Gaussian 09 GINC-KIMIK2026 CBGUSER 000284260 EM64L-G09RevD.01 30-Mar-2018 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 296.1961999999998 0 1 AuxInfo=1/0/N:23,21,22,13,18,19,15,10,8,16,9,20,14,11,12,17,7,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1/rA:39O1OO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s9;s1s4s11;s10;s6s9;s13;s14;s5s6s7;s16;s16;s2s3s15;s18;s19;s21s22;s8;s8;s10;s10;s13;s13;s15;s15;s18;s19;s21;s22;s7;s7;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-790.inp" -scrdir="/scratch/" chk=000284260.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 000284260 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 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 15 15 15 16 16 18 18 19 19 21 21 22 22 23 12 20 39 20 8 10 12 11 17 14 17 17 36 37 9 24 25 11 14 13 26 27 12 15 28 29 16 20 30 31 18 19 21 32 22 33 23 34 23 35 38 1.2094 1.3791 0.9934 1.2096 1.5007 1.4756 1.4034 1.3328 1.4055 1.3662 1.3848 1.379 1.0089 1.01 1.5015 1.1112 1.1111 1.4237 1.3989 1.5403 1.1116 1.1216 1.5241 1.53 1.1092 1.1088 1.4819 1.4956 1.111 1.1271 1.4028 1.4037 1.3978 1.091 1.3967 1.0893 1.3983 1.0893 1.3995 1.0891 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 8 8 10 11 14 17 17 36 4 4 4 9 9 24 8 8 11 4 4 4 13 13 26 5 5 9 1 1 4 10 10 10 15 15 28 6 6 9 13 13 13 20 20 30 14 14 18 5 5 6 16 16 21 16 16 22 2 2 3 18 18 23 19 19 23 21 21 22 2 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 10 12 12 17 17 36 37 37 9 24 25 24 25 25 11 14 14 13 26 27 26 27 27 9 12 12 4 11 11 15 28 29 28 29 29 9 16 16 20 30 31 30 31 31 18 19 19 6 7 7 21 32 32 22 33 33 3 15 15 23 34 34 23 35 35 22 38 38 112.8213 121.0311 113.7639 124.907 114.1023 117.9035 119.4733 119.3577 118.0823 102.5797 111.062 110.1848 112.1546 112.4741 108.3328 109.9352 131.9173 118.1462 112.5194 109.0569 108.6383 110.2133 109.9648 106.2386 124.4072 126.5549 109.0353 125.3486 130.0429 104.6084 112.3796 109.106 110.4171 109.8982 109.1107 105.7138 119.9858 116.967 123.0468 111.929 111.1504 110.1714 110.5378 107.9944 104.7705 119.9676 119.8282 120.2037 125.4388 116.7463 117.7803 119.7002 119.8759 120.4213 119.7059 120.159 120.1276 119.2741 109.7943 130.9311 120.1583 119.7987 120.0419 120.1599 119.8784 119.9611 120.0636 119.9942 119.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 17 17 11 11 17 17 14 14 36 36 37 37 4 4 24 24 25 25 8 8 14 14 8 8 11 11 4 4 4 26 26 26 27 27 27 5 5 9 9 10 10 10 28 28 28 29 29 29 6 6 9 9 13 13 30 30 31 31 14 14 19 19 14 14 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 35 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 17 17 14 14 17 17 17 17 17 17 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 15 9 24 25 9 24 25 13 26 27 13 26 27 1 11 1 11 9 12 6 7 9 16 5 7 5 6 5 6 11 14 11 14 11 14 5 12 5 12 6 16 6 16 15 28 29 15 28 29 15 28 29 1 4 1 4 20 30 31 20 30 31 20 30 31 18 19 18 19 2 3 2 3 2 3 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 22 38 22 38 21 38 21 38 2.4116 -177.3712 176.8771 56.8783 -63.1669 2.85 -117.1488 122.806 -101.1183 21.4937 136.8812 72.2129 -165.1751 -49.7875 177.1886 -2.7548 3.4306 -176.5127 0.6641 -178.6847 -1.4542 176.3503 0.0897 179.844 1.106 -176.6779 170.681 -11.3408 10.9144 -171.1073 -1.716 178.7139 117.5216 -62.0486 -120.0694 60.3605 -179.251 0.1956 0.3863 179.8329 178.7568 -0.9819 -0.7849 179.4763 -89.5101 148.3384 32.5673 148.5308 26.3793 -89.3918 31.7358 -90.4157 153.8132 1.0231 -179.0373 -178.4086 1.5311 -71.1004 164.7569 49.0766 50.6008 -73.5419 170.7778 166.0838 41.9411 -73.7392 -54.2898 125.4424 125.4563 -54.8115 -150.5468 29.7039 -26.0623 154.1884 88.0131 -91.7362 -179.1856 1.4016 1.0832 -178.3296 179.4594 -1.5415 -0.8091 178.19 -0.5739 179.803 178.8357 -0.7874 0.0243 179.7424 -178.9751 0.743 -0.2071 -179.8617 179.4151 -0.2395 0.4837 -179.8616 -179.2342 0.4206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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= 14535 NPrTT= 75222 LenC2= 12028 