.99864 -1.12845 -2.14613 1.00996 -1.61802 1.47347 2.60385 -0.58785 0.44179 -2.74990 2.07985 -1.05246 0.11916 -3.01316 -2.11259 1.03828 0.02203 -3.12810 -3.13283 0.00023 3.12973 -0.00691 0.00363 -3.13301 3.12735 -0.00110 -0.00412 -3.13257 3.09218 -0.04617 -0.00104 -3.13939 -3.09005 0.06721 0.00194 -3.12398 -0.00359 3.13815 3.13306 -0.00839 0.00415 -3.13775 3.13258 -0.00932 -0.00089 3.13890 3.13744 -0.00595 -0.00092 -3.13878 3.12497 -0.01289 -0.00032 3.14158 3.14112 -0.00016 0.00193 3.13911 -3.13785 -0.00068 -0.00104 -3.13822 3.13682 -0.00035 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00029 -0.00032 -0.00026 0.00030 0.00030 0.00031 0.00029 0.00029 0.00030 0.00034 0.00034 0.00035 0.00011 0.00012 0.00013 0.00014 0.00008 0.00010 0.00041 0.00032 0.00036 0.00027 0.00037 0.00029 -0.00022 -0.00021 -0.00023 -0.00022 -0.00020 -0.00019 0.00008 0.00006 0.00006 0.00005 -0.00003 -0.00004 -0.00001 -0.00002 -0.00007 -0.00005 -0.00006 -0.00003 -0.00004 -0.00003 0.00004 0.00005 0.00008 0.00001 -0.00001 -0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00005 0.00001 0.00004 0.00000 0.00002 -0.00003 0.00002 -0.00005 0.00000 0.00006 0.00001 0.00003 -0.00002 -0.00007 0.00003 0.00004 0.00002 0.00002 0.00006 0.00005 -0.00006 0.00006 0.00000 -0.00003 0.00011 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00008 0.00004 0.00000 -0.00001 0.00004 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00005 -0.00005 0.00010 -0.00012 0.00013 -0.00009 0.00001 -0.00008 0.00010 -0.00001 -0.00007 0.00005 -0.00004 0.00005 -0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00002 -0.00004 -0.00002 0.00004 0.00006 -0.00011 0.00004 -0.00008 0.00004 0.00003 0.00008 -0.00001 0.00001 0.00000 -0.00024 -0.00020 -0.00028 0.00002 -0.00013 -0.00035 -0.00037 -0.00033 0.00023 0.00039 0.00024 0.00008 0.00110 0.00094 0.00022 0.00027 0.00021 -0.00060 -0.00055 -0.00062 -0.00135 -0.00136 -0.00143 -0.00050 -0.00050 -0.00058 -0.00007 0.00007 0.00015 -0.00004 0.00010 0.00018 -0.00009 0.00005 0.00013 0.00037 0.00028 0.00029 0.00031 0.00022 0.00022 0.00035 0.00026 0.00026 -0.00017 -0.00004 -0.00026 -0.00014 -0.00037 -0.00024 0.00023 0.00018 0.00028 0.00023 0.00026 0.00021 -0.00036 -0.00024 -0.00032 -0.00020 -0.00025 -0.00013 0.00031 0.00020 0.00020 0.00009 -0.00018 -0.00019 -0.00004 -0.00006 -0.00019 -0.00020 -0.00006 -0.00007 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00006 0.00006 0.00004 0.00005 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00001 2.84694 2.70011 2.81643 2.48878 2.59405 2.77449 2.77251 2.98379 2.98599 2.08689 2.88224 2.89293 2.08958 2.86014 2.08268 2.67467 2.66750 2.66592 2.68143 2.68129 2.67291 2.07096 2.67219 2.07052 2.66957 2.07347 2.67039 2.07192 2.68022 2.07132 2.07082 2.67255 2.07132 2.67232 2.07157 2.07901 2.09344 2.09448 2.09531 2.09424 2.07633 2.07093 1.82055 1.87667 2.08073 2.14262 2.05903 1.95374 1.83299 1.91291 1.86227 1.92763 1.97270 1.80731 1.96883 1.86597 1.99854 1.93147 1.88730 1.81845 1.95187 1.83768 1.83124 2.01673 2.00177 1.96089 2.22739 2.09482 1.93488 2.23479 2.11349 2.08598 2.12819 2.06796 2.05492 2.00770 2.22036 2.08005 2.10195 2.10117 2.07471 2.10334 2.10506 2.11084 2.08054 2.09180 2.10716 2.08625 2.08966 2.10485 2.09099 2.08735 2.09844 2.09497 2.08978 2.09614 2.09231 2.09473 2.09954 2.09067 2.09297 1.89663 1.92858 1.93405 1.90813 1.90340 1.89280 1.93255 1.92760 1.91573 1.88909 1.89842 1.89975 2.08473 2.09915 2.09930 0.17804 -1.79061 2.30782 -0.11911 3.04287 2.13536 0.12131 -2.00279 -0.00494 3.11345 3.10998 -0.00896 -0.07591 3.08835 -0.06462 -2.15820 2.02647 3.11915 1.02557 -1.07296 -2.04454 2.14637 0.05165 1.05328 -1.03899 -3.13371 -1.77972 2.33317 0.26086 0.21638 -1.95391 2.25697 2.36679 0.19650 -1.87581 -0.18495 1.86879 -2.19183 -2.26146 -0.20772 2.01485 1.89964 -2.32980 -0.10723 -0.15246 3.00376 1.99838 -1.12859 -2.14650 1.00972 -1.61779 1.47366 2.60413 -0.58761 0.44205 -2.74969 2.07950 -1.05270 0.11884 -3.01336 -2.11284 1.03815 0.02234 -3.12789 -3.13263 0.00032 3.12955 -0.00710 0.00358 -3.13307 3.12715 -0.00131 -0.00418 -3.13265 3.09214 -0.04620 -0.00103 -3.13938 -3.09000 0.06726 0.00195 -3.12398 -0.00361 3.13814 3.13304 -0.00839 0.00414 -3.13777 3.13259 -0.00932 -0.00090 3.13888 3.13742 -0.00598 -0.00094 -3.13880 3.12495 -0.01291 -0.00027 -3.14155 3.14117 -0.00012 0.00193 3.13913 -3.13785 -0.00065 -0.00102 -3.13822 3.13684 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001525 0.000383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.918611e-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 R42 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 6 10 4 10 10 19 20 5 6 22 7 9 23 8 24 8 11 12 13 14 15 25 16 26 17 27 18 28 16 29 30 21 31 21 32 33 34 35 36 37 38 39 1.5066 1.4288 1.4904 1.317 1.3727 1.4682 1.4671 1.579 1.5801 1.1043 1.5252 1.5308 1.1058 1.5135 1.1021 1.4154 1.4116 1.4107 1.419 1.4189 1.4144 1.0959 1.4141 1.0957 1.4127 1.0972 1.4131 1.0964 1.4183 1.0961 1.0958 1.4143 1.0961 1.4141 1.0962 1.1002 1.1078 1.1084 1.1088 1.1082 1.0988 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 6 4 10 10 19 2 2 2 5 5 6 4 4 4 7 7 9 1 1 1 4 4 8 5 5 8 6 6 7 5 5 13 1 1 2 7 7 15 8 8 16 9 9 17 9 9 18 11 11 16 12 12 15 13 13 21 14 14 21 3 3 3 33 33 34 3 3 3 36 36 37 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 10 10 19 20 20 5 6 22 6 22 22 7 9 23 9 23 23 4 8 24 8 24 24 8 11 11 7 12 12 13 14 14 2 3 3 15 25 25 16 26 26 17 27 27 18 28 28 16 29 29 15 30 30 21 31 31 21 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 104.3054 107.5233 119.2169 122.7635 117.971 111.9376 105.0222 109.6021 106.7011 110.4455 113.0291 103.5481 112.8085 106.9065 114.5144 110.6572 108.1396 