Gaussian 09 GINC-KIMIK2020 CBGUSER 000199143 EM64L-G09RevD.01 2-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 306.2141999999998 0 1 AuxInfo=1/0/N:24,16,19,23,22,8,9,10,11,15,12,21,13,18,17,20,14,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45OONNN2N2NCCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s5s7;s1s2;s6;s20s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s21;s21;s22;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3764.inp" -scrdir="/scratch/" chk=000199143.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 000199143 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 18 19 20 21 21 22 22 23 24 24 24 17 21 18 21 8 9 12 10 11 14 14 20 14 22 20 24 42 10 25 26 11 27 28 29 30 31 32 13 33 34 15 16 17 35 19 36 18 19 37 23 38 39 23 40 41 43 44 45 1.3898 1.4653 1.3908 1.4649 1.5011 1.5019 1.5016 1.4929 1.4917 1.4059 1.3813 1.3811 1.394 1.3544 1.3937 1.4769 1.021 1.5413 1.1113 1.113 1.5427 1.1111 1.1117 1.1143 1.1143 1.1133 1.1145 1.5111 1.113 1.117 1.4208 1.3958 1.3744 1.0893 1.4149 1.0892 1.4273 1.3757 1.0856 1.4175 1.0977 1.0977 1.3973 1.0981 1.0797 1.103 1.1057 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 17 18 8 8 9 10 10 11 14 14 20 20 24 3 3 3 10 10 25 3 3 3 11 11 27 4 4 4 8 8 29 4 4 4 9 9 31 3 3 3 13 13 33 12 12 15 4 4 5 13 13 17 13 13 19 1 1 15 2 2 17 16 16 18 5 5 7 1 1 1 2 2 38 6 6 23 20 20 22 7 7 7 43 43 44 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 21 9 12 12 11 14 14 20 22 24 42 42 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 15 16 16 5 6 6 17 35 35 19 36 36 15 18 18 17 19 19 18 37 37 7 23 23 2 38 39 38 39 39 23 40 40 22 41 41 43 44 45 44 45 45 106.0594 105.9542 110.6022 110.8441 110.0142 111.0003 118.2218 118.3216 117.0883 116.814 120.3896 117.0016 115.5794 109.5261 113.2193 107.92 109.897 109.2355 106.9328 109.2401 108.1718 113.3212 109.138 109.7088 107.1633 111.5632 106.8436 110.4608 110.4169 110.2745 107.1336 111.5121 110.4992 106.8616 110.2812 110.3232 107.2202 110.5955 112.8811 107.8502 110.8565 108.1243 106.2852 118.781 119.7632 121.4362 117.9074 117.8458 123.9702 116.1457 120.8605 122.986 122.0966 120.0361 117.8673 127.9233 109.8377 122.239 109.9523 128.0848 121.9628 116.1191 121.5442 122.3367 114.3198 121.6352 123.9188 108.1964 107.8573 107.8597 107.8898 107.8915 116.8757 123.4066 115.5642 121.0285 117.0289 121.8372 121.125 109.4258 110.2833 112.9736 107.3964 108.4715 108.1187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 21 21 17 17 17 21 21 18 18 18 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 20 20 14 14 22 22 14 14 24 24 42 42 20 20 20 42 42 42 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 33 33 34 34 12 12 16 16 12 12 15 15 13 13 35 35 13 13 36 36 1 1 15 15 2 2 17 17 5 5 7 7 6 6 40 40 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 17 17 21 21 21 18 18 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 20 20 14 14 22 22 20 20 20 20 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 15 18 2 38 39 17 19 1 38 39 10 25 26 10 25 26 11 27 28 11 27 28 13 33 34 13 33 34 8 29 30 8 29 30 9 31 32 9 31 32 5 6 5 6 4 6 7 23 4 5 23 40 5 23 5 23 43 44 45 43 44 45 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 16 15 16 15 16 17 35 17 35 19 36 19 36 1 18 1 18 18 37 18 37 2 19 2 19 16 37 16 37 22 41 22 41 20 41 20 41 179.9335 -0.0138 -0.0187 -116.4821 116.4479 -0.0531 179.8363 0.0443 116.4866 -116.4017 58.9901 -64.0386 177.8099 -178.7085 58.2628 -59.8888 -59.1879 -177.8752 63.4573 178.0264 59.339 -59.3285 67.0323 -57.8164 -174.9243 -170.3244 64.8269 -52.281 55.1788 -65.5888 178.2123 -86.3345 152.898 36.699 -55.5188 -178.5525 65.1155 85.9518 -37.0819 -153.414 162.1142 -23.6824 23.4141 -162.3825 172.1517 -1.6666 175.4467 -0.6212 -171.2525 2.5694 -1.2036 179.1163 162.5531 -21.4814 13.169 -170.8655 178.8086 60.883 -60.2338 -31.395 -149.3205 89.5627 -56.7186 61.9375 -179.8583 68.2563 -173.0876 -54.8834 -174.721 -56.0649 62.1393 57.2958 -179.5462 -61.2891 175.3795 -61.4625 56.7946 -67.4841 55.6739 173.931 48.0515 -133.5338 174.0429 -7.5424 -69.8243 108.5905 178.2375 -2.7492 -0.1496 178.8637 -178.0687 1.9293 0.3028 -179.6991 179.9673 -0.0912 0.9772 -179.0814 -0.1947 179.8838 179.8072 -0.1143 0.0435 -179.8539 -179.9074 0.1952 -179.9249 -0.0041 -0.0474 179.8734 1.8343 -179.2408 -173.8471 5.0779 -0.8806 -179.8137 178.7825 -0.1506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13766 LenP2D= 42941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.00D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00165 0.00365 0.00484 0.00642 0.00725 0.00803 0.00995 0.01087 0.01490 0.01612 0.01689 0.01752 0.01809 0.01892 0.01907 0.01957 0.01986 0.02026 0.02032 0.02047 0.02131 0.02167 0.02174 0.02210 0.02246 0.02619 0.02642 0.03955 0.04472 0.04652 0.04868 0.05316 0.05452 0.05476 0.06039 0.06179 0.06399 0.07032 0.07264 0.07334 0.07787 0.08692 0.08885 0.08942 0.08996 0.09135 0.09861 0.10032 0.10171 0.11588 0.11842 0.12569 0.13412 0.15221 0.15489 0.15848 0.15995 0.16002 0.16005 0.16006 0.16026 0.16088 0.16304 0.16753 0.18361 0.21806 0.22027 0.22375 0.22477 0.23028 0.23581 0.24295 0.24605 0.24952 0.24998 0.25027 0.25069 0.25713 0.26925 0.27167 0.27982 0.30290 0.30852 0.31336 0.31800 0.31999 0.32080 0.32138 0.32171 0.32307 0.32401 0.32426 0.32437 0.32487 0.32734 0.32920 0.33034 0.33237 0.33364 0.33843 0.33898 0.33922 0.34053 0.34848 0.34901 0.34996 0.35331 0.35600 0.35686 0.36148 0.36939 0.39372 0.40512 0.41393 0.41919 0.44067 0.44282 0.44827 0.44973 0.46045 0.46307 0.47000 0.47979 0.48599 0.48867 0.51018 0.52618 0.54084 RFO step: Lambda=-4.96884253D-08. 1 2 3 0.00154546 0.00000158 0.00000000 0.00000111 0.00000051 0.00000051 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 R43 R44 R45 R46 R47 R48 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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.68345 2.80918 2.68148 2.81181 2.80932 2.80494 2.79997 2.78478 2.78088 2.61359 2.59458 2.58800 2.61714 2.57338 2.60794 2.76023 1.92844 2.91046 2.11583 2.08727 2.91412 2.09109 2.11670 2.09643 2.07927 2.07944 2.09702 2.88402 2.11656 2.09640 2.69654 2.67534 2.63380 2.06542 2.69076 2.07126 2.66800 2.63713 2.06516 2.70326 2.08646 2.08597 2.65987 2.07253 2.06175 2.08265 2.09429 2.09424 1.84426 1.84102 1.93704 1.96859 1.96444 2.00067 2.13910 2.14322 2.04684 2.01245 2.17017 2.01133 2.10167 1.92889 1.93930 1.89592 1.90474 1.90991 1.88436 1.92703 1.89700 1.94925 1.90649 1.89828 1.88498 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0.00003 -0.00015 -0.00015 -0.00013 0.00009 0.00008 0.00001 0.00096 0.00096 0.00089 -0.00005 0.00000 -0.00007 -0.00092 -0.00087 -0.00095 -0.00040 -0.00058 0.00054 0.00037 -0.00021 -0.00003 0.00016 0.00004 0.00016 -0.00003 0.00008 -0.00001 0.00045 0.00058 -0.00041 -0.00028 0.00006 0.00000 0.00001 0.00096 0.00090 0.00091 -0.00005 -0.00006 0.00002 -0.00012 -0.00013 -0.00005 -0.00006 -0.00007 0.00001 -0.00002 -0.00008 0.00002 0.00000 -0.00005 0.00005 0.00004 -0.00001 0.00008 -0.00030 -0.00029 -0.00032 -0.00030 -0.00034 -0.00032 -0.00005 -0.00006 -0.00007 -0.00007 0.00006 0.00002 0.00007 0.00003 -0.00022 0.00002 -0.00021 0.00003 -0.00003 0.00002 0.00001 0.00006 0.00000 0.00023 -0.00021 0.00002 0.00026 0.00020 -0.00002 -0.00007 0.00001 0.00003 -0.00013 -0.00011 -0.00007 -0.00009 0.00003 0.00001 -0.00013 -0.00004 -0.00013 -0.00001 0.00008 0.00005 -0.00004 -0.00001 0.00003 0.00007 0.00001 0.00009 -0.00004 0.00000 -0.00001 0.00009 0.00001 -0.00008 0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00002 -0.00002 0.00005 -0.00008 -0.00004 0.00001 0.00006 0.00000 0.00010 -0.00005 0.00001 -0.00003 0.00008 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00007 0.00006 0.00005 -0.00004 -0.00009 -0.00003 -0.00011 0.00003 0.00005 -0.00004 0.00002 0.00006 -0.00002 -0.00003 0.00006 -0.00010 0.00000 0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00006 0.00004 0.00000 -0.00001 0.00005 -0.00002 0.00002 0.00006 -0.00001 -0.00010 0.00006 0.00002 -0.00006 0.00000 0.00002 -0.00003 0.00004 -0.00004 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00012 0.00009 -0.00003 0.00010 -0.00007 0.00006 -0.00003 -0.00002 -0.00004 0.00007 -0.00004 0.00005 -0.00010 0.00005 -0.00002 0.00001 0.00001 -0.00008 0.00005 0.00003 0.00004 0.00003 -0.00007 -0.00002 0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00006 0.00012 -0.00024 0.00019 -0.00008 0.00008 -0.00130 -0.00171 0.00272 0.00268 0.00272 0.00170 0.00127 -0.00271 -0.00267 -0.00272 -0.00013 -0.00014 -0.00006 -0.00028 -0.00029 -0.00021 0.00013 0.00006 0.00011 0.00031 0.00024 0.00029 0.00032 0.00035 0.00032 0.00016 0.00020 0.00017 0.00004 -0.00006 0.00006 0.00121 0.00112 0.00124 -0.00006 -0.00011 -0.00005 -0.00124 -0.00128 -0.00123 -0.00086 -0.00082 0.00041 0.00045 -0.00034 -0.00039 0.00042 0.00016 0.00025 0.00029 0.00003 -0.00002 0.00172 0.00198 -0.00157 -0.00131 0.00090 0.00064 0.00062 0.00435 0.00408 0.00406 -0.00001 0.00002 -0.00006 -0.00008 -0.00004 -0.00013 -0.00007 -0.00003 -0.00012 0.00004 0.00010 0.00008 0.00009 0.00015 0.00013 0.00010 0.00016 0.00013 -0.00081 -0.00083 -0.00085 -0.00087 -0.00085 -0.00087 -0.00012 -0.00005 -0.00010 -0.00002 0.00010 0.00006 0.00007 0.00004 -0.00039 0.00006 -0.00047 -0.00002 0.00000 0.00003 0.00004 0.00007 0.00000 0.00040 -0.00038 0.00002 0.00043 0.00039 -0.00004 -0.00008 0.00011 0.00020 -0.00016 -0.00007 -0.00022 -0.00031 -0.00016 -0.00025 2.68332 2.80914 2.68135 2.81180 2.80940 2.80499 2.79993 2.78477 2.78091 2.61366 2.59459 2.58809 2.61710 2.57337 2.60792 2.76033 1.92845 2.91039 2.11585 2.08727 2.91406 2.09109 2.11671 2.09643 2.07927 2.07943 2.09702 2.88406 2.11657 2.09638 2.69659 2.67526 2.63376 2.06543 2.69082 2.07127 2.66810 2.63709 2.06518 2.70323 2.08654 2.08592 2.65991 2.07253 2.06176 2.08264 2.09431 2.09417 1.84432 1.84107 1.93700 1.96850 1.96441 2.00057 2.13914 2.14327 2.04680 2.01247 2.17023 2.01132 2.10164 1.92895 1.93920 1.89592 1.90477 1.90994 1.88434 1.92706 1.89701 1.94919 1.90652 1.89828 1.88497 1.92054 1.90636 1.88675 1.90095 1.94345 1.90546 1.92085 1.89022 1.90647 1.94150 1.89892 1.90558 1.97304 1.95742 1.86397 1.90177 1.90563 1.85759 2.08358 2.10121 2.09762 2.05081 2.04188 2.19049 2.04614 2.09495 2.14192 2.12895 2.08062 2.07362 2.22400 1.92522 2.13396 1.93095 2.22968 2.12251 2.03715 2.12620 2.11980 2.01767 2.12276 2.14275 1.88307 1.90250 1.90299 1.90199 1.90165 1.96975 2.16978 2.01496 2.09844 2.02404 2.14183 2.11732 1.90393 1.95248 1.95245 1.88379 1.88328 1.88544 3.13555 -0.00881 0.01500 -2.04803 2.07789 0.01040 -3.14097 -0.01557 2.04778 -2.07932 1.01875 -1.09852 3.11433 -3.04181 1.12411 -0.94623 -1.01936 -3.11028 1.09511 3.03896 0.94804 -1.12975 1.20181 -0.95674 -2.98529 -2.87331 1.25132 -0.77723 0.94104 -1.14490 3.06686 -2.17903 2.01821 -0.05321 -0.94284 -3.06866 1.14088 2.17717 0.05135 -2.02229 3.13021 -0.01243 0.01189 -3.13075 3.13481 -0.00564 3.14125 0.00064 -3.13429 0.00616 -0.00178 3.14090 -3.13801 0.00260 0.00485 -3.13774 -3.13673 1.06361 -1.05452 0.00355 -2.07931 2.08575 -0.95345 1.13579 -3.04519 1.18409 -3.00985 -0.90764 -3.04060 -0.95136 1.15085 0.95756 3.05260 -1.13075 3.04274 -1.14541 0.95443 -1.18691 0.90813 3.00796 0.71772 -2.46623 2.90659 -0.27735 -1.35436 1.74488 3.09538 -0.06529 -0.00395 3.11856 -3.09064 0.05272 0.00827 -3.13156 3.13581 -0.00271 0.01385 -3.12467 -0.00554 -3.13951 3.13429 0.00032 -0.00105 -3.13356 3.13795 0.00543 -3.13205 0.00195 -0.00121 3.13280 0.00312 -3.13898 -3.13743 0.00366 -0.00252 3.13957 3.13793 -0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.008581 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.729312e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 18 19 20 21 21 22 22 23 24 24 24 17 21 18 21 8 9 12 10 11 14 14 20 14 22 20 24 42 10 25 26 11 27 28 29 30 31 32 13 33 34 15 16 17 35 19 36 18 19 37 23 38 39 23 40 41 43 44 45 1.42 1.4866 1.419 1.4879 1.4866 1.4843 1.4817 1.4736 1.4716 1.3831 1.373 1.3695 1.3849 1.3618 1.3801 1.4607 1.0205 1.5402 1.1197 1.1045 1.5421 1.1066 1.1201 1.1094 1.1003 1.1004 1.1097 1.5262 1.12 1.1094 1.4269 1.4157 1.3937 1.093 1.4239 1.0961 1.4118 1.3955 1.0928 1.4305 1.1041 1.1038 1.4075 1.0967 1.091 1.1021 1.1083 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 17 18 8 8 9 10 10 11 14 14 20 20 24 3 3 3 10 10 25 3 3 3 11 11 27 4 4 4 8 8 29 4 4 4 9 9 31 3 3 3 13 13 33 12 12 15 4 4 5 13 13 17 13 13 19 1 1 15 2 2 17 16 16 18 5 5 7 1 1 1 2 2 38 6 6 23 20 20 22 7 7 7 43 43 44 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 21 21 9 12 12 11 14 14 20 22 24 42 42 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 13 33 34 33 34 34 15 16 16 5 6 6 17 35 35 19 36 36 15 18 18 17 19 19 18 37 37 7 23 23 2 38 39 38 39 39 23 40 40 22 41 41 43 44 45 44 45 45 105.6683 105.4828 110.9841 112.7921 112.5541 114.63 122.5616 122.7976 117.2751 115.3051 124.3417 115.2409 120.4168 110.5172 111.1137 108.6285 109.1338 109.43 107.9657 110.4107 108.69 111.6836 109.2336 108.7632 108.0014 110.0361 109.228 108.1014 108.9125 111.3519 109.1804 110.0535 108.3004 109.2363 111.2402 108.7994 109.1834 113.0441 112.1544 106.7962 108.9651 109.1862 106.4304 119.3799 120.3906 120.1848 117.5011 116.9939 125.5049 117.2335 120.039 122.7178 121.9812 119.2047 118.814 127.4229 110.309 122.2681 110.6377 127.7469 121.6132 116.7175 121.8282 121.4529 115.6052 121.625 122.7697 107.8967 109.0019 109.0315 108.974 108.9547 112.8624 124.3203 115.4456 120.234 115.9685 122.7179 121.3135 109.0911 111.862 111.8808 107.9222 107.9084 108.0235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 21 21 17 17 17 21 21 18 18 18 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 20 20 14 14 22 22 14 14 24 24 42 42 20 20 20 42 42 42 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 33 33 34 34 12 12 16 16 12 12 15 15 13 13 35 35 13 13 36 36 1 1 15 15 2 2 17 17 5 5 7 7 6 6 40 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 17 17 21 21 21 18 18 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 20 20 14 14 22 22 20 20 20 20 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 15 18 2 38 39 17 19 1 38 39 10 25 26 10 25 26 11 27 28 11 27 28 13 33 34 13 33 34 8 29 30 8 29 30 9 31 32 9 31 32 5 6 5 6 4 6 7 23 4 5 23 40 5 23 5 23 43 44 45 43 44 45 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 16 15 16 15 16 17 35 17 35 19 36 19 36 1 18 1 18 18 37 18 37 2 19 2 19 16 37 16 37 22 41 22 41 20 41 20 179.7284 -0.407 0.704 -117.4971 118.8985 0.4984 -180.0374 -0.7369 117.4821 -118.9806 58.3775 -62.9323 178.4417 -174.267 64.4232 -54.2027 -58.4123 -178.2097 62.7388 174.1022 54.3048 -64.7467 68.8407 -54.8376 -171.0632 -164.6377 71.6841 -44.5416 53.9158 -65.5948 175.7145 -124.9185 115.571 -3.1198 -54.0172 -175.8154 65.3705 124.8139 3.0157 -115.7984 179.3972 -0.6651 0.6579 -179.4045 179.6309 -0.3009 179.9564 0.0271 -179.5957 0.3363 -0.1038 179.9616 -179.893 0.0354 0.3674 -179.7041 -179.773 60.9039 -60.4552 -0.0462 -119.3694 119.2716 -54.6278 65.0747 -174.4726 67.8479 -172.4496 -51.9969 -174.2098 -54.5073 65.9454 54.8619 174.8953 -64.7918 174.3309 -65.6357 54.6772 -68.0104 52.0231 172.336 41.1683 -141.2568 166.5843 -15.8408 -77.5507 100.0242 177.3594 -3.7382 -0.2206 178.6818 -177.0859 3.0175 0.4695 -179.4272 179.6912 -0.1586 0.8205 -179.0293 -0.3174 -179.8827 179.5797 0.0144 -0.0599 -179.5624 179.8129 0.3104 -179.4777 0.0894 -0.0665 179.5006 0.1721 -179.8622 -179.7521 0.2136 -0.1319 179.9018 179.7997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2141999999998 AuxInfo=1/0/N:24,16,19,23,22,8,9,10,11,15,12,21,13,18,17,20,14,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45OONNN2N2NCCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s5s7;s1s2;s6;s20s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s21;s21;s22;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373529 0.000000 5.279337 6.324968 0.000000 7.489541 8.687846 2.913832 0.000000 9.674983 10.696641 4.603312 2.387994 0.000000 8.996883 9.748096 4.614308 2.398020 2.450127 0.000000 11.896390 12.810277 6.692370 4.718666 2.331355 4.178175 0.000000 5.584076 6.378437 1.501127 2.509109 4.348346 3.597571 6.520313 0.000000 6.644667 7.774560 1.501861 2.508567 3.586025 4.358003 5.509723 2.468922 0.000000 6.328718 7.420285 2.485086 1.492870 3.726288 2.813169 6.031704 1.541307 2.908288 0.000000 7.272751 8.641882 2.482439 1.491719 2.809056 3.737981 4.932717 2.905664 1.542704 2.459683 0.000000 5.000319 5.646535 1.501623 4.317836 5.693756 5.709577 7.565290 2.472329 2.460524 3.829013 3.819863 0.000000 3.711368 4.136878 2.476797 5.250369 6.926882 6.539524 8.908828 3.001876 3.796789 4.376259 4.950822 1.511059 0.000000 8.672493 9.650094 3.881808 1.405890 1.381338 1.393977 3.593981 3.283796 3.280728 2.488008 2.488303 5.085102 6.119858 0.000000 2.483609 3.611573 2.933103 5.521146 7.494541 7.083032 9.620525 3.503632 4.299700 4.543333 5.175223 2.523772 1.420831 6.615922 0.000000 4.127898 3.708540 3.640736 6.239894 7.759483 7.141891 9.625583 3.816897 4.898385 5.285364 6.108202 2.515057 1.395784 6.925289 2.456749 0.000000 1.389811 2.307891 4.243560 6.688281 8.737928 8.092222 10.891255 4.564137 5.654345 5.554153 6.472114 3.758554 2.372457 7.770813 1.374350 2.754748 0.000000 2.305435 1.390841 5.029785 7.508795 9.426471 8.598916 11.497315 5.151539 6.462456 6.313873 7.415140 4.273135 2.762676 8.434910 2.453322 2.368156 1.427280 0.000000 3.608974 2.487412 4.828434 7.347504 9.021326 8.196818 10.949758 4.875395 6.184655 6.231037 7.295564 3.833653 2.459452 8.090876 2.888664 1.414909 2.451186 1.375652 0.000000 10.902456 11.781322 5.829404 3.633445 1.381127 2.790341 1.393666 5.428319 4.848960 4.839403 4.188111 6.806419 8.036160 2.356501 8.708167 8.734639 9.920782 10.507174 9.998142 0.000000 1.465284 1.464915 6.470604 8.697480 10.859626 9.992242 13.064363 6.621099 7.892645 7.444987 8.586562 6.029374 4.593129 9.803753 3.630428 4.587061 2.281523 2.280457 3.631356 12.030427 0.000000 10.297003 10.929734 5.820151 3.613976 2.777993 1.354383 3.709300 4.842063 5.416945 4.166034 4.825291 6.806659 7.697662 2.341120 8.345462 8.192361 9.350516 9.772273 9.265818 2.400385 11.250757 0.000000 11.228477 11.931264 6.398524 4.152232 2.443435 2.422965 2.481170 5.679150 5.683826 5.057636 5.069101 7.348097 8.426789 2.753739 9.133852 8.975497 10.241860 10.708521 10.153408 1.417464 12.252542 1.397312 0.000000 13.310610 14.171543 8.131617 6.047464 3.688937 5.153270 1.476919 7.864761 6.980635 7.319976 6.370812 8.986729 10.312164 4.835990 11.050590 10.966428 12.301307 12.866240 12.278207 2.491208 14.454858 4.358002 2.968677 0.000000 6.394531 6.869872 2.191768 2.834901 4.114091 3.228980 6.084663 1.111327 2.802154 2.185537 3.373616 2.761021 3.428334 3.122877 4.254170 3.928833 5.259328 5.607543 5.068573 4.994405 7.309058 4.298021 5.116378 7.365358 0.000000 4.770000 5.419845 2.126072 3.460133 5.411248 4.358886 7.586073 1.112965 3.420464 2.178212 3.892627 2.693337 2.608945 4.263716 2.955588 3.265063 3.774871 4.268989 4.090351 6.447830 5.690262 5.594559 6.569143 8.899926 1.787236 0.000000 6.713350 7.958994 2.128622 3.457467 4.343387 5.417727 6.051949 3.420796 1.111120 3.896173 2.176800 2.677052 4.013280 4.256482 4.408126 5.182943 5.780558 6.663410 6.451373 5.595221 8.007363 6.432498 6.572001 7.524018 3.813700 4.238319 0.000000 7.417695 8.289442 2.193966 2.825482 3.208712 4.112533 4.873192 2.799355 1.111719 3.366872 2.184633 2.755885 4.202862 3.109003 4.988392 5.071625 6.309178 6.930666 6.439956 4.289484 8.574404 4.977765 5.112407 6.316743 2.676791 3.813074 1.788727 0.000000 5.802631 7.181549 2.759632 2.105795 4.487061 3.752262 6.816137 2.194443 3.316344 1.114303 2.715385 4.144366 4.489924 3.343256 4.301686 5.535278 5.240034 6.181914 6.342165 5.675240 6.993313 5.098003 5.967961 8.112997 3.110831 2.498878 4.106080 4.043056 0.000000 6.832735 7.733401 3.457265 2.152516 4.025341 2.399139 6.219586 2.192613 3.922436 1.114297 3.431848 4.655110 5.045640 2.653099 5.246424 5.754960 6.093208 6.708693 6.587834 4.906325 7.816838 3.693916 4.810661 7.374409 2.498784 2.536353 4.957806 4.203088 1.793019 0.000000 8.307933 9.693901 3.454895 2.151272 2.404860 4.040560 4.211330 3.922174 2.193214 3.431603 1.113347 4.643876 5.899428 2.656169 6.181748 7.033541 7.506202 8.446296 8.276254 3.723357 9.641135 4.898781 4.835373 5.638813 4.215374 4.956322 2.530308 2.501915 3.725258 4.283540 0.000000 6.824095 8.444608 2.749222 2.105185 3.753216 4.497323 5.856899 3.304651 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2.526933 4.925089 7.489268 9.692993 8.980583 11.924527 5.106150 6.264664 6.430683 7.395687 3.875912 2.483362 8.697267 2.887466 1.423890 2.450773 1.395510 0.000000 10.984823 12.342679 6.237386 3.597042 1.369512 2.806367 1.380061 5.835975 5.305376 4.847062 4.183774 7.497005 8.677810 2.341805 8.996138 9.692585 10.246882 11.118904 10.900646 0.000000 1.486555 1.487944 6.575675 8.702705 11.043018 10.222667 13.355865 6.771844 7.947075 7.518182 8.603621 6.118081 4.670473 9.980542 3.682809 4.656104 2.316571 2.314026 3.683733 12.289708 0.000000 10.398216 11.573260 6.219429 3.577912 2.766736 1.361773 3.700020 5.288261 5.816921 4.166283 4.826786 7.480684 8.367565 2.320500 8.640299 9.228319 9.708704 10.461789 10.271811 2.406418 11.559676 0.000000 11.353094 12.611399 6.851801 4.131836 2.444677 2.448877 2.467393 6.152694 6.158565 5.077096 5.083918 8.113979 9.165636 2.748804 9.478712 10.086294 10.639514 11.442888 11.220580 1.430506 12.583534 1.407541 0.000000 13.418138 14.804091 8.564046 6.053465 3.711592 5.191284 1.460653 8.283743 7.455389 7.353056 6.392477 9.745007 11.024885 4.850840 11.390002 12.025134 12.677087 13.554215 13.286617 2.512450 14.749961 4.379262 2.978338 0.000000 6.533875 7.182926 2.159365 2.783727 4.612521 3.866242 6.752288 1.119651 2.749153 2.180856 3.338222 2.792118 3.577380 3.601562 4.326565 4.242939 5.426481 5.890181 5.414178 5.653238 7.548134 5.057419 5.894978 8.021673 0.000000 4.880382 