LenP2D= 37993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.61D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00180 0.00241 0.00563 0.00656 0.00691 0.00866 0.01214 0.01260 0.01633 0.01762 0.01790 0.01908 0.01970 0.01990 0.02014 0.02068 0.02079 0.02095 0.02105 0.02109 0.02112 0.02118 0.02120 0.02307 0.03379 0.03650 0.03719 0.03922 0.04462 0.04808 0.05035 0.05210 0.05497 0.05535 0.07028 0.08429 0.08536 0.09386 0.09706 0.10059 0.12313 0.12921 0.13266 0.15291 0.15876 0.15946 0.15993 0.16001 0.16002 0.16009 0.16098 0.21396 0.21979 0.21999 0.22177 0.23274 0.23369 0.23746 0.24219 0.24623 0.24831 0.24935 0.24975 0.24992 0.25068 0.25145 0.25545 0.26633 0.28706 0.29539 0.30599 0.31039 0.31383 0.31620 0.31900 0.32441 0.32479 0.32533 0.32570 0.32672 0.32769 0.33514 0.34302 0.34613 0.34723 0.34893 0.34906 0.34944 0.36583 0.37516 0.40083 0.41586 0.41681 0.43489 0.43994 0.45235 0.45656 0.45848 0.46007 0.46149 0.46713 0.46962 0.48280 0.48897 0.49061 0.50275 0.51282 0.56588 0.81960 1.00402 RFO step: Lambda=-4.82045915D-08. 1 2 0.00142697 0.00000090 0.00000050 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.38290 2.64229 1.88119 2.36484 2.79119 2.77503 2.64951 2.55131 2.61322 2.60016 2.59080 2.59510 1.91978 1.92135 2.86764 2.09643 2.09802 2.68191 2.68812 2.92883 2.09226 2.08627 2.85248 2.91221 2.08994 2.09255 2.81813 2.86923 2.09239 2.08803 2.68942 2.68771 2.66129 2.06634 2.66692 2.06418 2.67503 2.07036 2.67063 2.07040 2.07040 1.90692 2.14370 1.98772 2.15031 1.97501 2.07815 2.08600 2.07330 2.12388 1.79879 1.94582 1.91237 1.96210 1.96594 1.87895 1.89514 2.33885 2.04833 1.97991 1.89706 1.87550 1.91401 1.90953 1.88529 2.19043 2.17668 1.91577 2.19571 2.26050 1.82693 1.97246 1.88178 1.91712 1.91091 1.90606 1.87279 2.06767 2.02132 2.19393 1.96338 1.93605 1.94775 1.87634 1.88325 1.85193 2.07381 2.14466 2.06471 2.20630 2.03085 2.04602 2.11030 2.05655 2.11633 2.10800 2.10874 2.06608 2.13168 1.93690 2.21441 2.09888 2.09024 2.09407 2.10009 2.08811 2.09496 2.08432 2.10039 2.09847 0.06443 -3.09749 -3.11290 1.06185 -1.01632 -0.02760 -2.13603 2.06898 -1.44416 0.68986 2.72601 1.75895 -2.39022 -0.35407 -3.13179 0.01974 -0.04673 3.10480 0.00550 -3.10678 0.02121 -3.12621 0.00060 3.11920 -0.02461 3.12285 3.13968 -0.00718 0.00062 3.13694 0.02418 -3.07009 2.12147 -0.97281 -2.03518 1.15373 -3.12993 -0.01394 -0.02666 3.08934 3.11351 -0.00259 0.02243 -3.09368 -1.15076 3.01802 0.98256 3.00784 0.89344 -1.14203 0.94301 -1.17140 3.07632 -0.01781 3.11334 -3.13405 -0.00290 -1.21352 2.96726 0.90619 0.88431 -1.21810 3.00401 2.93017 0.82776 -1.23331 -0.22298 2.91800 2.89372 -0.24848 3.03783 -0.12529 -1.10888 2.01119 0.88175 -2.28136 -3.13177 0.01257 0.01040 -3.12845 3.13662 -0.03421 -0.00558 3.10678 -0.00641 3.13544 3.13234 -0.00899 -0.00325 3.13266 -3.11631 0.01961 -0.00260 -3.14007 3.13874 0.00127 0.00739 -3.13832 -3.12850 0.00897 0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00002 0.00009 -0.00006 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00007 0.00003 0.00003 0.00031 0.00027 0.00027 0.00089 0.00095 0.00095 0.00062 0.00068 0.00068 -0.00017 -0.00025 0.00009 0.00000 0.00018 0.00000 0.00039 -0.00019 0.00013 -0.00020 -0.00056 0.00004 0.00014 -0.00039 0.00041 -0.00012 -0.00025 0.00038 -0.00011 0.00052 -0.00017 0.00045 -0.00004 0.00011 -0.00055 -0.00039 -0.00030 0.00007 0.00036 0.00073 0.00038 0.00037 0.00040 0.00026 0.00025 0.00028 0.00024 0.00023 0.00025 0.00014 0.00023 -0.00001 0.00007 -0.00006 -0.00001 0.00006 -0.00007 -0.00003 0.00005 -0.00001 0.00004 0.00011 -0.00071 -0.00063 -0.00107 -0.00099 -0.00052 -0.00050 -0.00057 -0.00054 -0.00060 -0.00057 0.00006 0.00011 -0.00002 0.00004 -0.00005 -0.00020 0.00003 -0.00012 0.00000 -0.00002 -0.00005 -0.00007 -0.00003 -0.00007 0.00012 0.00008 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00005 0.00006 0.00003 0.00005 0.00000 -0.00004 -0.00007 -0.00004 0.00004 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00003 -0.00001 