104.1891 111.8384 105.2858 104.923 115.5542 114.6903 112.3528 127.6171 120.025 110.858 128.0467 121.0931 119.5197 121.9343 118.4855 117.7412 115.0313 127.2154 119.178 120.4321 120.3893 118.8721 120.5118 120.6118 120.9418 119.2062 119.8518 120.7318 119.5316 119.7305 120.5988 119.8057 119.5955 120.2323 120.033 119.7348 120.0999 119.8817 120.0183 120.2939 119.7873 119.9185 108.6721 110.4986 110.8155 109.3287 109.0545 108.4458 110.7337 110.4414 109.7676 108.2346 108.7697 108.8432 119.4469 120.2718 120.2809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 10 10 10 6 6 10 10 10 4 4 19 19 20 20 10 10 10 20 20 20 10 10 10 19 19 19 2 2 2 6 6 6 22 22 22 2 2 2 5 5 5 22 22 22 4 4 9 9 23 23 4 4 7 7 23 23 1 1 4 4 24 24 5 5 11 11 5 5 8 8 6 6 7 7 5 5 14 14 5 5 13 13 7 7 25 25 8 8 26 26 9 9 27 27 9 9 28 28 11 11 29 29 13 13 31 31 14 14 32 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 10 10 4 4 4 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 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 18 18 18 18 16 16 16 16 21 21 21 21 21 21 21 4 8 24 2 3 5 6 22 1 3 1 2 1 2 33 34 35 33 34 35 36 37 38 36 37 38 7 9 23 7 9 23 7 9 23 1 8 24 1 8 24 1 8 24 8 11 8 11 8 11 13 14 13 14 13 14 7 12 7 12 7 12 6 12 6 12 15 25 15 25 16 26 16 26 17 27 17 27 18 28 18 28 16 29 16 29 15 30 15 30 21 31 21 31 21 32 21 32 12 30 12 30 18 39 18 39 17 39 17 10.2147 -102.5833 132.2444 -6.8258 174.3509 122.367 6.9717 -114.7322 -0.2963 178.3649 178.1748 -0.5174 -4.4125 176.8952 -3.7152 -123.6711 116.0961 178.7483 58.7923 -61.4405 -117.0663 123.056 3.0418 60.3769 -59.5008 -179.5151 -101.9668 133.6769 14.9379 12.3999 -111.9565 129.3045 135.6119 11.2556 -107.4834 -10.6185 107.0575 -125.5988 -129.5897 -11.9137 115.43 108.8215 -133.5025 -6.1588 -8.7258 172.105 114.5139 -64.6554 -122.9643 57.8665 -92.7056 84.4238 149.1894 -33.6812 25.3127 -157.5579 119.1668 -60.3016 6.8273 -172.6411 -121.0423 59.4893 1.2621 -179.2267 -179.4979 0.0132 179.3203 -0.3959 0.2077 -179.5084 179.1838 -0.0632 -0.2362 -179.4832 177.1688 -2.6456 -0.0596 -179.874 -177.0469 3.851 0.1111 -178.9909 -0.2054 179.803 179.5108 -0.4807 0.2376 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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0.91825 0.83761 0.06096 -0.06755 0.00801 1.17434 0.81377 0.75731 0.38659 0.85184 0.91628 0.84995 0.04272 -0.10586 0.01375 1.17437 0.81387 0.75672 0.38606 0.89304 0.85639 0.84956 -0.13120 -0.01730 -0.05125 1.17453 0.81419 0.79607 0.22302 0.90194 0.79565 0.79594 -0.05980 0.16230 0.13729 1.17433 0.81398 0.75121 0.53544 0.85826 0.92371 0.85854 0.22160 0.02623 0.24264 1.17435 0.81399 0.75240 0.54395 0.85217 0.92588 0.85613 0.22262 0.03345 0.23073 1.17435 0.81401 0.75174 0.53849 0.91975 0.85705 0.85691 0.11066 0.17375 0.23518 1.17434 0.81398 0.75088 0.54756 0.91170 0.86920 0.85471 0.04842 0.21520 0.20603 1.17439 0.81412 0.75576 0.52173 0.83928 0.93695 0.84230 0.12616 0.10825 0.11934 1.17438 0.81413 0.75458 0.52166 0.84037 0.93757 0.84450 0.12051 0.11827 0.11395 1.17439 0.81411 0.75503 0.51769 0.91209 0.86047 0.84926 0.01784 0.19343 0.14198 1.17438 0.81410 0.75538 0.51383 0.91689 0.85161 0.85358 0.06881 0.11960 0.17649 1.17427 0.81435 0.73394 0.70207 0.96544 0.91611 0.80088 0.21727 0.19975 0.10886 1.17426 0.81435 0.73336 0.70247 0.85119 0.86814 0.96450 0.14557 0.15024 0.22677 1.17438 0.81414 0.75458 0.52377 0.92664 0.85136 0.84502 0.15212 0.11227 0.09618 0.51308 0.22591 0.50271 0.24112 0.51736 0.23105 0.51874 0.21829 0.51879 0.22386 0.51900 0.22951 0.51818 0.22818 0.51917 0.24965 0.51937 0.24990 0.51989 0.25211 0.51997 0.25194 0.50550 0.22555 0.51325 0.26386 0.51319 0.26514 0.51364 0.26533 0.51320 0.26302 0.50560 0.22427 0.51990 0.24899 0.8824 1.4324 -0.2909 1.7074 -107.8427 -119.3395 -117.8538 1.2031 -3.8599 4.3363 7.1693 -4.3275 -2.8418 1.2031 -3.8599 4.3363 13.5672 47.2439 -11.7959 -17.1594 -24.0967 -19.8255 -1.7068 -1.1199 -13.0356 10.0009 -5029.1388 -2397.4738 -698.4762 50.1861 -131.7794 53.2502 -219.6114 34.7860 -257.1707 -1321.0111 -1034.7030 -526.2649 3.4601 52.1143 9.7240 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 0 260.2053999999998 AuxInfo=1/0/N:19,20,21,17,18,15,16,13,14,11,12,9,7,8,5,4,6,10,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.2/rA:39ON2NCCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6s7;s5;s1s2s3;s7;s8;s9;s9;s11;s12s15;s13;s14;s3;s3;s17s18;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351134 0.000000 2.363386 2.409483 0.000000 2.435871 1.490371 3.613850 0.000000 3.607116 2.544157 4.698487 1.578982 0.000000 1.506572 2.436932 3.600748 1.580087 2.534528 0.000000 3.486173 3.342960 4.943631 2.438826 1.525233 2.412363 0.000000 2.501379 3.316199 4.419415 2.453383 2.443699 1.513509 1.415385 0.000000 4.856541 3.747717 6.060642 2.590481 1.530815 3.574521 2.570465 3.528371 0.000000 1.428820 1.316995 1.372705 2.266640 3.438962 2.318419 3.751659 3.256879 4.765254 0.000000 4.712310 4.601481 6.042132 3.821818 2.635747 3.745615 1.411576 2.448528 3.315020 4.977160 0.000000 3.211538 4.556860 5.155368 3.835773 3.778535 2.629205 2.460864 1.410739 4.767886 4.213118 2.850289 0.000000 5.862799 4.278741 6.677324 3.448207 2.548993 4.734763 3.819627 4.847916 1.418954 5.488578 4.434897 6.129401 0.000000 5.374050 4.789839 6.976602 3.405842 2.579612 3.911845 3.014492 3.726355 1.418879 5.619936 3.568300 4.731645 2.438668 0.000000 5.117985 5.555808 6.593631 4.819919 3.893891 4.310808 2.437208 2.809398 4.603526 5.642781 1.414446 2.455773 5.801537 4.600373 0.000000 4.505486 5.539986 6.209795 4.828152 4.339628 3.881251 2.824603 2.432332 5.201968 5.326620 2.460607 1.414064 6.526397 5.098133 1.418309 0.000000 7.082892 5.589396 