5.668202 2.116388 3.419236 5.675403 4.673994 7.963923 1.104537 3.396732 2.173444 3.894670 2.667125 2.684505 4.509863 2.983962 3.468174 3.901374 4.484660 4.336675 6.801555 5.887814 5.991284 6.991550 9.278996 1.799036 0.000000 6.719816 7.980092 2.116669 3.419191 4.685965 5.681160 6.539146 3.399528 1.106556 3.897546 2.174108 2.663085 3.995097 4.511405 4.399723 5.184549 5.782485 6.658061 6.444733 6.005730 8.029671 6.782358 6.999724 7.976695 3.757036 4.217419 0.000000 7.471988 8.426649 2.164809 2.780533 3.866914 4.613927 5.733158 2.755725 1.120108 3.340393 2.178043 2.797147 4.267662 3.597665 5.017614 5.211794 6.377347 7.043035 6.581034 5.065019 8.678472 5.630330 5.894611 7.106041 2.582246 3.761270 1.801443 0.000000 5.675983 7.220069 2.769210 2.116399 4.332126 3.508907 6.617485 2.170346 3.339892 1.109382 2.782521 4.105784 4.459135 3.191206 4.175391 5.614653 5.168245 6.197836 6.423871 5.466278 6.957626 4.833793 5.729604 7.938970 3.091834 2.461103 4.141443 4.043519 0.000000 6.879696 8.003217 3.448139 2.095198 3.927704 2.277705 6.112287 2.194708 3.880333 1.100303 3.401834 4.654596 5.133462 2.563378 5.244530 6.009751 6.190708 6.939784 6.890706 4.801896 7.989059 3.585097 4.714854 7.298043 2.481935 2.567633 4.922619 4.116350 1.800965 0.000000 8.271811 9.760954 3.445731 2.096026 2.298446 3.944315 4.112087 3.880851 2.195084 3.404177 1.100391 4.649764 5.916040 2.569619 6.150286 7.128214 7.505607 8.492468 8.365217 3.603827 9.659796 4.786958 4.731829 5.570629 4.117367 4.921310 2.563904 2.476445 3.772652 4.183264 0.000000 6.740175 8.466829 2.763599 2.114949 3.521277 4.337578 5.564296 3.334465 2.170802 2.780543 1.109698 4.098850 5.027837 3.193550 4.887264 6.380159 6.163145 7.308484 7.439145 4.854019 8.178241 5.447741 5.738488 7.006063 4.038311 4.134690 2.460211 3.089381 2.624541 3.770098 1.801328 0.000000 5.913828 6.225435 2.168290 4.588139 6.332618 6.271599 8.350207 2.732600 2.859884 4.194442 4.280546 1.120033 2.166719 5.653406 3.455366 2.630136 4.570002 4.808562 4.050846 7.513122 6.819648 7.449011 8.068271 9.692269 2.584737 2.979124 3.183284 2.736907 4.714144 4.863223 4.988466 4.792076 0.000000 5.389938 6.149031 2.091899 4.784718 6.530231 6.896865 8.533958 3.396728 2.560480 4.578545 3.990154 1.109366 2.161634 6.018781 2.965533 3.135394 4.210225 4.783292 4.388477 7.834772 6.473027 8.123682 8.611872 9.952833 3.727082 3.704768 2.273388 2.949469 4.775234 5.509299 4.672930 4.174954 1.785515 0.000000 2.855078 4.514410 2.666147 4.850366 7.080244 6.830415 9.334824 3.372616 3.844345 4.044041 4.448518 2.750684 2.189117 6.221090 1.092975 3.452832 2.187204 3.458912 3.980282 8.404703 4.242022 8.184875 8.955594 10.770761 4.345299 3.062069 3.904699 4.745881 3.553309 4.907490 5.464330 4.028800 3.808778 3.025881 0.000000 5.277773 4.682017 4.027448 6.576791 8.521133 8.043380 10.604192 4.265507 5.099610 5.788335 6.436339 2.746901 2.172537 7.668237 3.451814 1.096065 3.872607 3.394762 2.175594 9.671812 5.692643 9.249097 10.057579 11.922412 4.196044 3.862192 5.330587 5.092872 6.125113 6.270540 7.258196 6.771890 2.363516 3.301739 4.350688 0.000000 4.499034 2.840755 5.874470 8.398804 10.559321 9.769956 12.760344 5.968419 7.177956 7.328893 8.355932 4.757377 3.478068 9.554123 3.980277 2.205227 3.446428 2.175613 1.092837 11.728285 4.227998 11.024508 11.996546 14.094590 6.139300 5.186465 7.371176 7.387747 7.390693 7.705772 9.302822 8.462896 4.742862 5.255341 5.073075 2.528692 0.000000 2.120783 2.121635 7.285446 9.497987 11.810594 11.134308 14.102393 7.639752 8.586172 8.390583 9.270003 6.759353 5.347524 10.809696 4.343233 5.335073 3.041073 3.038393 4.345698 13.088760 1.104107 12.481176 13.456424 15.516850 8.436525 6.820964 8.543413 9.353139 7.791838 8.933105 10.293563 8.780545 7.499735 6.960173 4.830951 6.352726 4.816534 0.000000 2.120966 2.121195 7.097370 8.972670 11.319420 10.296207 13.638902 7.093111 8.501886 7.700623 9.029192 6.789844 5.360552 10.186153 4.355373 5.345473 3.051265 3.048814 4.355472 12.513217 1.103847 11.601181 12.697144 14.998518 7.875187 6.137918 8.690591 9.234699 7.095264 8.045795 10.109359 8.592220 7.466291 7.259364 4.835872 6.360798 4.822357 1.839716 0.000000 10.816095 11.890885 6.942889 4.439489 3.862887 2.083420 4.626000 5.852813 6.701406 4.757591 5.780784 8.157416 8.924809 3.302837 9.185742 9.692714 10.159472 10.843290 10.655000 3.417215 11.897804 1.096737 2.176835 5.085714 5.582679 6.412430 7.711157 6.505874 5.391796 3.971794 5.832107 6.365113 8.084413 8.888602 8.793520 9.708662 11.353411 12.863982 11.850354 0.000000 12.410991 13.646585 7.929770 5.222669 3.441185 3.427967 2.777796 7.203539 7.217615 6.135888 6.152365 9.170032 10.226256 3.839677 10.556380 11.113293 11.704364 12.487416 12.244592 2.218974 13.626606 2.183519 1.091030 2.712601 6.894675 8.019390 8.040394 6.903167 6.777977 5.704555 5.738885 6.796416 9.079855 9.667582 10.041300 11.049884 12.994953 14.512388 13.711563 2.526863 0.000000 11.801098 13.258943 6.893655 4.663996 2.427224 4.677120 1.020487 6.908603 5.643374 6.107546 4.606264 8.045577 9.380103 3.795855 9.715881 10.465575 11.051569 11.984261 11.752865 2.036434 13.177589 4.442500 3.350366 2.164307 6.777387 7.967349 6.009342 5.395691 6.629426 6.354600 3.643476 5.190633 8.100682 8.108953 9.051463 10.416374 12.613388 13.865004 13.531188 5.443959 3.780434 0.000000 14.054866 15.481405 9.144140 6.770854 4.418246 6.165154 2.097888 9.011368 7.928690 8.141216 6.906983 10.279421 11.616595 5.671943 11.989855 12.641233 13.309643 14.210192 13.935001 3.393345 15.415934 5.440568 4.051767 1.102091 8.765826 10.043217 8.322157 7.575739 8.696616 8.187342 5.978574 7.483670 10.237387 10.380429 11.343260 12.523545 14.754514 16.137188 15.716766 6.180506 3.810177 2.343342 0.000000 13.786127 15.024279 8.829026 6.387433 4.127175 5.298649 2.137124 8.442747 7.770107 7.608283 6.844465 9.936590 11.221172 5.132427 11.694895 12.122265 12.971089 13.756448 13.395020 2.872090 15.067247 4.362597 3.005133 1.108251 8.042125 9.419903 8.363141 7.285198 8.308615 7.452821 6.080660 7.575151 9.763738 10.206178 11.161608 11.934740 14.141563 15.874617 15.306113 4.938064 2.540117 2.903841 1.787325 0.000000 13.682968 15.149358 9.059131 6.385090 4.126888 5.297235 2.137334 8.690655 8.040147 7.608526 6.845601 10.323362 11.525460 5.131096 11.786676 12.559248 13.030011 13.951578 13.766819 2.869579 15.017272 4.359175 2.999180 1.108224 8.506465 9.631205 8.601754 7.795207 8.102048 7.469269 6.101897 7.349220 10.337089 10.581925 11.124288 12.524238 14.596946 15.798077 15.196941 4.934691 2.529563 2.903566 1.787147 1.793433 0.000000 0.7910121 0.0730474 0.0714103 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= 261 262 262 262 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13500 LenP2D= 42043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.33D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 260 260 260 262 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1082.84103036514 -1082.90863207203 -0.067601706894 -1083.11673116286 -0.208099090832 -1083.12662865949 -0.009897496632 -1083.16119139824 -0.034562738746 -1083.16290361506 -0.001712216820 -1083.16300397128 -0.000100356221 -1083.16304362560 -0.000039654319 -1083.16331635428 -0.000272728677 -1083.16331595246 0.000000401820 -1083.16331707209 -0.000001119630 -1083.16331722584 -0.000000153750 -1083.16331729697 -0.000000071130 -1083.16331729881 -0.000000001848 -1083.16331729912 -0.000000000302 -1083.16331729913 -0.000000000014 -1083.16331730 16 1.078296939262e+03 -6.437747399679e+03 2.319941582287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.10585050e-01 -7.58393804e-01 -3.59203792e-02 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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001195775 0.005560445 0.015869321 0.012583504 0.002799370 -0.010946743 -0.007174587 -0.011825156 -0.010983678 0.000230910 -0.011571583 -0.016604504 0.002956594 0.004685624 -0.004113346 0.013621420 -0.000883853 0.008796216 -0.014853666 0.011467979 -0.002639621 0.008204395 0.003848923 0.008616828 0.007131699 0.005553433 0.008088990 -0.000882113 0.014361764 0.002487294 -0.007571984 0.001103608 0.012159047 -0.000526479 0.000323982 0.012735365 -0.009082112 -0.004549535 0.002087035 -0.013381964 0.006721193 0.001271714 -0.006177710 -0.002930399 0.002749437 0.001407419 -0.002371085 -0.008905397 0.003935610 -0.003613160 -0.017898415 -0.009028640 0.000133623 0.014976816 -0.001239608 -0.003113108 -0.006894161 0.014184964 -0.015985459 0.012242712 0.005438022 0.003412385 0.002269809 0.005306040 0.001914761 0.000323352 -0.007743779 -0.001641818 -0.000088132 0.004017108 -0.005721406 -0.004463832 -0.003253915 -0.003383456 -0.001352946 -0.004114645 -0.001921414 0.001773672 -0.000077813 0.002188373 -0.001179553 -0.001327085 0.000971621 -0.004126395 -0.000407763 -0.004403092 -0.003937066 -0.002398116 -0.009039515 0.004260599 0.004202550 0.005682109 -0.006158752 0.000270323 -0.002680796 -0.005454183 -0.001243711 0.001260321 -0.002707917 -0.004123735 0.003842906 -0.000712338 -0.001522818 0.000224874 0.001341150 -0.003717156 -0.002260739 -0.001977520 0.002676475 0.000169188 -0.004128857 0.006223275 0.004505493 0.002284632 0.006748924 0.003443366 0.002607822 -0.000449121 -0.001071973 0.000496360 -0.006699958 0.001120677 -0.004652428 0.007437072 0.001281141 0.000089333 0.000864406 -0.000026694 0.000060473 -0.000631848 -0.000689165 0.000700935 -0.001006160 0.003106243 0.001636873 0.017898415 0.006415153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.17650402666 -1083.17651494143 -0.000010914764 -1083.17651495342 -0.000000011993 -1083.17651499150 -0.000000038081 -1083.17651500351 -0.000000012006 -1083.17651500453 -0.000000001022 -1083.17651500459 -0.000000000058 -1083.17651500459 0.000000000000 -1083.17651500 8 1.078053206018e+03 -6.379889586452e+03 2.291156138487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V -18.807237 -18.806677 -14.018791 -14.012655 -13.989827 -13.977210 -13.973130 -10.014796 -9.983917 -9.975507 -9.965754 -9.965413 -9.936462 -9.929897 -9.924176 -9.918355 -9.917880 -9.913686 -9.912979 -9.912207 -9.912151 -9.905123 -9.904809 -9.891597 -1.023921 -0.940843 -0.909136 -0.870243 -0.847668 -0.820428 -0.785097 -0.783105 -0.709294 -0.694759 -0.690754 -0.683567 -0.651609 -0.645326 -0.620792 -0.592526 -0.588215 -0.565107 -0.560723 -0.550826 -0.534559 -0.506255 -0.489666 -0.472140 -0.465026 -0.457788 -0.457128 -0.445489 -0.435972 -0.421780 -0.415664 -0.407504 -0.405927 -0.401676 -0.397410 -0.394456 -0.389722 -0.384702 -0.375640 -0.365249 -0.362385 -0.356078 -0.350705 -0.347065 -0.343391 -0.329672 -0.321295 -0.313511 -0.311258 -0.309510 -0.305859 -0.302233 -0.295473 -0.289115 -0.266585 -0.259461 -0.238563 -0.216326 -0.190138 -0.182678 -0.179607 -0.172546 -0.162651 -0.039591 -0.036329 -0.025470 -0.012237 0.029208 0.054514 0.064548 0.073348 0.082513 0.086928 0.093313 0.099328 0.101643 0.105386 0.107981 0.112489 0.119630 0.120691 0.124533 0.129243 0.136510 0.137220 0.148774 0.150724 0.154738 0.156833 0.165749 0.168126 0.171727 0.172934 0.177402 0.180495 0.186952 0.187703 0.193760 0.198466 0.203099 0.207170 0.212930 0.220013 0.226571 0.229538 0.229986 0.237347 0.239122 0.241145 0.245938 0.248435 0.263404 0.265511 0.272862 0.279822 0.285037 0.294813 0.298214 0.301548 0.312189 0.314073 0.315700 0.319063 0.329379 0.334017 0.337687 0.339824 0.348332 0.354895 0.357396 0.362433 0.365818 0.366038 0.374197 0.377659 0.387974 0.393414 0.397395 0.404776 0.410668 0.412668 0.417007 0.423404 0.426164 0.427258 0.435898 0.449665 0.457216 0.461655 0.472583 0.480227 0.483238 0.490987 0.501345 0.509889 0.518366 0.527472 0.539782 0.551923 0.569042 0.575242 0.584968 0.600208 0.603928 0.618610 0.625616 0.643761 0.656395 0.666324 0.681507 0.690862 0.699695 0.720149 0.724175 0.745965 0.756246 0.762464 0.772646 0.783082 0.800538 0.814592 0.821921 0.825273 0.835621 0.839785 0.854106 0.874921 0.881998 0.890082 0.897540 0.914075 0.926140 0.932151 0.950128 0.960367 0.964228 0.975934 0.985424 0.996609 1.002918 1.033362 1.037016 1.044337 1.049445 1.060283 1.071954 1.077259 1.088794 1.093184 1.105221 1.127767 1.139836 1.163701 1.168343 1.175117 1.184321 1.195148 1.202560 1.220896 1.223406 1.276905 1.306352 1.339989 1.364942 1.373937 1.429083 1.438669 1.458019 1.513114 1.528476 1.542071 1.556918 1.749029 1.755524 22.302644 22.364618 22.458322 22.462394 22.515308 22.535424 22.537142 22.543483 22.571208 22.586297 22.609520 22.630103 22.670700 22.678838 22.697615 22.715258 22.781444 31.499130 31.520531 31.541926 31.567621 31.592428 41.533430 41.545924 29.116471 29.116444 22.045925 22.046174 22.049142 22.045573 22.045947 15.959738 15.958217 15.957635 15.953886 15.953920 15.958497 15.955893 15.957260 15.957835 15.956996 15.957160 15.955652 15.957454 15.955152 15.953695 15.955493 15.954651 2.307866 2.815796 1.811210 1.825658 1.771727 1.873348 2.037412 1.614115 1.635181 1.737189 1.490239 1.693532 1.656692 1.558324 1.742942 1.744135 1.538983 1.624568 1.606258 1.730995 1.661018 1.463108 1.467531 1.269161 1.707413 1.191132 1.411811 1.407247 1.416577 1.454839 1.158037 1.445612 1.160041 1.117121 1.326739 1.308193 1.463214 1.405931 1.418455 1.234759 1.361411 1.299734 1.279886 1.399930 1.309986 1.298388 1.459016 2.512345 2.035066 1.575687 1.182977 1.456671 1.505018 1.392801 1.414117 1.315270 1.876267 1.428582 1.747331 1.889934 1.912207 1.665113 1.679954 1.702883 1.508275 1.671225 1.832870 2.126841 2.393014 1.266147 2.010177 1.501666 1.248494 1.352526 1.419415 1.851005 1.372536 1.741265 1.418374 1.295108 1.378151 1.202800 1.383089 1.410936 1.372170 1.240734 1.497758 1.438177 1.286566 1.374554 1.250558 1.132158 1.409575 1.426700 1.666160 1.420184 1.552687 1.449452 1.523637 1.497221 2.100989 1.190844 1.364280 1.335835 1.287258 1.862271 1.203418 1.515966 1.203899 1.417981 1.729034 1.684376 1.591678 1.510818 1.988174 1.633311 1.719791 1.636024 1.868155 1.406023 2.115409 1.421357 1.848101 1.917815 1.749208 1.539703 2.058190 1.781986 1.706986 1.781227 1.603555 1.729557 1.972494 2.035923 1.825375 1.805815 1.959102 1.802658 1.967177 2.478431 1.682942 1.642958 2.523780 2.274120 1.961983 1.747380 2.555606 2.082348 2.373417 1.749433 2.192892 2.259467 2.360534 2.069329 2.124635 2.011746 2.115358 2.183703 1.894757 2.346123 2.847562 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3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13241 0.85926 0.95378 0.90901 1.02483 1.19950 1.18131 0.22965 0.38140 0.39915 1.13241 0.85926 0.95364 0.90883 1.12909 1.17248 1.10430 0.35629 0.34811 0.30233 1.15941 0.83087 0.83071 