0.00004 0.00002 0.00009 0.00000 0.00001 -0.00008 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00008 0.00018 -0.00001 -0.00017 -0.00003 0.00003 0.00001 -0.00006 0.00005 0.00002 0.00010 -0.00005 -0.00006 0.00003 -0.00004 -0.00004 0.00003 0.00000 -0.00007 0.00014 -0.00014 0.00006 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00007 0.00005 0.00002 -0.00019 -0.00001 0.00002 0.00008 0.00011 0.00001 -0.00003 -0.00011 0.00014 -0.00001 0.00017 0.00000 -0.00007 0.00000 -0.00010 -0.00007 0.00009 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00007 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00099 0.00112 0.00116 0.00095 0.00108 0.00111 -0.00012 -0.00007 -0.00007 -0.00002 -0.00006 -0.00009 0.00035 -0.00053 0.00002 -0.00005 -0.00034 0.00055 0.00032 -0.00048 0.00048 -0.00032 0.00006 0.00017 0.00016 0.00027 0.00009 0.00020 -0.00013 -0.00011 -0.00022 -0.00019 0.00012 0.00020 0.00024 0.00032 0.00065 0.00068 0.00067 0.00047 0.00050 0.00049 0.00041 0.00044 0.00042 0.00019 0.00014 0.00016 0.00011 -0.00025 -0.00026 -0.00025 -0.00033 -0.00035 -0.00034 -0.00022 -0.00023 -0.00022 0.00007 0.00005 -0.00001 -0.00003 -0.00012 -0.00009 0.00004 0.00007 -0.00011 -0.00008 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00004 0.00004 0.00000 0.00000 0.00002 0.00002 2.38293 2.64234 1.88120 2.36480 2.79111 2.77499 2.64955 2.55133 2.61326 2.60015 2.59078 2.59509 1.91976 1.92134 2.86769 2.09646 2.09801 2.68195 2.68814 2.92892 2.09226 2.08628 2.85239 2.91219 2.08992 2.09254 2.81813 2.86920 2.09241 2.08804 2.68941 2.68770 2.66128 2.06633 2.66690 2.06415 2.67501 2.07035 2.67061 2.07039 2.07040 1.90684 2.14388 1.98771 2.15014 1.97498 2.07818 2.08601 2.07323 2.12393 1.79881 1.94592 1.91232 1.96204 1.96598 1.87891 1.89511 2.33888 2.04833 1.97984 1.89720 1.87536 1.91407 1.90951 1.88532 2.19044 2.17666 1.91578 2.19564 2.26055 1.82695 1.97227 1.88177 1.91715 1.91099 1.90617 1.87280 2.06764 2.02121 2.19407 1.96337 1.93622 1.94776 1.87627 1.88325 1.85183 2.07374 2.14475 2.06469 2.20630 2.03081 2.04606 2.11031 2.05656 2.11631 2.10802 2.10874 2.06607 2.13165 1.93684 2.21449 2.09888 2.09025 2.09406 2.10009 2.08812 2.09497 2.08432 2.10038 2.09847 0.06433 -3.09756 -3.11293 1.06183 -1.01632 -0.02759 -2.13601 2.06901 -1.44317 0.69098 2.72717 1.75989 -2.38914 -0.35295 -3.13191 0.01967 -0.04680 3.10478 0.00545 -3.10687 0.02156 -3.12674 0.00062 3.11915 -0.02495 3.12340 3.14000 -0.00766 0.00110 3.13662 0.02424 -3.06992 2.12163 -0.97253 -2.03509 1.15394 -3.13007 -0.01404 -0.02688 3.08914 3.11363 -0.00239 0.02266 -3.09336 -1.15011 3.01870 0.98322 3.00831 0.89394 -1.14154 0.94341 -1.17096 3.07675 -0.01762 3.11348 -3.13389 -0.00280 -1.21376 2.96699 0.90594 0.88398 -1.21845 3.00368 2.92996 0.82753 -1.23353 -0.22292 2.91805 2.89371 -0.24851 3.03771 -0.12537 -1.10885 2.01125 0.88164 -2.28145 -3.13177 0.01258 0.01042 -3.12842 3.13663 -0.03422 -0.00558 3.10675 -0.00644 3.13539 3.13231 -0.00905 -0.00325 3.13264 -3.11629 0.01960 -0.00258 -3.14006 3.13878 0.00130 0.00738 -3.13832 -3.12849 0.00900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.007525 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.786333e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 15 15 15 16 16 18 18 19 19 21 21 22 22 23 12 20 39 20 8 10 12 11 17 14 17 17 36 37 9 24 25 11 14 13 26 27 12 15 28 29 16 20 30 31 18 19 21 32 22 33 23 34 23 35 38 1.261 1.3982 0.9955 1.2514 1.477 1.4685 1.4021 1.3501 1.3829 1.3759 1.371 1.3733 1.0159 1.0167 1.5175 1.1094 1.1102 1.4192 1.4225 1.5499 1.1072 1.104 1.5095 1.5411 1.1059 1.1073 1.4913 1.5183 1.1072 1.1049 1.4232 1.4223 1.4083 1.0935 1.4113 1.0923 1.4156 1.0956 1.4132 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 8 8 10 11 14 17 17 36 4 4 4 9 9 24 8 8 11 4 4 4 13 13 26 5 5 9 1 1 4 10 10 10 15 15 28 6 6 9 13 13 13 20 20 30 14 14 18 5 5 6 16 16 21 16 16 22 2 2 3 18 18 23 19 19 23 21 21 22 2 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 10 12 12 17 17 36 