7.998775 4.671734 3.856702 5.865731 4.992251 5.984462 2.463818 6.790671 5.474372 7.200174 1.412676 2.822244 6.777175 7.539562 0.000000 6.682396 5.989302 8.249951 4.639168 3.875796 5.221865 4.404981 5.115948 2.461571 6.896584 4.797663 6.052254 2.817948 1.413113 5.780378 6.341230 2.442594 0.000000 3.727091 2.895254 1.468169 4.351146 5.278606 4.762836 5.778338 5.541886 6.566121 2.450981 6.805954 6.392420 6.902793 7.671440 7.509261 7.328213 8.215311 8.871321 0.000000 2.773603 3.739891 1.467127 4.715666 5.806207 4.250665 5.749424 4.951026 7.205505 2.493301 6.754771 5.328490 7.966906 7.971384 7.030537 6.393496 9.282298 9.285536 2.515657 0.000000 7.442522 6.332702 8.707801 5.167455 4.381162 6.074245 5.233893 6.100525 2.851525 7.410984 5.631083 7.172525 2.449425 2.452078 6.773372 7.465123 1.414254 1.414126 9.117774 9.882041 0.000000 3.129725 2.131923 4.251123 1.104335 2.220578 2.254211 3.294580 3.314664 2.596543 2.974664 4.645054 4.667197 3.226710 3.280287 5.685228 5.696894 4.245715 4.284925 4.881569 5.373239 4.695753 0.000000 4.060092 2.498540 4.595576 2.175181 1.105768 3.314002 2.176927 3.205968 2.149447 3.526030 2.966707 4.465578 2.628620 3.433200 4.285113 4.891656 4.030346 4.595686 4.896121 5.817076 4.839122 2.841671 0.000000 2.088033 3.269435 4.310471 2.283352 3.296021 1.102108 3.202749 2.213343 3.983118 3.106357 4.472294 3.031801 5.154464 4.000195 4.923725 4.346037 6.104969 5.164564 5.523849 4.805253 6.113633 2.489952 4.205890 0.000000 5.580022 5.069609 6.687531 4.348562 2.909584 4.593820 2.181893 3.444631 3.285102 5.643413 1.095902 3.946167 4.136285 3.648923 2.184024 3.454336 5.085736 4.696911 7.268893 7.527027 5.329519 5.082783 2.978265 5.336839 0.000000 3.164184 4.985742 5.194449 4.362774 4.624797 2.910391 3.453584 2.181797 5.617692 4.392845 3.945925 1.095671 6.982166 5.517198 3.452111 2.185861 8.035309 6.798330 6.554460 5.097807 7.960825 5.113104 5.338586 3.056462 5.041814 0.000000 5.887569 3.970087 6.303904 3.526097 2.734863 4.982508 4.125926 5.173744 2.176406 5.256234 4.762471 6.499702 1.097228 3.432759 6.170550 6.916714 2.177760 3.915173 6.312652 7.675140 3.442403 3.406458 2.383221 5.551516 4.415878 7.351550 0.000000 5.003516 4.912208 6.869247 3.465857 2.791455 3.502752 2.691421 3.115647 2.179203 5.510967 3.209093 3.907932 3.434157 1.096411 3.973514 4.275924 3.918554 2.176171 7.743730 7.696467 3.442670 3.512531 3.792462 3.484411 3.560285 4.640332 4.340784 0.000000 6.184082 6.551892 7.556163 5.852926 4.803035 5.405916 3.431747 3.905468 5.379831 6.664230 2.177918 3.444922 6.479346 5.323186 1.096093 2.179122 7.365854 6.370852 8.408290 7.962574 7.323335 6.705579 5.083834 6.005835 2.513676 4.353596 6.844995 4.741041 0.000000 5.275360 6.527114 6.957575 5.863844 5.434784 4.796248 3.920386 3.429200 6.268086 6.186920 3.449176 2.179803 7.598689 6.070276 2.180411 1.095831 8.573540 7.251017 8.120416 6.949606 8.426307 6.721935 5.971498 5.158404 4.354115 2.520484 8.004625 5.184062 2.503157 0.000000 7.917554 6.221937 8.611219 5.482829 4.725264 6.789197 5.943876 6.970668 3.453228 7.483223 6.396356 8.218188 2.177145 3.918322 7.732795 8.548587 1.096095 3.437814 8.663914 9.958281 2.180035 5.012573 4.714190 7.057754 5.914990 9.059767 2.504922 5.014620 8.280371 9.591149 0.000000 7.273433 6.853497 9.024586 5.434831 4.754107 5.780117 5.051970 5.608290 3.451169 7.655177 5.343662 6.363119 3.914162 2.176632 6.126630 6.595292 3.437284 1.096228 9.748623 9.965319 2.178956 5.072981 5.559780 5.565435 5.312739 7.032309 5.011389 2.501462 6.652408 7.400669 4.345861 0.000000 3.915329 2.392975 2.097651 3.875994 4.695412 4.640078 5.441400 5.433213 5.860365 2.496352 6.486791 6.466959 6.029092 7.057581 7.368801 7.362245 7.311888 8.181265 1.100172 3.429033 8.298293 4.311595 4.208028 5.431026 6.825527 6.776695 5.360276 7.269429 8.262997 8.251582 7.688017 9.115690 0.000000 4.366952 3.693777 2.126469 5.110181 6.187607 5.489420 6.753620 6.425676 7.394205 3.205001 7.843379 7.261028 7.669040 8.470050 8.537174 8.278864 8.919760 9.617543 1.107808 2.799186 9.824644 5.476615 5.857685 6.110436 8.326314 7.315842 7.070000 8.556457 9.460455 9.045108 9.317507 10.481514 1.801227 0.000000 4.358901 3.613183 2.130847 5.046371 5.742985 5.402098 6.093036 5.936962 7.104943 3.164187 6.943024 6.661388 7.440295 8.251037 7.565079 7.439798 8.794698 9.491029 1.108360 2.823479 9.738449 5.710640 5.230239 6.261332 7.355804 6.862110 6.792329 8.302801 8.372341 8.170852 9.227515 10.384206 1.798617 1.797972 0.000000 3.531901 4.366094 2.129256 5.391946 6.271578 4.937716 6.077073 5.366725 7.746151 3.204744 6.903902 5.593121 8.504673 8.559547 7.074438 6.474367 9.867551 9.914504 2.814451 1.108804 10.511184 6.169344 6.161310 5.605885 7.640430 5.403547 8.155872 8.268542 7.911000 6.944343 10.532643 10.612434 3.798191 3.191932 2.670379 0.000000 3.542088 4.411851 2.125166 5.431610 6.658725 5.023913 6.723838 5.895014 7.986748 3.234680 7.794268 6.295702 8.675398 8.748087 8.097598 7.422384 9.947808 10.010702 2.803331 1.108229 10.562055 5.930904 6.677244 5.430181 8.560415 5.976996 8.356768 8.504912 9.046810 7.958296 10.577936 10.684687 3.778253 2.631287 3.213006 1.796281 0.000000 2.256536 3.901415 2.109528 4.552270 5.655973 3.739164 5.403126 4.393109 7.020498 2.585056 6.406122 4.593373 7.939544 7.610536 6.539368 5.732667 9.217508 8.934572 3.437934 1.098756 9.667892 5.218867 5.859520 4.158905 7.286404 4.204106 7.797039 7.203027 7.494130 6.219244 9.984825 9.517944 4.205722 3.784585 3.806672 1.794639 1.794994 0.000000 8.482390 7.379353 9.756625 6.222553 5.476957 7.106244 6.301008 7.145553 3.947409 8.464152 6.632079 8.173101 3.443758 3.445827 7.724888 8.429543 2.182581 2.182563 10.141878 