0.75730 0.93409 0.96447 1.10937 0.11013 0.12431 0.27767 1.15912 0.83117 0.81535 0.68897 0.95011 1.04887 1.09713 0.06805 0.20888 0.26053 1.15959 0.83050 0.87031 0.72340 0.91087 1.04491 1.01748 -0.05682 0.31891 0.33431 1.15970 0.83039 0.88098 0.73528 1.05034 0.96422 0.93063 0.16009 0.18388 0.20323 1.15907 0.83124 0.81635 0.71031 0.94714 1.06545 1.11514 0.05545 0.30261 0.36111 1.17432 0.81418 0.73161 0.62932 0.92548 0.85291 0.85739 0.12794 0.09769 0.13846 1.17433 0.81419 0.73236 0.62414 0.83568 0.87631 0.91969 0.07302 0.12386 0.17706 1.17427 0.81418 0.73063 0.64448 0.82135 0.89040 0.93840 0.06326 0.12610 0.19462 1.17427 0.81418 0.73005 0.64482 0.95065 0.83594 0.86325 0.12127 0.11462 0.13987 1.17431 0.81412 0.72903 0.68356 0.83483 0.87356 0.93479 0.05904 0.14140 0.25044 1.17440 0.81400 0.75392 0.40073 0.88047 0.82640 0.87402 -0.08551 0.04367 -0.19172 1.17440 0.81439 0.78025 0.24868 0.86482 0.84635 0.82893 0.00601 0.17932 0.16963 1.17430 0.81403 0.74356 0.57057 0.89194 0.84108 0.90847 0.11569 0.19059 0.23571 1.17437 0.81410 0.74714 0.56312 0.88353 0.83957 0.89230 0.13160 0.23742 0.17509 1.17439 0.81391 0.77120 0.32260 0.93528 0.81034 0.81614 -0.02668 0.12378 0.05407 1.17438 0.81395 0.77170 0.32831 0.76610 0.85837 0.93837 0.05023 0.09716 0.04396 1.17433 0.81415 0.74652 0.53451 0.90621 0.83439 0.89239 0.11401 0.15736 0.15283 1.17445 0.81419 0.78047 0.23957 0.86108 0.85223 0.82842 -0.06046 0.12710 0.15798 1.17462 0.81399 0.77727 0.61816 0.78956 0.94077 0.76124 0.08194 0.15086 0.09391 1.17446 0.81413 0.77130 0.48419 0.87773 0.87135 0.82147 0.11496 0.17780 0.18847 1.17424 0.81430 0.74282 0.47241 0.93070 0.86975 0.86380 0.12939 0.12216 0.19788 1.17424 0.81446 0.73180 0.69640 0.78135 0.95649 0.95123 0.08783 0.22173 0.21571 0.51013 0.29237 0.51402 0.25764 0.51516 0.27735 0.51012 0.30335 0.51222 0.27394 0.50525 0.22781 0.50694 0.23846 0.51209 0.27719 0.51185 0.29083 0.51266 0.26877 0.50682 0.20532 0.51561 0.24751 0.51141 0.24009 0.51483 0.25058 0.51482 0.24986 0.51766 0.25055 0.51337 0.25497 0.49074 0.19584 0.51199 0.26278 0.51052 0.25584 0.51050 0.25556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.270283 -0.266735 -0.098325 -0.128174 -0.153479 -0.098734 -0.363872 -0.349310 -0.350643 -0.397679 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-0.000041129 -0.000030515 0.000018208 -0.000011705 0.000056097 -0.000003211 0.000039819 0.000013729 0.000016663 0.000004176 0.000020724 0.000008319 0.000008589 0.000010450 -0.000003961 0.000032199 -0.000006298 0.000029216 -0.000004381 -0.000034883 0.000089841 -0.000029273 -0.000060872 -0.000019495 0.000035408 0.000017115 -0.000025885 0.000004582 0.000017393 -0.000022540 -0.000004808 0.000009051 -0.000022111 0.000010849 0.000008192 -0.000018784 -0.000035553 -0.000025446 -0.000009907 -0.000022488 0.000054404 0.000028933 -0.000004704 -0.000037291 -0.000002736 0.000015605 -0.000003759 -0.000018756 0.000017465 0.000002438 -0.000028270 -0.000005041 0.000013114 0.000033207 0.000029781 -0.000023617 -0.000033254 -0.000004087 -0.000013466 -0.000020292 0.000005254 0.000016168 0.000020573 -0.000006760 -0.000011237 -0.000008394 0.000011126 -0.000041108 -0.000002560 -0.000009460 -0.000002549 -0.000012570 -0.000007300 -0.000000272 -0.000009019 0.000005507 0.000005990 -0.000002588 -0.000015925 0.000002669 0.000000180 -0.000023500 0.000000214 0.000000134 0.000011366 -0.000002812 0.000002864 0.000001965 -0.000001358 -0.000004984 -0.000009747 0.000002756 -0.000003435 -0.000000119 -0.000012595 0.000006682 -0.000025841 -0.000000721 0.000011352 -0.000021190 -0.000012929 -0.000018397 -0.000004675 0.000009812 0.000010631 -0.000013354 -0.000009183 -0.000002601 -0.000010096 0.000017523 -0.000008091 0.000013889 0.000020359 -0.000002832 0.000021322 -0.000006496 0.000005296 0.000013484 0.000001738 0.000016495 0.000015377 0.000017446 -0.000003114 0.000000764 0.000010167 0.000001963 -0.000000529 0.000014895 0.000010318 0.000007022 0.000006233 -0.000004279 0.000006115 306.2141999999998 AuxInfo=1/0/N:24,16,19,23,22,8,9,10,11,15,12,21,13,18,17,20,14,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45OONNN2N2NCCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s5s7;s1s2;s6;s20s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s21;s21;s22;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000199143 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H21N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2141999999998 0 1 AuxInfo=1/0/N:24,16,19,23,22,8,9,10,11,15,12,21,13,18,17,20,14,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45OONNN2N2NCCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s5s7;s1s2;s6;s20s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s21;s21;s22;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1688.inp" -scrdir="/scratch/" chk=000199143-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 000199143 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000340 0.000065 0.073720 0.025690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.707663e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1927.5037953742 282 660 282 87 87 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2141999999998 AuxInfo=1/0/N:24,16,19,23,22,8,9,10,11,15,12,21,13,18,17,20,14,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45OONNN2N2NCCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s5s7;s1s2;s6;s20s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s21;s21;s22;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404842 0.000000 5.342679 6.444773 0.000000 7.401101 8.777742 2.865023 0.000000 9.715412 11.110710 4.932542 2.356195 0.000000 9.049106 10.246435 4.929798 2.360015 2.451902 0.000000 12.011407 13.420185 7.144930 4.682760 2.326744 4.184694 0.000000 5.649691 6.588604 1.486629 2.469594 4.669459 3.972661 6.944924 0.000000 6.656013 7.855768 1.484309 2.469787 3.981969 4.673290 6.020176 2.448194 0.000000 6.300921 7.576648 2.487391 1.473642 3.734675 2.804836 6.043404 1.540151 2.906591 0.000000 7.226570 8.713851 2.485502 1.471578 2.814266 3.741004 4.937532 2.905036 1.542086 2.478851 0.000000 5.067953 5.729843 1.481680 4.283638 6.222909 6.220349 8.343517 2.472256 2.466909 3.824894 3.821755 0.000000 3.769545 4.205861 2.508951 5.250227 7.406881 7.050525 9.623362 3.083838 3.818107 4.420442 4.967100 1.526156 0.000000 8.706663 10.035192 4.166770 1.383051 1.372994 1.384930 3.579140 3.594723 3.596221 2.505655 2.506644 5.515518 6.530157 0.000000 2.522782 3.651958 2.954222 5.426210 7.693150 7.282648 9.965982 3.515485 4.291729 4.492863 5.129759 2.549926 1.426947 6.772104 0.000000 4.182689 3.763741 3.730056 6.374787 8.482901 7.953189 10.664025 4.027917 4.982506 5.467848 6.213897 2.553336 1.415728 7.567440 2.464124 0.000000 1.420022 2.327876 4.308181 6.655178 8.968787 8.352316 11.265856 4.656789 5.679081 5.577841 6.465410 3.809534 2.408098 7.972651 1.393748 2.776613 0.000000 2.324105 1.418976 5.118688 7.575500 9.875677 9.129752 12.165197 5.333646 6.518570 6.443823 7.465863 4.326758 2.801507 8.843496 2.457017 2.400340 1.411845 0.000000 3.647022 2.526933 4.925089 7.489268 9.692993 8.980583 11.924527 5.106151 6.264664 6.430683 7.395687 3.875913 2.483363 8.697267 2.887465 1.423890 2.450772 1.395510 0.000000 10.984823 12.342679 6.237386 3.597043 1.369512 