37 37 9 24 25 24 25 25 11 14 14 13 26 27 26 27 27 9 12 12 4 11 11 15 28 29 28 29 29 9 16 16 20 30 31 30 31 31 18 19 19 6 7 7 21 32 32 22 33 33 3 15 15 23 34 34 23 35 35 22 38 38 109.2586 122.8247 113.8882 123.2037 113.1599 119.0692 119.5191 118.7911 121.6896 103.0632 111.4871 109.5709 112.4199 112.6403 107.656 108.5838 134.0064 117.3606 113.4407 108.6934 107.4582 109.6646 109.4082 108.0191 125.5022 124.7147 109.7656 125.8047 129.5169 104.6755 113.0137 107.8183 109.8432 109.4871 109.2094 107.3032 118.4688 115.8133 125.7032 112.4935 110.9277 111.5981 107.5064 107.902 106.1078 118.8208 122.88 118.2991 126.4117 116.359 117.2285 120.9116 117.8317 121.2566 120.7798 120.822 118.3776 122.1361 110.976 126.8763 120.257 119.7618 119.9812 120.3264 119.6401 120.0326 119.423 120.3433 120.2333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 39 39 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 17 17 11 11 17 17 14 14 36 36 37 37 4 4 24 24 25 25 8 8 14 14 8 8 11 11 4 4 4 26 26 26 27 27 27 5 5 9 9 10 10 10 28 28 28 29 29 29 6 6 9 9 13 13 30 30 31 31 14 14 19 19 14 14 18 18 16 16 32 32 16 16 33 33 18 18 34 34 19 19 35 2 2 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 20 20 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 17 17 14 14 17 17 17 17 17 17 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 15 9 24 25 9 24 25 13 26 27 13 26 27 1 11 1 11 9 12 6 7 9 16 5 7 5 6 5 6 11 14 11 14 11 14 5 12 5 12 6 16 6 16 15 28 29 15 28 29 15 28 29 1 4 1 4 20 30 31 20 30 31 20 30 31 18 19 18 19 2 3 2 3 2 3 21 32 21 32 22 33 22 33 23 34 23 34 23 35 23 35 22 38 22 38 21 38 21 3.6918 -177.4731 -178.3562 60.8396 -58.2311 -1.5814 -122.3856 118.5437 -82.7444 39.5259 156.1888 100.7803 -136.9494 -20.2865 -179.4382 1.1312 -2.6772 177.8921 0.3153 -178.0055 1.2152 -179.1187 0.0343 178.7171 -1.4102 178.9262 179.8906 -0.4116 0.0354 179.7332 1.3855 -175.9031 121.551 -55.7376 -116.6072 66.1041 -179.3319 -0.7986 -1.5275 177.0059 178.3912 -0.1485 1.2851 -177.2546 -65.9337 172.9199 56.2964 172.3366 51.1902 -65.4333 54.0303 -67.1161 176.2604 -1.0204 178.381 -179.5679 -0.1664 -69.5293 170.0112 51.9207 50.6672 -69.7922 172.1172 167.8865 47.4271 -70.6635 -12.776 167.1891 165.798 -14.2369 174.0547 -7.1784 -63.5344 115.2325 50.5206 -130.7125 -179.4373 0.72 0.596 -179.2467 179.7151 -1.96 -0.3196 178.0053 -0.3672 179.6474 179.4701 -0.5154 -0.1862 179.4884 -178.5512 1.1234 -0.1489 -179.9127 179.8365 0.0726 0.4233 -179.8126 -179.25 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1961999999998 AuxInfo=1/0/N:23,21,22,13,18,19,15,10,8,16,9,20,14,11,12,17,7,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1/rA:39O1OO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s9;s1s4s11;s10;s6s9;s13;s14;s5s6s7;s16;s16;s2s3s15;s18;s19;s21s22;s8;s8;s10;s10;s13;s13;s15;s15;s18;s19;s21;s22;s7;s7;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707670 0.000000 4.268021 2.235304 0.000000 2.322950 5.441820 4.333587 0.000000 3.099388 7.719809 7.233336 3.610643 0.000000 5.210097 9.637085 8.894096 4.663700 2.479944 0.000000 5.415338 9.982527 9.600855 5.861288 2.370955 2.366253 0.000000 3.591404 6.834950 5.666142 1.500693 3.679019 3.848171 5.567699 0.000000 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9.683689 3.437772 1.095608 2.178870 4.486887 4.453337 6.530615 7.966577 7.919875 6.516664 8.696872 8.130537 5.008178 2.472350 4.345886 0.000000 6.334418 9.409542 10.077786 6.620087 3.270582 2.523451 1.015902 6.187334 4.671738 8.071613 4.348121 5.759847 8.843057 3.894698 8.685900 4.808979 2.071881 4.649759 6.187847 9.369669 5.911928 7.185611 7.076593 6.705001 6.717072 8.581526 8.332487 9.908265 8.756674 9.318541 7.670969 3.758770 6.646231 6.155477 8.218151 0.000000 5.226478 8.264764 9.027400 6.108795 2.501253 3.264015 1.016733 6.083864 4.675939 7.465734 3.834539 4.972824 8.264329 4.425210 7.922434 5.688729 2.065071 5.900326 6.953753 8.359113 7.263668 8.144163 8.286506 6.724997 6.708406 8.112441 