10.934969 1.095887 5.680826 5.913259 7.069604 6.283461 8.940075 4.348936 4.347893 8.211044 9.354090 2.515046 2.513480 9.298943 10.814653 10.780749 11.585524 11.587205 10.713896 0.000000 0.4600742 0.2166446 0.1651146 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= 239 240 240 240 241 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13203 NPrTT= 67656 LenC2= 11708 LenP2D= 37631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.28D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.938296910906 -879.999937519937 -0.061640609031 -880.150775574295 -0.150838054358 -879.513996322920 0.636779251376 -880.178723029689 -0.664726706769 -880.244041281286 -0.065318251597 -880.245695938609 -0.001654657323 -880.245999649503 -0.000303710894 -880.246024745114 -0.000025095611 -880.246028363393 -0.000003618278 -880.246027828318 0.000000535074 -880.246028762605 -0.000000934287 -880.246028809683 -0.000000047078 -880.246028869733 -0.000000060050 -880.246028870339 -0.000000000606 -880.246028870366 -0.000000000027 -880.246028870404 -0.000000000038 -880.246028870 17 8.764409110529e+02 -5.256488501950e+03 1.895681859134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.47173832e-01 5.63563901e-01 -1.14451708e-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 8 7 7 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 1 1 0.020197132 0.001549939 0.004055245 0.010903174 -0.009730111 -0.011040533 -0.013202752 0.017444533 -0.018124567 0.006486683 -0.001078287 0.003464099 0.002247231 -0.000493692 -0.009292913 -0.007898132 0.000148475 0.003553983 0.009184676 -0.010495587 0.006180985 -0.010003909 -0.009827560 -0.003539858 0.004201094 0.003850284 -0.007385231 -0.000289526 -0.010318153 0.009415464 -0.004422994 0.005534096 -0.005511475 0.004897906 0.006965987 0.006193017 0.001979094 -0.002847607 -0.003294821 0.001140859 0.004135181 0.004830380 -0.008224567 0.006153932 -0.008022079 0.007901360 0.007042051 0.007330273 -0.003244249 -0.008480961 -0.005619100 -0.005505556 0.003793604 0.007473986 -0.002533202 -0.015596562 0.008395825 0.004837356 -0.005513346 0.014714386 -0.009819945 -0.003175812 0.001131318 0.002302378 0.004082666 -0.003572154 -0.002035750 -0.002575816 0.010407633 -0.003700091 0.000392355 0.001189878 -0.003753917 -0.000241416 -0.003669948 0.003299910 0.000529854 0.003782911 0.003245968 -0.000909278 -0.003140247 0.001604346 0.003494541 0.001405731 -0.001549858 0.004166672 -0.001351654 0.001106972 0.004881432 0.001381008 -0.002085139 -0.003678980 -0.002812796 -0.003214752 0.002091877 0.003479182 0.001577831 0.004289419 0.001783573 0.001815281 0.000753150 0.000089588 -0.000466207 0.006145223 -0.002106225 -0.001901331 0.002724105 -0.005465611 0.000559328 -0.001187968 -0.001717103 -0.000232146 -0.002442541 -0.005116956 -0.005404555 -0.001575700 0.000524804 0.020197132 0.006243879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.258622986097 -880.258635994571 -0.000013008475 -880.258635983282 0.000000011289 -880.258636047167 -0.000000063885 -880.258636067054 -0.000000019887 -880.258636069878 -0.000000002824 -880.258636069932 -0.000000000054 -880.258636069961 -0.000000000030 -880.258636070 8 8.758014644238e+02 -5.228473123577e+03 1.882131666950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 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 -18.786582 -14.027127 -13.960886 -10.000137 -9.957625 -9.929286 -9.924279 -9.919655 -9.911543 -9.910556 -9.908965 -9.908445 -9.907966 -9.907463 -9.907224 -9.904910 -9.902276 -9.902183 -9.901431 -9.898941 -9.898466 -0.979783 -0.865961 -0.813421 -0.789357 -0.770697 -0.730732 -0.695846 -0.672159 -0.668188 -0.657247 -0.654489 -0.622191 -0.608094 -0.551455 -0.546586 -0.540188 -0.526021 -0.508340 -0.492584 -0.469440 -0.455936 -0.434994 -0.431487 -0.427180 -0.414090 -0.407865 -0.403140 -0.395110 -0.392460 -0.379185 -0.377804 -0.368225 -0.359731 -0.357537 -0.354064 -0.346648 -0.338191 -0.336229 -0.329546 -0.320326 -0.313558 -0.306575 -0.297696 -0.293110 -0.290315 -0.282787 -0.228328 -0.224840 -0.220933 -0.217171 -0.211008 -0.207109 -0.170518 -0.048449 -0.038442 -0.033197 -0.031241 0.019835 0.051604 0.080407 0.088438 0.090941 0.095860 0.101142 0.105441 0.109497 0.114718 0.124077 0.128633 0.131529 0.134681 0.140196 0.142149 0.146385 0.149813 0.158076 0.159353 0.165899 0.170480 0.172491 0.173783 0.177454 0.188328 0.195733 0.205409 0.210321 0.213300 0.214292 0.220358 0.230553 0.237223 0.243051 0.249405 0.256269 0.271656 0.276998 0.278910 0.284635 0.285496 0.293178 0.300838 0.305225 0.309744 0.313821 0.315289 0.323457 0.326839 0.335571 0.340866 0.348181 0.354591 0.355718 0.358798 0.361836 0.367350 0.370267 0.379687 0.383144 0.391476 0.394535 0.405064 0.408914 0.415422 0.420085 0.427040 0.433626 0.440957 0.444831 0.451159 0.456859 0.468218 0.477600 0.481846 0.489460 0.492663 0.511923 0.520008 0.533372 0.539638 0.549721 0.551838 0.564830 0.582089 0.602081 0.605721 0.614764 0.624600 0.631281 0.637647 0.653888 0.659743 0.672427 0.679813 0.694505 0.704413 0.713183 0.732303 0.744710 0.759235 0.774623 0.813016 0.832511 0.844094 0.860519 0.868868 0.898383 0.905578 0.921548 0.926441 0.935998 0.938050 0.943218 0.960058 0.981888 0.995948 1.010085 1.018641 1.036558 1.045517 1.057111 1.071561 1.074221 1.097600 1.121956 1.126403 1.136260 1.146594 1.152288 1.183362 1.196213 1.215898 1.233006 1.238589 1.249322 1.285072 1.317938 1.365891 1.373267 1.420851 1.466908 1.476557 1.533069 1.586976 1.800238 22.293812 22.383552 22.416136 22.522947 22.544483 22.553665 22.565011 22.581755 22.584809 22.603095 22.637352 22.672827 22.687962 22.693518 22.707829 22.738975 22.786089 22.799522 31.506033 31.584930 