2.806367 1.380061 5.835975 5.305375 4.847062 4.183774 7.497005 8.677810 2.341806 8.996139 9.692585 10.246883 11.118904 10.900646 0.000000 1.486554 1.487944 6.575675 8.702705 11.043019 10.222667 13.355865 6.771845 7.947075 7.518183 8.603621 6.118081 4.670473 9.980542 3.682809 4.656104 2.316571 2.314027 3.683733 12.289709 0.000000 10.398216 11.573260 6.219429 3.577911 2.766735 1.361773 3.700019 5.288261 5.816920 4.166282 4.826785 7.480684 8.367564 2.320500 8.640299 9.228318 9.708705 10.461789 10.271811 2.406418 11.559676 0.000000 11.353093 12.611399 6.851801 4.131836 2.444677 2.448877 2.467393 6.152693 6.158565 5.077095 5.083918 8.113978 9.165635 2.748804 9.478712 10.086294 10.639515 11.442887 11.220580 1.430506 12.583534 1.407541 0.000000 13.418138 14.804091 8.564046 6.053465 3.711591 5.191283 1.460653 8.283742 7.455388 7.353055 6.392477 9.745006 11.024884 4.850839 11.390002 12.025133 12.677087 13.554215 13.286617 2.512449 14.749960 4.379261 2.978338 0.000000 6.533875 7.182925 2.159365 2.783728 4.612522 3.866242 6.752288 1.119650 2.749153 2.180856 3.338222 2.792118 3.577379 3.601562 4.326565 4.242938 5.426481 5.890180 5.414178 5.653238 7.548134 5.057419 5.894978 8.021673 0.000000 4.880382 5.668202 2.116388 3.419236 5.675403 4.673993 7.963922 1.104536 3.396732 2.173444 3.894669 2.667125 2.684505 4.509863 2.983963 3.468174 3.901375 4.484660 4.336676 6.801555 5.887815 5.991283 6.991550 9.278995 1.799035 0.000000 6.719816 7.980091 2.116669 3.419191 4.685966 5.681159 6.539146 3.399528 1.106556 3.897546 2.174108 2.663084 3.995097 4.511404 4.399723 5.184549 5.782485 6.658061 6.444733 6.005730 8.029671 6.782358 6.999724 7.976695 3.757036 4.217419 0.000000 7.471987 8.426649 2.164809 2.780534 3.866915 4.613927 5.733158 2.755725 1.120107 3.340393 2.178043 2.797146 4.267662 3.597665 5.017614 5.211794 6.377346 7.043035 6.581034 5.065020 8.678471 5.630330 5.894612 7.106041 2.582246 3.761270 1.801442 0.000000 5.675983 7.220069 2.769211 2.116399 4.332126 3.508906 6.617485 2.170346 3.339892 1.109382 2.782521 4.105784 4.459134 3.191206 4.175391 5.614652 5.168245 6.197836 6.423870 5.466278 6.957626 4.833793 5.729604 7.938970 3.091834 2.461102 4.141443 4.043520 0.000000 6.879696 8.003216 3.448139 2.095198 3.927705 2.277705 6.112287 2.194708 3.880332 1.100303 3.401834 4.654596 5.133462 2.563378 5.244530 6.009750 6.190709 6.939783 6.890705 4.801897 7.989059 3.585097 4.714854 7.298043 2.481935 2.567632 4.922618 4.116350 1.800964 0.000000 8.271812 9.760954 3.445731 2.096026 2.298446 3.944314 4.112087 3.880851 2.195083 3.404177 1.100392 4.649764 5.916040 2.569618 6.150286 7.128214 7.505608 8.492468 8.365217 3.603827 9.659797 4.786957 4.731828 5.570629 4.117367 4.921310 2.563904 2.476445 3.772652 4.183264 0.000000 6.740175 8.466829 2.763599 2.114948 3.521277 4.337577 5.564296 3.334466 2.170801 2.780542 1.109698 4.098849 5.027837 3.193550 4.887265 6.380159 6.163145 7.308484 7.439145 4.854019 8.178242 5.447741 5.738487 7.006063 4.038311 4.134690 2.460211 3.089381 2.624542 3.770098 1.801328 0.000000 5.913829 6.225436 2.168290 4.588140 6.332619 6.271599 8.350207 2.732600 2.859884 4.194442 4.280546 1.120033 2.166720 5.653406 3.455367 2.630136 4.570002 4.808562 4.050847 7.513122 6.819649 7.449011 8.068271 9.692268 2.584737 2.979124 3.183284 2.736907 4.714145 4.863223 4.988466 4.792076 0.000000 5.389938 6.149030 2.091898 4.784718 6.530232 6.896865 8.533958 3.396728 2.560481 4.578545 3.990153 1.109366 2.161633 6.018781 2.965533 3.135394 4.210225 4.783292 4.388477 7.834772 6.473026 8.123682 8.611872 9.952833 3.727082 3.704768 2.273388 2.949468 4.775233 5.509299 4.672931 4.174954 1.785515 0.000000 2.855078 4.514410 2.666146 4.850365 7.080244 6.830414 9.334824 3.372616 3.844345 4.044040 4.448518 2.750684 2.189116 6.221089 1.092976 3.452832 2.187204 3.458912 3.980282 8.404703 4.242022 8.184874 8.955593 10.770760 4.345299 3.062069 3.904699 4.745880 3.553309 4.907489 5.464329 4.028800 3.808779 3.025881 0.000000 5.277773 4.682017 4.027447 6.576791 8.521133 8.043380 10.604191 4.265507 5.099610 5.788335 6.436338 2.746901 2.172537 7.668237 3.451814 1.096065 3.872606 3.394762 2.175595 9.671812 5.692643 9.249096 10.057578 11.922411 4.196043 3.862193 5.330586 5.092872 6.125113 6.270540 7.258196 6.771890 2.363515 3.301738 4.350688 0.000000 4.499033 2.840755 5.874470 8.398804 10.559321 9.769955 12.760343 5.968419 7.177956 7.328893 8.355931 4.757377 3.478068 9.554122 3.980276 2.205227 3.446427 2.175613 1.092837 11.728284 4.227998 11.024508 11.996546 14.094589 6.139299 5.186465 7.371175 7.387747 7.390692 7.705771 9.302822 8.462895 4.742861 5.255340 5.073074 2.528691 0.000000 2.120783 2.121635 7.285445 9.497986 11.810594 11.134307 14.102392 7.639752 8.586172 8.390583 9.270003 6.759354 5.347524 10.809696 4.343232 5.335073 3.041073 3.038393 4.345698 13.088760 1.104106 12.481175 13.456423 15.516849 8.436525 6.820964 8.543412 9.353139 7.791838 8.933104 10.293563 8.780545 7.499735 6.960172 4.830951 6.352726 4.816534 0.000000 2.120966 2.121195 7.097369 8.972670 11.319421 10.296206 13.638902 7.093111 8.501886 7.700624 9.029191 6.789844 5.360552 10.186153 4.355373 5.345473 3.051265 3.048814 4.355471 12.513217 1.103847 11.601181 12.697144 14.998518 7.875187 6.137918 8.690590 9.234699 7.095263 8.045794 10.109359 8.592220 7.466292 7.259364 4.835872 6.360798 4.822357 1.839716 0.000000 10.816095 11.890885 6.942890 4.439488 3.862887 2.083421 4.626000 5.852813 6.701406 4.757590 5.780784 8.157416 8.924809 3.302837 9.185742 9.692713 10.159472 10.843289 10.655000 3.417215 11.897804 1.096737 2.176835 5.085713 5.582679 6.412429 7.711157 6.505875 5.391796 3.971794 5.832107 6.365113 8.084413 8.888602 8.793519 9.708662 11.353410 12.863982 11.850354 0.000000 12.410991 13.646585 7.929770 5.222669 3.441185 3.427967 2.777797 7.203539 7.217614 6.135887 6.152365 9.170032 10.226256 3.839677 10.556380 11.113293 11.704364 12.487415 12.244593 2.218974 13.626606 2.183519 1.091030 2.712601 6.894675 8.019390 8.040394 6.903168 6.777977 5.704555 5.738885 6.796416 9.079855 9.667582 10.041299 11.049884 12.994952 14.512388 13.711563 2.526863 0.000000 11.801098 13.258944 6.893656 4.663996 2.427224 4.677120 1.020487 6.908604 5.643374 6.107545 4.606264 8.045577 9.380103 3.795855 9.715882 10.465576 11.051570 11.984261 11.752865 2.036434 13.177590 4.442499 3.350366 2.164306 6.777388 7.967349 6.009343 5.395691 6.629427 6.354600 3.643476 5.190633 8.100682 8.108954 9.051463 10.416374 12.613389 13.865004 13.531189 5.443959 3.780434 0.000000 14.054866 15.481405 9.144140 6.770854 4.418246 6.165154 2.097888 9.011368 7.928689 8.141216 6.906984 10.279421 11.616594 5.671943 11.989855 12.641233 13.309643 14.210192 13.935001 3.393345 15.415934 5.440567 4.051767 1.102092 8.765827 10.043216 8.322157 7.575740 8.696616 8.187342 5.978574 7.483670 10.237388 10.380429 11.343260 12.523545 14.754513 16.137188 15.716766 6.180506 3.810177 2.343342 0.000000 13.786128 15.024279 8.829027 6.387433 4.127175 5.298649 2.137124 8.442748 7.770107 7.608283 6.844466 9.936590 11.221172 5.132428 11.694896 12.122266 12.971090 13.756448 13.395020 2.872090 15.067247 4.362597 3.005133 1.108251 8.042126 9.419902 8.363142 7.285199 8.308615 7.452821 6.080660 7.575151 9.763739 10.206178 11.161608 11.934740 14.141562 