7.514181 9.296907 8.387096 8.626584 6.900010 5.163222 7.164012 7.661345 9.099448 1.775107 0.000000 9.975043 12.252525 12.043084 8.081990 8.287452 6.137000 8.328412 6.608908 6.397940 8.988325 7.745919 8.718920 9.316196 5.438881 10.120706 3.948298 7.498875 3.442286 3.443117 11.486769 2.184301 2.181024 1.095611 6.233055 6.411645 8.726142 9.963209 10.038271 8.468429 10.373860 9.682214 4.357117 4.328135 2.516534 2.513260 8.047630 9.324289 0.000000 4.270028 0.995485 2.396116 5.484992 6.957303 8.986778 9.015010 6.842049 7.315695 4.956111 6.450295 5.161413 4.498714 8.589657 3.272395 9.729446 8.245451 10.864026 9.919335 1.965773 12.009092 11.166194 12.153822 6.997061 7.561405 5.911989 4.362776 4.642368 5.390546 3.580363 3.493255 10.922818 9.248913 12.893366 11.468669 9.977028 8.713340 13.129974 0.000000 0.4418600 0.1317827 0.1078948 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= 251 251 251 251 251 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 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= 14535 NPrTT= 75222 LenC2= 12162 LenP2D= 38482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.66D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1062.23461811229 -1062.15380360984 0.080814502454 -1062.49659356332 -0.342789953486 -1062.50679054872 -0.010196985399 -1062.65133204939 -0.144541500667 -1062.65520263808 -0.003870588697 -1062.65751454008 -0.002311901996 -1062.65777646278 -0.000261922703 -1062.65780022262 -0.000023759836 -1062.65787778636 -0.000077563745 -1062.65787697882 0.000000807539 -1062.65787837944 -0.000001400619 -1062.65787841297 -0.000000033528 -1062.65787846918 -0.000000056214 -1062.65787847316 -0.000000003977 -1062.65787847342 -0.000000000263 -1062.65787847344 -0.000000000010 -1062.65787847342 0.000000000016 -1062.65787847 18 1.058364737676e+03 -6.090235171162e+03 2.164101255738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50490669e+00 1.00972688e+00 -2.52738765e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.065377368 -0.042727597 -0.006567966 0.020459145 -0.007878236 -0.021745429 -0.013251089 0.018839680 0.067191188 -0.017298013 0.009625612 -0.000270965 -0.015141034 -0.019554517 -0.008040692 0.003103223 -0.015064327 -0.006935456 0.002141311 0.005492145 0.007896679 0.010725050 0.000042464 0.003157266 0.010726018 -0.004150152 0.002368718 0.000593848 -0.005990124 0.011530804 -0.000462556 0.018255887 0.006494814 -0.065136770 0.036194675 0.008016098 -0.001598600 0.008170359 -0.002299892 -0.004172019 -0.003009418 -0.000663283 -0.006703627 -0.011323074 -0.014743920 0.008461848 -0.007767096 -0.001215236 0.008816079 0.008701761 -0.000253761 -0.001951758 -0.004237984 -0.006931902 0.004939879 0.001421116 0.003679216 0.011118786 -0.013704307 -0.049754120 -0.005966112 0.000944543 -0.008702807 -0.001284622 0.005235194 0.009694964 -0.007404698 0.008204643 0.002451605 0.000416365 0.000023169 0.001888806 0.001865128 0.000916395 -0.002791613 -0.002083403 -0.005093981 -0.002513483 -0.005705785 0.005193156 -0.007066298 0.000944704 -0.001403670 0.000318808 -0.000944125 -0.000955893 0.002666237 0.002593644 0.001506431 0.006389429 0.003182547 0.010366415 0.003058207 0.001131508 -0.001835131 -0.001720126 0.002309928 -0.001495073 0.003276470 -0.002684916 0.001175373 -0.003121655 -0.000607556 0.001962291 0.003986591 -0.008781557 0.002607437 -0.001619554 0.008324083 -0.002544561 -0.001376202 -0.003075472 0.003121181 0.000634526 -0.002976751 0.000735213 0.003633934 0.067191188 0.014522876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1062.67801535767 -1062.67803201119 -0.000016653516 -1062.67803192464 0.000000086548 -1062.67803207703 -0.000000152390 -1062.67803210335 -0.000000026319 -1062.67803210831 -0.000000004960 -1062.67803210867 -0.000000000361 -1062.67803210871 -0.000000000045 -1062.67803210872 -0.000000000009 -1062.67803211 9 1.057690436094e+03 -6.106343947140e+03 2.172518447394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 