41.548486 29.116345 22.047238 22.047005 15.957584 15.957726 15.957716 15.957808 15.957604 15.953076 15.955205 15.952240 15.956082 15.954736 15.956248 15.955520 15.954496 15.955951 15.955602 15.956329 15.954647 15.954518 2.298235 1.996598 1.925251 1.610001 1.493711 1.541739 1.594959 1.620075 1.618304 1.561775 1.570107 1.622734 1.646619 1.462447 1.572415 1.447442 1.550345 1.394289 1.571963 1.106215 1.222878 1.418497 1.296219 1.263888 1.098188 1.403367 1.390563 1.465280 1.369734 1.292997 1.477342 1.193018 1.237124 1.451784 1.025880 1.350361 1.181331 1.283074 1.398884 1.109065 1.274136 1.388175 1.461508 1.466880 1.540025 1.616360 1.212670 1.361172 1.153627 1.931491 1.255199 1.910139 1.780979 1.421620 1.446087 1.414237 1.445892 2.100344 1.934470 1.652044 1.513039 1.474618 1.456309 1.361249 1.239240 1.312757 1.265236 1.313609 1.214233 1.218216 1.447056 1.265736 1.134670 1.226870 1.300628 1.393614 1.472242 1.459685 1.094740 1.332565 1.363410 1.192431 1.294854 1.517361 1.445532 1.430898 1.417056 1.130014 1.158724 1.180448 1.385814 1.412639 1.269657 1.167520 1.502537 1.334973 1.637913 1.477735 1.517364 1.914777 1.603996 1.361752 1.436201 1.559115 1.452945 1.370587 2.001165 1.999799 1.898467 1.566661 1.701934 2.048582 1.902623 2.000394 1.773034 1.685980 1.653281 1.920019 1.727688 1.832334 1.738042 1.848805 1.865470 2.011304 2.100702 2.003362 2.203448 2.070582 2.361332 2.134796 2.177685 2.300716 1.851484 2.005471 2.030658 1.917285 1.761291 2.012411 1.906251 2.605428 1.967869 2.360096 2.054543 2.017835 1.950955 2.318102 3.193470 2.030501 3.097921 2.040297 2.100457 2.003896 2.260367 2.190752 2.328542 2.604232 2.278844 2.366163 2.418541 2.575697 2.499323 2.575125 2.715805 2.365131 2.659770 2.784153 2.894881 2.881002 2.909312 2.965368 2.911186 2.934727 2.852218 2.840095 2.950994 3.024899 2.865259 2.693108 2.943855 2.963798 2.971318 2.723702 2.802760 2.642303 2.654976 2.654378 2.820396 2.717823 2.622600 2.625316 2.899731 2.758007 2.953876 2.772145 2.923211 2.779734 3.068580 2.909320 3.975962 2.951192 2.968698 3.407130 3.838519 5.159038 57.410126 57.407072 57.397768 57.407113 57.398102 57.408216 57.406749 57.399336 57.400931 57.409787 57.396338 57.395339 57.401828 57.399138 57.394057 57.387994 57.382497 57.387356 80.072021 80.068239 105.843185 8.758014644238D+02 PT5382.100S 2017-11-16T23:31:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O N N 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 H H -0.286359 -0.116937 -0.146137 -0.333875 -0.352285 -0.281143 0.226013 0.299318 0.469715 0.258867 -0.405936 -0.405664 -0.431896 -0.392031 -0.238273 -0.239937 -0.236283 -0.244665 -0.632944 -0.630853 -0.250470 0.261007 0.256169 0.251592 0.262971 0.257352 0.251492 0.253632 0.231175 0.230729 0.228006 0.228092 0.268945 0.222890 0.221671 0.221037 0.223774 0.270135 0.231107 0.00000 -9.92929 -9.92428 -9.91966 -9.91154 -9.91056 -9.90897 -9.90844 -9.90797 -9.90746 -9.90722 -9.90491 -9.90228 -9.90218 -9.90143 -9.89894 -9.89847 -0.97978 -0.86596 -0.81342 -0.78936 -0.77070 -0.73073 -0.69585 -0.67216 -0.66819 -0.65725 -0.65449 -0.62219 -0.60809 -0.55146 -0.54659 -0.54019 -0.52602 -0.50834 -0.49258 -0.46944 -0.45594 -0.43499 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0.58209 0.60208 0.60572 0.61476 0.62460 0.63128 0.63765 0.65389 0.65974 0.67243 0.67981 0.69451 0.70441 0.71318 0.73230 0.74471 0.75924 0.77462 0.81302 0.83251 0.84409 0.86052 0.86887 0.89838 0.90558 0.92155 0.92644 0.93600 0.93805 0.94322 0.96006 0.98189 0.99595 1.01008 1.01864 1.03656 1.04552 1.05711 1.07156 1.07422 1.09760 1.12196 1.12640 1.13626 1.14659 1.15229 1.18336 1.19621 1.21590 1.23301 1.23859 1.24932 1.28507 1.31794 1.36589 1.37327 1.42085 1.46691 1.47656 1.53307 1.58698 1.80024 22.29381 22.38355 22.41614 22.52295 22.54448 22.55367 22.56501 22.58176 22.58481 22.60309 22.63735 22.67283 22.68796 22.69352 22.70783 22.73898 22.78609 22.79952 31.50603 31.58493 41.54849 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 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0.91480 0.85995 0.22278 0.03649 0.23785 1.17438 0.81402 0.75198 0.55560 0.83906 0.91619 0.85932 0.22010 0.03762 0.22999 1.17439 0.81403 0.75154 0.55657 0.90242 0.83360 0.87703 0.11092 0.18433 0.23028 1.17438 0.81401 0.75088 0.55983 0.89869 0.84915 0.86714 0.06546 0.21537 0.18336 1.17443 0.81415 0.75595 0.53130 0.82501 0.93171 0.84258 0.13922 0.10398 0.11242 1.17442 0.81416 0.75450 0.53373 0.82706 0.93190 0.84425 0.13663 0.11237 0.10698 1.17442 0.81414 0.75495 0.52624 0.89699 0.83856 0.86768 0.04665 0.20297 0.10627 1.17442 0.81413 0.75523 0.52534 0.89875 0.83066 0.87377 0.05643 0.13788 0.16669 1.17425 0.81438 0.73250 0.70535 0.97968 0.88598 0.82305 0.21814 0.16929 0.12317 1.17425 0.81439 0.73204 0.70422 0.83278 0.92269 0.93366 0.12327 0.19030 0.19546 1.17442 0.81417 0.75452 0.53644 0.91251 0.83095 0.85952 0.15655 0.14086 0.06756 0.51684 0.22980 0.50964 0.23072 0.51587 0.23520 0.51524 0.23291 0.51532 0.23282 0.51606 0.24436 0.51529 0.24292 0.51596 0.25747 0.51589 0.25763 0.51634 0.25963 0.51634 0.26040 0.50501 0.21088 0.51124 0.27047 0.51096 0.26897 0.51098 0.26877 0.51125 0.26910 0.50767 0.21772 0.51608 0.25704 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 O N N 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 H H -0.301921 -0.157319 -0.146478 -0.330253 -0.369272 -0.256723 0.263819 0.281655 0.466979 0.283585 -0.408369 -0.398272 -0.435124 -0.378286 -0.230746 -0.235991 -0.228875 -0.233295 -0.625774 -0.623060 -0.247497 0.253361 0.259640 0.248924 0.251849 0.251855 0.239581 0.241789 0.226570 0.226489 0.224032 0.223269 0.284112 0.218297 0.220068 0.220254 0.219644 0.274609 0.226873 0.00000 