15.874618 15.306113 4.938064 2.540117 2.903841 1.787325 0.000000 13.682968 15.149357 9.059131 6.385090 4.126888 5.297235 2.137334 8.690655 8.040147 7.608526 6.845601 10.323361 11.525460 5.131096 11.786676 12.559248 13.030012 13.951577 13.766819 2.869579 15.017272 4.359174 2.999180 1.108224 8.506465 9.631204 8.601754 7.795207 8.102048 7.469269 6.101897 7.349220 10.337089 10.581925 11.124288 12.524237 14.596945 15.798077 15.196941 4.934691 2.529563 2.903565 1.787147 1.793433 0.000000 C17H21N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2141999999998 AuxInfo=1/0/N:24,16,19,23,22,8,9,10,11,15,12,21,13,18,17,20,14,7,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:45OONNN2N2NCCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3;s12;s4s5s6;s13;s13;s1s15;s2s17;s16s18;s5s7;s1s2;s6;s20s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s16;s19;s21;s21;s22;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7910122 0.0730474 0.0714103 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= 17391 NPrTT= 88977 LenC2= 13500 LenP2D= 42043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.33D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 258 261 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1082.86574207790 -1082.93301141484 -0.067269336941 -1083.13321064636 -0.200199231528 -1083.14358517881 -0.010374532445 -1083.17427158706 -0.030686408253 -1083.17605639966 -0.001784812600 -1083.17613970650 -0.000083306834 -1083.17617094339 -0.000031236895 -1083.17651626725 -0.000345323861 -1083.17651603025 0.000000237005 -1083.17651702062 -0.000000990372 -1083.17651716358 -0.000000142959 -1083.17651723739 -0.000000073808 -1083.17651723920 -0.000000001814 -1083.17651723941 -0.000000000213 -1083.17651723946 -0.000000000050 -1083.17651724 16 1.078053178530e+03 -6.379889645617e+03 2.291156154473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490517. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 5.96D+02 8.17D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.04D+02 1.97D+00. 135 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 8.16D-01 8.30D-02. 135 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 7.05D-04 2.28D-03. 90 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 8.16D-08 2.96D-05. 10 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 5.71D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.75D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 643 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.545 -26.755 184.581 3.523 1.924 172.319 545.044 -75.049 342.587 0.393 3.533 342.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4562.500S Thu Nov 2 20:36:31 2017 -18.80724 -18.80668 -14.01880 -14.01265 -13.98983 -13.97721 -13.97313 -10.01480 -9.98391 -9.97551 -9.96575 -9.96541 -9.93646 -9.92990 -9.92418 -9.91836 -9.91788 -9.91368 -9.91298 -9.91221 -9.91215 -9.90512 -9.90481 -9.89160 -1.02392 -0.94084 -0.90914 -0.87024 -0.84767 -0.82043 -0.78510 -0.78311 -0.70929 -0.69476 -0.69076 -0.68356 -0.65161 -0.64533 -0.62079 -0.59253 -0.58821 -0.56511 -0.56072 -0.55083 -0.53456 -0.50626 -0.48967 -0.47214 -0.46503 -0.45779 -0.45713 -0.44549 -0.43597 -0.42178 -0.41567 -0.40750 -0.40593 -0.40168 -0.39741 -0.39445 -0.38972 -0.38470 -0.37564 -0.36525 -0.36239 -0.35608 -0.35071 -0.34706 -0.34339 -0.32968 -0.32130 -0.31351 -0.31126 -0.30951 -0.30586 -0.30224 -0.29547 -0.28911 -0.26659 -0.25946 -0.23856 -0.21633 -0.19014 -0.18268 -0.17961 -0.17255 -0.16266 -0.03959 -0.03633 -0.02547 -0.01223 0.02921 0.05452 0.06454 0.07335 0.08250 0.08693 0.09331 0.09933 0.10164 0.10539 0.10798 0.11249 0.11963 0.12069 0.12452 0.12924 0.13651 0.13722 0.14877 0.15072 0.15473 0.15682 0.16575 0.16813 0.17173 0.17293 0.17740 0.18050 0.18695 0.18771 0.19377 0.19846 0.20310 0.20717 0.21293 0.22001 0.22657 0.22953 0.22999 0.23739 0.23914 0.24114 0.24596 0.24844 0.26339 0.26550 0.27285 0.27979 0.28503 0.29480 0.29821 0.30154 0.31222 0.31407 0.31570 0.31905 0.32937 0.33403 0.33770 0.33981 0.34833 0.35488 0.35740 0.36242 0.36581 0.36601 0.37420 0.37767 0.38797 0.39340 0.39740 0.40479 0.41067 0.41267 0.41700 0.42341 0.42618 0.42728 0.43593 0.44967 0.45721 0.46163 0.47258 0.48019 0.48324 0.49098 0.50135 0.50988 0.51836 0.52747 0.53975 0.55191 0.56903 0.57525 0.58497 0.60019 0.60393 0.61861 0.62561 0.64373 0.65638 0.66634 0.68148 0.69088 0.69969 0.72014 0.72417 0.74595 0.75624 0.76247 0.77265 0.78308 0.80053 0.81460 0.82195 0.82528 0.83563 0.83980 0.85410 0.87495 0.88199 0.89009 0.89753 0.91407 0.92614 0.93215 0.95013 0.96036 0.96423 0.97594 0.98542 0.99659 1.00292 1.03336 1.03701 1.04434 1.04943 1.06027 1.07197 1.07727 1.08881 1.09318 1.10523 1.12777 1.13983 1.16370 1.16834 1.17513 1.18432 1.19514 1.20256 1.22090 1.22340 1.27691 1.30635 1.33998 1.36494 1.37393 1.42910 1.43867 1.45803 1.51312 1.52845 1.54207 1.55690 1.74903 1.75552 22.30264 22.36462 22.45832 22.46239 22.51531 22.53542 22.53714 22.54348 22.57121 22.58630 22.60952 22.63010 22.67070 22.67884 22.69761 22.71526 22.78145 31.49913 31.52053 31.54193 31.56762 31.59243 41.53343 41.54592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.270285 -0.266756 -0.098144 -0.128124 -0.153483 -0.098711 -0.363869 -0.349438 -0.350822 -0.397759 -0.389022 -0.495198 0.509669 0.087403 -0.485836 -0.458313 0.204889 0.157519 -0.326663 0.224855 -0.202267 -0.295908 -0.317379 -0.631233 0.197537 0.228343 0.207540 0.186561 0.213878 0.266943 0.254566 0.210748 0.197364 0.218595 0.287844 0.236876 0.248488 0.234590 0.235302 0.231795 0.231661 0.313435 0.225232 0.233638 0.233938 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 23 24 O O N N N N N C C C C C C C C C C C C C C C C C -0.270285 -0.266756 -0.098144 -0.128124 -0.153483 -0.098711 -0.050434 0.076442 0.043279 0.083062 0.076291 -0.079239 0.509669 0.087403 -0.197992 -0.221437 0.204889 0.157519 -0.078176 0.224855 0.267626 -0.064113 -0.085718 0.061575 0.00000 9.79225345e-01 -8.04552544e-01 -1.21454879e-01 3.52545184e+02 -2.67553542e+01 1.84581467e+02 3.52306532e+00 1.92428562e+00 1.72318959e+02 -63.4365 -2.6059 -0.0010 -0.0006 0.0002 6.4267 9.2221 16.5348 27.3865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -63.4324 15.7456 27.1073 32.3016 43.6695 62.1755 95.4069 112.4341 133.1348 140.7681 148.8288 172.3050 202.3013 220.8821 231.2049 248.9957 273.2338 284.7358 301.1601 327.1067 348.8545 405.3821 407.5769 422.8867 428.3169 443.6361 473.4210 510.1160 514.2722 532.0112 543.6471 586.7674 592.1035 607.7317 626.8276 678.6435 682.2600 716.7997 720.8090 752.7789 761.8338 765.1550 778.4981 790.8272 811.9390 840.4240 842.9096 846.8710 892.4140 912.9648 917.9815 929.6111 938.3903 952.6298 978.5504 984.1144 1000.3187 1005.4221 1052.8264 1056.1593 1057.9769 1065.2083 1078.6387 1086.7202 1104.7432 1119.4060 1122.1547 1124.1044 1140.1417 1141.4258 1172.0963 1173.1126 1193.5002 1200.4970 1231.5074 1249.1514 1254.6774 1264.6081 1279.7507 1291.4291 1299.6685 1317.1546 1324.7446 1336.7535 1348.1630 1355.0270 1360.0092 1365.1925 1377.1445 1384.8011 1408.8566 1439.6773 1442.3092 1453.9065 1458.2110 1461.8350 1462.9017 1468.2348 1472.9875 1477.6331 1480.1042 1486.8855 1501.5042 1522.7281 1563.6065 1581.0630 1610.7390 1630.5278 2847.2269 2857.3397 2868.9213 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