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 -18.803651 -18.761812 -18.734588 -14.040092 -14.021403 -14.007871 -14.006150 -10.033484 -10.012237 -10.000307 -9.974671 -9.965086 -9.959816 -9.938311 -9.933915 -9.932156 -9.923014 -9.921236 -9.920494 -9.917947 -9.916928 -9.913405 -9.911393 -1.010906 -0.951064 -0.930744 -0.927162 -0.878295 -0.837243 -0.828540 -0.787841 -0.754060 -0.723364 -0.700294 -0.688417 -0.666410 -0.661337 -0.622325 -0.588712 -0.585850 -0.556684 -0.553892 -0.531895 -0.510699 -0.503822 -0.488507 -0.466375 -0.459911 -0.451948 -0.445456 -0.438467 -0.426952 -0.420917 -0.412097 -0.404086 -0.402673 -0.396913 -0.393686 -0.385856 -0.380629 -0.377747 -0.370558 -0.352828 -0.348054 -0.342874 -0.335121 -0.322964 -0.321197 -0.317034 -0.313087 -0.310995 -0.300725 -0.282008 -0.269486 -0.260766 -0.240313 -0.231872 -0.229449 -0.215177 -0.211898 -0.205505 -0.199060 -0.102231 -0.067940 -0.049687 -0.044835 -0.022319 0.011798 0.045555 0.060031 0.065240 0.067369 0.077255 0.089222 0.092712 0.096098 0.105501 0.110755 0.112154 0.118612 0.121871 0.127499 0.131968 0.139336 0.142948 0.156211 0.159368 0.169573 0.171151 0.177560 0.186189 0.189265 0.192014 0.196831 0.206921 0.210159 0.216985 0.221892 0.223716 0.226491 0.231567 0.241937 0.248625 0.252487 0.260286 0.272202 0.273418 0.279560 0.285586 0.291583 0.301091 0.307655 0.309245 0.315897 0.319037 0.326081 0.329419 0.337502 0.347529 0.348721 0.358433 0.360281 0.365077 0.371569 0.378242 0.379556 0.384269 0.385762 0.393368 0.397628 0.399495 0.402870 0.413117 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 O 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13252 0.85915 0.97488 0.86118 1.09956 1.20390 1.07089 0.26486 0.37232 0.38749 1.13237 0.85936 0.95505 0.89004 1.11296 1.15930 1.17212 0.33184 0.39064 0.40649 1.13254 0.85916 0.97643 0.85452 1.17992 1.12091 1.07545 0.37832 0.40843 0.26110 1.15921 0.83105 0.82060 0.69672 0.94868 0.98757 1.13619 0.08485 0.11555 0.38189 1.15975 0.83029 0.88909 0.74816 0.99753 1.04424 0.88699 0.05155 0.15928 0.22707 1.15966 0.83038 0.87667 0.74857 1.11436 0.91687 0.91780 0.29532 -0.02188 0.28284 1.15906 0.83135 0.82286 0.72356 1.00899 0.98657 1.16122 0.19155 0.22028 0.47699 1.17427 0.81414 0.72864 0.68635 0.78125 0.92437 0.94911 0.07182 0.14822 0.20893 1.17423 0.81385 0.74282 0.40343 0.91413 0.88305 0.83245 -0.11898 -0.03744 0.18669 1.17430 0.81425 0.73212 0.64605 0.85464 0.89872 0.89024 0.12763 0.13021 0.12274 1.17437 0.81379 0.76328 0.46007 0.92034 0.87699 0.78297 0.06035 0.10105 0.18891 1.17450 0.81390 0.78633 0.23582 0.89961 0.82904 0.77202 0.11805 0.09763 0.16186 1.17430 0.81427 0.72544 0.62440 0.90815 0.88336 0.86727 0.15391 0.14744 0.07556 1.17442 0.81374 0.76409 0.45573 0.92165 0.86510 0.77091 -0.00802 -0.04930 0.18908 1.17423 0.81421 0.72696 0.64971 0.86807 0.91658 0.90766 0.12780 0.16728 0.13786 1.17436 0.81380 0.75364 0.46911 0.89003 0.87947 0.83323 -0.07129 -0.08947 0.03234 1.17442 0.81422 0.78306 0.25159 0.87557 0.86011 0.79752 0.28364 0.08315 0.16372 1.17439 0.81397 0.75518 0.55950 0.88079 0.91410 0.81206 0.06834 0.16587 0.21346 1.17437 0.81396 0.75172 0.56832 0.91354 0.87889 0.82301 0.12934 0.09117 0.20499 1.17472 0.81400 0.81426 0.22389 0.85333 0.75082 0.80546 0.13032 0.14415 0.07176 1.17441 0.81411 0.75391 0.53866 0.91066 0.87833 0.81707 0.15098 0.01424 0.18260 1.17440 0.81410 0.75316 0.53369 0.88861 0.89692 0.82249 0.00774 0.17585 0.19109 1.17443 0.81413 0.75724 0.53788 0.90197 0.88982 0.80502 0.11424 0.10281 0.13582 0.50853 0.24047 0.51008 0.25219 0.51437 0.27952 0.50569 0.20507 0.50916 0.25953 0.51442 0.28018 0.50642 0.23777 0.50517 0.21796 0.51051 0.20889 0.52178 0.25345 0.51569 0.25370 0.51592 0.25540 0.48901 0.18211 0.48695 0.17415 0.51551 0.25153 0.47279 0.14983 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 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.226762 -0.410169 -0.246773 -0.162311 0.006055 -0.120591 -0.582415 -0.487109 0.205773 -0.390897 -0.142114 0.111237 -0.374092 0.102586 -0.490343 0.314773 -0.086998 -0.357656 -0.349306 0.217285 -0.234978 -0.258070 -0.233366 0.251001 0.237726 0.206107 0.289240 0.231319 0.205393 0.255805 0.276870 0.280604 0.224769 0.230614 0.228674 0.328883 0.338901 0.232962 0.377374 0.00000 -1.79021005e+00 1.24999890e+00 -3.89832318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5503 3.1772 -0.9909 5.6375 -132.9192 -117.3306 -132.9616 6.9804 -3.1026 9.8737 -5.1820 10.4066 -5.2245 6.9804 -3.1026 9.8737 -79.8916 -70.3763 21.1334 -56.4308 -1.6800 -83.2913 -16.2733 -15.0657 -22.1680 -24.6352 -8556.7036 -2106.7866 -679.2196 -376.5076 -389.9190 190.9013 -47.2109 -140.0595 -244.1577 -1775.4328 -1762.3012 -477.8853 -38.2108 -39.1212 47.4497 0 -1062.6780321 6.146E-9 1.704E-5 -3.8527252,7.7370179,-3.8842927,5.1897221,-2.306681,7.3408378 C01 [X(C16H16N4O3)] -1.79021 1.2499989 -0.3898323 @ 0.000023730 -0.000006423 0.000004062 0.000003791 -0.000014813 -0.000016179 -0.000018047 -0.000008038 -0.000050935 -0.000020216 0.000052846 0.000025560 0.000012403 0.000005384 -0.000016508 0.000001341 0.000013918 -0.000007359 0.000000380 0.000007216 -0.000014502 0.000033220 -0.000026758 -0.000007402 -0.000007018 -0.000005706 0.000008701 -0.000001447 -0.000020851 -0.000006391 0.000032884 0.000003533 0.000011814 -0.000037099 -0.000008538 -0.000010480 0.000007048 0.000027143 -0.000025173 0.000000412 0.000012253 -0.000014998 0.000019424 -0.000030407 0.000006451 -0.000004288 -0.000006722 -0.000006920 -0.000033292 -0.000037196 0.000081898 0.000012129 -0.000014800 0.000011049 -0.000004629 0.000015878 0.000004966 -0.000006077 0.000035310 0.000050493 -0.000003911 0.000003935 0.000005869 0.000007473 0.000000487 -0.000002221 0.000000289 -0.000004876 -0.000004801 -0.000008730 0.000007577 -0.000010056 0.000008290 0.000006559 -0.000001767 0.000009334 0.000006754 -0.000003725 0.000003940 0.000000508 -0.000006718 -0.000003650 -0.000000002 -0.000009655 -0.000003040 -0.000000052 -0.000000534 -0.000002951 -0.000006933 -0.000019399 -0.000002490 0.000000279 -0.000005929 -0.000002835 -0.000004000 0.000007807 -0.000016177 0.000002673 -0.000007423 0.000000322 -0.000002879 0.000003407 -0.000000640 0.000002406 -0.000007389 0.000000861 -0.000003617 0.000020640 0.000001882 -0.000000453 0.000020218 -0.000000344 -0.000001905 -0.000002938 -0.000002269 0.000000308 -0.000003530 296.1961999999998 AuxInfo=1/0/N:23,21,22,13,18,19,15,10,8,16,9,20,14,11,12,17,7,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1/rA:39O1OO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s9;s1s4s11;s10;s6s9;s13;s14;s5s6s7;s16;s16;s2s3s15;s18;s19;s21s22;s8;s8;s10;s10;s13;s13;s15;s15;s18;s19;s21;s22;s7;s7;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000284260 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1961999999998 0 1 AuxInfo=1/0/N:23,21,22,13,18,19,15,10,8,16,9,20,14,11,12,17,7,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1/rA:39O1OO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s9;s1s4s11;s10;s6s9;s13;s14;s5s6s7;s16;s16;s2s3s15;s18;s19;s21s22;s8;s8;s10;s10;s13;s13;s15;s15;s18;s19;s21;s22;s7;s7;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1743.inp" -scrdir="/scratch/" chk=000284260-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 000284260 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 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000044 0.087191 0.027687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1813.4570870431 262 616 262 82 82 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 0 296.1961999999998 AuxInfo=1/0/N:23,21,22,13,18,19,15,10,8,16,9,20,14,11,12,17,7,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1/rA:39O1OO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s9;s1s4s11;s10;s6s9;s13;s14;s5s6s7;s16;s16;s2s3s15;s18;s19;s21s22;s8;s8;s10;s10;s13;s13;s15;s15;s18;s19;s21;s22;s7;s7;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.882376 0.000000 3.888140 