4.94261205e-01 3.10294727e-01 8.21274605e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2563 0.7887 0.2087 1.4980 -105.1020 -117.7976 -118.2578 -0.4142 -1.9254 3.2129 8.6171 -4.0784 -4.5387 -0.4142 -1.9254 3.2129 36.7506 39.8350 -5.4468 -6.9283 -41.5829 -9.3413 -8.1474 -1.4192 -8.1192 6.0622 -5195.9161 -2312.7820 -744.9419 4.7671 -71.0902 -12.1479 -200.1925 68.8886 -213.8925 -1320.4728 -1062.0496 -526.3107 -10.8233 83.2831 0.9769 0 -880.2586361 6.473E-9 9.735E-6 6.4066082,-3.0322278,-3.3743804,-0.3079406,-1.4314961,2.3887035 C01 [X(C18H18N2O1)] 0.4942612 0.3102947 0.0821275 @ -0.000020491 0.000008628 -0.000005416 -0.000005871 -0.000009201 -0.000000616 -0.000006458 0.000007377 -0.000013416 -0.000026359 -0.000002340 -0.000008058 0.000051147 0.000008693 -0.000001184 0.000019401 0.000006608 0.000019513 -0.000004843 -0.000006584 0.000002511 -0.000008992 -0.000007437 -0.000012105 -0.000025833 0.000004950 0.000010629 0.000022737 -0.000014107 -0.000005575 0.000004068 0.000012191 0.000007024 0.000006036 0.000001373 0.000004566 0.000000945 0.000006150 0.000002241 0.000001871 0.000002482 -0.000003157 -0.000000046 -0.000004638 -0.000000410 0.000011185 -0.000002925 0.000007486 -0.000004511 0.000006205 0.000003702 0.000002957 0.000004316 0.000000961 0.000002814 -0.000017241 -0.000020337 0.000026501 -0.000006180 0.000021934 -0.000002683 0.000005134 -0.000000398 -0.000003802 0.000003368 0.000000426 -0.000012894 -0.000000810 0.000002285 -0.000002946 -0.000009025 -0.000002868 0.000002828 0.000005281 0.000001842 0.000002912 -0.000003817 0.000003355 -0.000003359 0.000003799 -0.000001110 -0.000001322 0.000002662 0.000003849 0.000005754 0.000001671 0.000004021 0.000005953 -0.000001938 0.000005008 -0.000002968 0.000007812 -0.000001265 0.000001902 0.000004965 0.000003638 -0.000000964 0.000000454 0.000000995 -0.000007628 -0.000000246 -0.000004651 -0.000007969 -0.000000581 -0.000004706 -0.000005017 -0.000011095 -0.000007312 -0.000006070 -0.000005808 -0.000006446 -0.000006404 -0.000007321 -0.000009574 -0.000001582 0.000007174 0.000002620 260.2053999999998 AuxInfo=1/0/N:19,20,21,17,18,15,16,13,14,11,12,9,7,8,5,4,6,10,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.2/rA:39ON2NCCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6s7;s5;s1s2s3;s7;s8;s9;s9;s11;s12s15;s13;s14;s3;s3;s17s18;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000213554 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:19,20,21,17,18,15,16,13,14,11,12,9,7,8,5,4,6,10,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.2/rA:39ON2NCCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6s7;s5;s1s2s3;s7;s8;s9;s9;s11;s12s15;s13;s14;s3;s3;s17s18;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-956.inp" -scrdir="/scratch/" chk=000213554-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 000213554 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000047 0.086649 0.027716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.401350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.2813148556 246 576 246 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:19,20,21,17,18,15,16,13,14,11,12,9,7,8,5,4,6,10,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.2/rA:39ON2NCCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6s7;s5;s1s2s3;s7;s8;s9;s9;s11;s12s15;s13;s14;s3;s3;s17s18;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351134 0.000000 2.363385 2.409484 0.000000 2.435871 1.490370 3.613850 0.000000 3.607116 2.544157 4.698487 1.578982 0.000000 1.506572 2.436931 3.600749 1.580086 2.534528 0.000000 3.486173 3.342959 4.943631 2.438825 1.525232 2.412363 0.000000 2.501380 3.316198 4.419416 2.453383 2.443698 1.513509 1.415384 0.000000 4.856541 3.747717 6.060642 2.590481 1.530814 3.574520 2.570464 3.528370 0.000000 1.428820 1.316995 1.372705 2.266640 3.438962 2.318420 3.751659 3.256879 4.765253 0.000000 4.712309 4.601481 6.042132 3.821818 2.635747 3.745615 1.411576 2.448528 3.315020 4.977160 0.000000 3.211539 4.556860 5.155368 3.835774 3.778535 2.629205 2.460865 1.410740 4.767886 4.213119 2.850289 0.000000 5.862799 4.278741 6.677324 3.448207 2.548994 4.734763 3.819627 4.847916 1.418954 5.488578 4.434898 6.129401 0.000000 5.374050 4.789839 6.976603 3.405842 2.579612 3.911845 3.014492 3.726355 1.418879 5.619936 3.568301 4.731645 2.438668 0.000000 5.117985 5.555808 6.593631 4.819919 3.893892 4.310808 2.437209 2.809399 4.603526 5.642781 1.414447 2.455773 5.801537 4.600374 0.000000 4.505487 5.539986 6.209796 4.828153 4.339628 3.881251 2.824604 2.432333 5.201968 5.326621 2.460607 1.414064 6.526397 5.098133 1.418309 0.000000 7.082892 5.589396 7.998776 4.671734 3.856703 5.865731 4.992251 5.984461 2.463818 6.790672 5.474372 7.200173 1.412675 2.822243 6.777175 7.539562 0.000000 6.682397 5.989302 8.249951 4.639168 3.875797 5.221865 4.404981 5.115947 2.461572 6.896585 4.797663 6.052254 2.817948 1.413113 5.780378 6.341230 2.442594 0.000000 3.727091 2.895255 1.468169 4.351146 5.278606 4.762837 5.778337 5.541886 6.566121 2.450981 6.805954 6.392421 6.902793 7.671441 7.509261 7.328213 8.215312 8.871322 0.000000 2.773603 3.739892 1.467127 4.715666 5.806207 4.250666 5.749424 4.951027 7.205505 2.493302 6.754771 5.328491 7.966907 7.971384 7.030537 6.393496 9.282299 9.285537 2.515658 0.000000 7.442523 6.332702 8.707801 5.167456 4.381162 6.074245 5.233893 6.100524 2.851526 7.410984 5.631084 7.172526 2.449424 2.452078 6.773373 7.465123 1.414254 1.414127 9.117774 9.882042 0.000000 3.129725 2.131923 4.251124 1.104336 2.220578 2.254211 3.294580 3.314663 2.596543 2.974664 4.645054 4.667197 3.226710 3.280286 5.685229 5.696894 4.245715 4.284924 4.881570 5.373240 4.695753 0.000000 4.060092 2.498540 4.595576 2.175181 1.105769 3.314001 2.176926 3.205967 2.149447 3.526030 2.966707 4.465578 2.628620 3.433201 4.285113 4.891656 4.030346 4.595686 4.896121 5.817076 4.839122 2.841671 0.000000 2.088034 3.269435 4.310472 2.283352 3.296020 1.102108 3.202749 2.213342 3.983118 3.106357 4.472294 3.031801 5.154463 4.000195 4.923725 4.346037 6.104969 5.164563 5.523850 4.805254 6.113633 2.489952 4.205890 0.000000 5.580022 5.069609 6.687531 4.348562 2.909584 4.593820 2.181894 3.444631 3.285101 5.643413 1.095902 3.946167 4.136285 3.648923 2.184025 3.454336 5.085735 4.696911 7.268893 7.527027 5.329519 5.082783 2.978265 5.336839 0.000000 3.164184 4.985742 5.194449 4.362774 4.624796 2.910391 3.453584 2.181797 5.617692 4.392845 3.945925 1.095671 6.982166 5.517198 3.452111 2.185861 8.035309 6.798330 6.554460 5.097807 7.960825 5.113104 5.338586 3.056462 5.041815 0.000000 5.887569 3.970087 6.303904 3.526097 2.734863 4.982507 4.125925 5.173743 2.176406 5.256234 4.762471 6.499702 1.097229 3.432759 6.170550 6.916714 2.177760 3.915173 6.312652 7.675140 3.442403 3.406458 2.383221 5.551516 4.415877 7.351550 0.000000 5.003517 4.912208 6.869248 3.465858 2.791456 3.502752 2.691422 3.115647 2.179204 5.510968 3.209093 3.907932 3.434158 1.096411 3.973515 4.275924 3.918554 2.176170 7.743730 7.696468 3.442670 3.512532 3.792462 3.484411 3.560285 4.640332 4.340785 0.000000 6.184082 6.551892 7.556163 5.852926 4.803034 5.405916 3.431747 3.905468 5.379831 6.664230 2.177918 3.444922 6.479346 5.323187 1.096092 2.179121 7.365854 6.370852 8.408289 7.962574 7.323335 6.705579 5.083834 6.005834 2.513676 4.353596 6.844994 4.741041 0.000000 5.275359 6.527114 6.957575 5.863844 5.434783 4.796248 3.920386 3.429200 6.268085 6.186920 3.449176 2.179803 7.598689 6.070276 2.180411 1.095830 8.573539 7.251017 8.120416 6.949605 8.426307 6.721934 5.971498 5.158403 4.354115 2.520483 8.004625 5.184062 2.503157 0.000000 7.917555 6.221937 8.611220 5.482830 4.725265 6.789197 5.943877 6.970668 3.453228 7.483223 6.396356 8.218188 2.177145 3.918322 7.732796 8.548587 1.096095 3.437815 8.663914 9.958282 2.180035 5.012573 4.714190 7.057755 5.914991 9.059767 2.504922 5.014621 8.280371 9.591149 0.000000 7.273434 6.853497 9.024587 5.434832 4.754107 5.780117 5.051971 5.608290 3.451170 7.655178 5.343662 6.363119 3.914161 2.176632 6.126630 6.595293 3.437284 1.096228 9.748624 9.965319 2.178956 5.072981 5.559780 5.565435 5.312739 7.032309 5.011389 2.501462 6.652409 7.400669 4.345861 0.000000 3.915329 2.392975 2.097652 3.875994 4.695412 4.640078 5.441400 5.433213 5.860364 2.496352 6.486790 6.466959 6.029092 7.057581 7.368801 7.362246 7.311888 8.181266 1.100172 3.429034 8.298294 4.311596 4.208028 5.431026 6.825527 6.776695 5.360276 7.269430 8.262997 8.251582 7.688017 9.115691 0.000000 4.366952 3.693777 2.126469 5.110181 6.187607 5.489420 6.753620 6.425676 7.394205 3.205001 7.843379 7.261028 7.669040 8.470050 8.537175 8.278864 8.919760 9.617543 1.107808 2.799186 9.824645 5.476616 5.857684 6.110437 8.326314 7.315842 7.070000 8.556458 9.460454 9.045107 9.317507 10.481514 1.801227 0.000000 4.358901 3.613183 2.130847 5.046370 5.742984 5.402098 6.093036 5.936962 7.104942 3.164186 6.943024 6.661388 7.440295 8.251037 7.565079 7.439798 8.794697 9.491029 1.108359 2.823480 9.738449 5.710640 5.230239 6.261332 7.355804 6.862110 6.792328 8.302801 8.372341 8.170851 9.227514 10.384206 1.798616 1.797971 0.000000 3.531901 4.366095 2.129256 5.391946 6.271578 4.937716 6.077073 5.366725 7.746150 3.204744 6.903902 5.593122 8.504673 8.559547 7.074438 6.474367 9.867551 9.914504 2.814451 1.108804 10.511185 6.169344 6.161310 5.605886 7.640430 5.403548 8.155872 8.268543 7.911000 6.944342 10.532643 10.612435 3.798191 3.191932 2.670380 0.000000 3.542087 4.411851 2.125165 5.431610 6.658724 5.023913 6.723838 5.895014 7.986748 3.234680 7.794267 6.295702 8.675398 8.748087 8.097598 7.422384 9.947808 10.010702 2.803331 1.108229 10.562055 5.930905 6.677243 5.430181 8.560415 5.976996 8.356767 8.504912 9.046810 7.958296 10.577936 10.684687 3.778253 2.631287 3.213006 1.796281 0.000000 2.256535 3.901415 2.109527 4.552269 5.655972 3.739163 5.403125 4.393109 7.020498 2.585055 6.406121 4.593374 7.939544 7.610535 6.539368 5.732667 9.217507 8.934572 3.437934 1.098756 9.667892 5.218867 5.859519 4.158905 7.286403 4.204106 7.797039 7.203027 7.494129 6.219243 9.984825 9.517944 4.205722 3.784584 3.806672 1.794639 1.794993 0.000000 8.482390 7.379353 9.756625 6.222553 5.476957 7.106244 6.301008 7.145553 3.947409 8.464152 6.632079 8.173101 3.443758 3.445827 7.724889 8.429543 2.182581 2.182563 10.141878 10.934969 1.095886 5.680825 5.913259 7.069603 6.283461 8.940075 4.348936 4.347893 8.211044 9.354090 2.515046 2.513480 9.298943 10.814653 10.780748 11.585524 11.587205 10.713896 0.000000 C18H18N2O 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 0 260.2053999999998 AuxInfo=1/0/N:19,20,21,17,18,15,16,13,14,11,12,9,7,8,5,4,6,10,2,3,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.2/rA:39ON2NCCCC3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s6s7;s5;s1s2s3;s7;s8;s9;s9;s11;s12s15;s13;s14;s3;s3;s17s18;s4;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4600741 0.2166445 0.1651146 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= 13203 NPrTT= 67656 LenC2= 11708 LenP2D= 37631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.28D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.968136921508 -880.018205414269 -0.050068492761 -880.165729879405 -0.147524465136 -879.589621774890 0.576108104515 -880.202043916964 -0.612422142075 -880.257624370535 -0.055580453570 -880.258581775967 -0.000957405432 -880.258693437642 -0.000111661675 -880.258713566419 -0.000020128778 -880.258670785737 0.000042780682 -880.258670476423 0.000000309315 -880.258671125052 -0.000000648629 -880.258671295607 -0.000000170555 -880.258671330894 -0.000000035287 -880.258671331925 -0.000000001031 -880.258671332022 -0.000000000097 -880.258671332053 -0.000000000031 -880.258671332 17 8.758014654697e+02 -5.228473041561e+03 1.882131589903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063787. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.86D+02 8.64D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.14D+02 2.75D+00. 117 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.53D-01 5.41D-02. 117 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 9.97D-05 8.07D-04. 84 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 2.16D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.08D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.51D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.761 -12.372 211.714 2.244 -13.134 148.121 411.772 -38.654 383.788 23.919 -49.125 295.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3801.500S 2017-11-16T23:47:59.000+01:00 -18.78660 -14.02714 -13.96089 -10.00015 -9.95762 -9.92928 -9.92429 -9.91966 -9.91152 -9.91056 -9.90894 -9.90843 -9.90796 -9.90746 -9.90723 -9.90489 -9.90228 -9.90219 -9.90143 -9.89895 -9.89848 -0.97979 -0.86597 -0.81342 -0.78935 -0.77071 -0.73073 -0.69584 -0.67215 -0.66819 -0.65725 -0.65449 -0.62219 -0.60809 -0.55145 -0.54659 -0.54019 -0.52602 -0.50834 -0.49259 -0.46944 -0.45595 -0.43499 -0.43149 -0.42718 -0.41409 -0.40787 -0.40314 -0.39511 -0.39246 -0.37918 -0.37780 -0.36822 -0.35973 -0.35754 -0.35407 -0.34665 -0.33819 -0.33623 -0.32954 -0.32032 -0.31356 -0.30657 -0.29769 -0.29311 -0.29031 -0.28279 -0.22832 -0.22484 -0.22094 -0.21718 -0.21101 -0.20711 -0.17052 -0.04844 -0.03844 -0.03319 -0.03124 0.01983 0.05160 0.08041 0.08844 0.09095 0.09586 0.10115 0.10545 0.10949 0.11472 0.12408 0.12863 0.13154 0.13468 0.14019 0.14214 0.14637 0.14981 0.15806 0.15936 0.16589 0.17040 0.17248 0.17377 0.17745 0.18830 0.19573 0.20541 0.21031 0.21330 0.21427 0.22039 0.23056 0.23722 0.24304 0.24940 0.25629 0.27167 0.27703 0.27889 0.28464 0.28552 0.29318 0.30086 0.30521 0.30975 0.31381 0.31531 0.32346 0.32686 0.33557 0.34087 0.34818 0.35455 0.35572 0.35879 0.36184 0.36734 0.37025 0.37970 0.38316 0.39147 0.39455 0.40507 0.40893 0.41542 0.42007 0.42704 0.43363 0.44094 0.44483 0.45117 0.45686 0.46821 0.47761 0.48187 0.48939 0.49268 0.51190 0.52003 0.53338 0.53965 0.54973 0.55188 0.56486 0.58212 0.60209 0.60571 0.61477 0.62461 0.63130 0.63767 0.65388 0.65973 0.67245 0.67981 0.69452 0.70439 0.71319 0.73230 0.74472 0.75924 0.77465 0.81306 0.83251 0.84409 0.86052 0.86885 0.89840 0.90559 0.92158 0.92644 0.93601 0.93807 0.94322 0.96008 0.98188 0.99596 1.01010 1.01865 1.03656 1.04552 1.05710 1.07160 1.07421 1.09760 1.12196 1.12640 1.13626 1.14659 1.15229 1.18338 1.19621 1.21593 1.23300 1.23860 1.24931 1.28508 1.31791 1.36590 1.37326 1.42076 1.46691 1.47654 1.53309 1.58700 1.80024 22.29382 22.38356 22.41613 22.52295 22.54448 22.55366 22.56501 22.58176 22.58482 22.60310 22.63735 22.67283 22.68797 22.69352 22.70784 22.73898 22.78609 22.79954 31.50602 31.58493 41.54847 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 O N N 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 H H -0.301844 -0.157324 -0.146279 -0.330240 -0.369255 -0.256740 0.263922 0.281863 0.466943 0.283279 -0.408449 -0.398402 -0.435155 -0.378309 -0.230811 -0.235951 -0.228829 -0.233270 -0.625746 -0.623212 -0.247542 0.253334 0.259624 0.248903 0.251842 0.251888 0.239609 0.241773 0.226590 0.226484 0.224017 0.223277 0.284118 0.218291 0.220061 0.220291 0.219688 0.274659 0.226901 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 C C C C C C C C C C C C C C C C C C -0.301844 -0.157324 -0.146279 -0.076906 -0.109631 -0.007837 0.263922 0.281863 0.466943 0.283279 -0.156607 -0.146514 -0.195546 -0.136535 -0.004221 -0.009468 -0.004811 -0.009994 0.096725 0.091426 -0.020641 0.00000 -4.87343585e-01 3.30788605e-01 -1.53475358e-02 2.52761235e+02 -1.23719919e+01 2.11713628e+02 2.24446846e+00 -1.31342596e+01 1.48121303e+02 -8.5897 -0.0006 -0.0005 0.0003 6.2362 7.9998 17.3587 24.6145 46.9256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7827 24.3587 46.9200 58.6895 61.5390 84.9412 92.1358 124.9609 145.1930 182.6432 209.7663 227.7358 231.6657 251.3732 292.7733 314.1505 370.7228 403.0786 407.8983 455.7555 472.6392 488.8320 531.8345 566.8931 584.1732 605.5048 615.7974 620.4062 649.5376 668.2633 705.7866 722.5718 756.1241 761.7396 775.0021 821.3628 833.5958 847.3827 853.9256 875.7711 880.0938 899.2505 917.3100 927.5011 954.3564 969.3231 976.5226 990.2675 990.6168 993.1719 1002.5685 1021.2651 1026.1165 1028.8627 1068.3655 1079.6724 1089.4106 1100.3348 1147.1375 1148.2975 1168.5871 1170.8504 1173.1738 1177.1131 1188.2924 1197.3897 1202.1235 1243.5537 1247.9198 1259.2372 1267.7360 1280.2420 1297.7473 1307.5521 1337.7688 1379.9932 1388.8993 1389.1116 1423.9485 1439.8054 1440.7649 1447.7398 1473.3742 1473.8846 1476.8222 1481.6896 1484.3719 1495.0026 1590.1921 1595.8444 1611.4446 1616.5145 1669.8437 2953.2171 2959.9298 3017.5673 3019.2884 3023.9094 3028.1764 3060.6100 3115.7259 3117.4150 3120.3875 3122.5648 3132.2460 3133.2935 3133.4557 3143.3871 3144.2653 3160.7800 3161.0922 3.7562 4.3631 2.2158 2.5154 4.4396 2.5600 3.0415 1.1089 3.2907 5.0172 3.4472 3.0754 4.5531 4.5244 4.8868 4.2466 3.1392 2.8212 3.4479 3.7893 4.4152 4.1289 4.2583 4.9563 5.3723 4.9756 5.7545 5.4601 9.4457 5.1071 1.7014 4.4995 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