2.320053 0.000000 2.371590 4.828265 4.275068 0.000000 3.083796 6.410235 6.839371 3.607760 0.000000 5.198701 8.291700 8.611088 4.660421 2.458177 0.000000 5.363049 8.478335 9.136910 5.835603 2.341893 2.342718 0.000000 3.623242 6.103771 5.638312 1.477031 3.695643 3.886792 5.577147 0.000000 3.622484 6.594760 6.516913 2.344701 2.462183 2.404724 4.093704 1.517492 0.000000 2.951595 4.377944 3.232210 1.468481 4.980647 6.120854 7.260879 2.586417 3.768077 0.000000 2.508152 5.827842 5.955717 2.305774 1.350095 2.731244 3.532382 2.385291 1.419205 3.732163 0.000000 1.260975 4.594799 4.478663 1.402061 2.534243 4.228916 4.869753 2.413426 2.396148 2.525310 1.509465 0.000000 3.798969 3.772758 2.893833 2.523745 5.828657 6.873516 8.053786 3.382878 4.584415 1.549871 4.622948 3.487238 0.000000 4.886654 7.842156 7.913802 3.757264 2.861905 1.375945 3.604337 2.706590 1.422495 5.154337 2.427608 3.724581 5.881184 0.000000 3.499678 2.404239 2.480284 3.123626 5.670221 7.021750 7.846917 4.160460 4.991506 2.577704 4.693174 3.529893 1.541074 6.255299 0.000000 6.209386 8.925833 8.884791 4.694971 4.348950 2.429848 4.769640 3.349186 2.592957 5.934469 3.844192 4.986908 6.533173 1.491291 7.094573 0.000000 4.437510 7.641932 8.112874 4.549041 1.382856 1.370990 1.373266 4.207012 2.720637 5.999800 2.281144 3.727127 6.805143 2.367683 6.736717 3.701154 0.000000 7.372755 10.042716 10.182258 6.040695 5.121964 2.790259 4.902336 4.738822 3.837560 7.314284 4.916675 6.198084 7.838240 2.509118 8.291457 1.423182 4.153702 0.000000 6.601774 9.104566 8.773472 4.679291 5.317172 3.747065 6.080023 3.205602 3.107482 5.665159 4.515280 5.341139 6.210655 2.559246 7.037837 1.422272 4.913665 2.442848 0.000000 3.505394 1.398237 1.251419 3.915348 6.220785 7.944395 8.450192 5.215127 5.965555 3.169303 5.388318 4.019569 2.543739 7.301392 1.518333 8.286988 7.447959 9.509940 8.285550 0.000000 8.635819 11.155661 11.212944 7.099928 6.516662 4.194534 6.256064 5.702482 5.041005 8.260613 6.227787 7.425833 8.697467 3.812557 9.262676 2.463324 5.559224 1.408292 2.821278 10.558241 0.000000 7.990729 10.323827 9.955031 5.987569 6.673413 4.884797 7.217459 4.512508 4.512511 6.846583 5.918551 6.730075 7.269075 3.847355 8.164279 2.463512 6.149496 2.819472 1.411272 9.474704 2.442661 0.000000 8.914568 11.289977 11.116821 7.084554 7.193449 5.071709 7.300505 5.616925 5.321409 8.063991 6.657866 7.661917 8.452175 4.343332 9.212014 2.852688 6.426680 2.448697 2.450108 10.548817 1.415566 1.413236 0.000000 4.329685 6.165604 5.820364 2.147734 4.414900 4.331976 6.164944 1.109383 2.194912 2.919974 3.167163 3.183520 3.204259 3.081450 4.001525 3.387083 4.807700 4.697371 3.052346 5.280904 5.505348 4.194282 5.304294 0.000000 4.280480 6.886418 6.091099 2.124342 4.392818 4.374281 6.164530 1.110227 2.198287 2.872898 3.136970 3.140017 3.869791 3.138579 4.910650 3.505773 4.813090 4.926965 3.040219 5.867615 5.748453 4.245646 5.476396 1.791778 0.000000 3.856823 5.383648 3.941288 2.103443 5.625604 6.487242 7.828966 2.741838 4.100327 1.107176 4.329437 3.314861 2.186972 5.398637 3.522150 5.979781 6.527095 7.395738 5.481682 4.095611 8.221454 6.555632 7.862679 3.069282 2.592371 0.000000 2.550678 3.974347 2.589087 2.085193 5.116357 6.616466 7.449772 3.435597 4.385629 1.104007 4.020746 2.599935 2.181306 5.804953 2.776256 6.740731 6.286532 8.108257 6.582833 2.799846 9.134002 7.814442 9.011781 3.931405 3.689923 1.789101 0.000000 4.596435 4.056921 2.687571 3.442716 6.851467 7.919013 9.108246 4.288463 5.585122 2.161998 5.638884 4.424433 1.105949 6.886550 2.176042 7.466491 7.857567 8.794174 7.010333 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8.292987 2.674288 8.576389 2.161990 3.658035 1.093460 3.424375 9.727096 2.185629 3.912699 3.447458 5.283834 5.546502 7.950616 8.454196 9.304946 7.767750 9.012399 7.752301 0.000000 6.019258 8.465438 7.924426 3.919484 5.232621 4.141440 6.382844 2.469004 2.832472 4.754049 4.220939 4.775023 5.365121 2.809432 6.339049 2.192724 5.108128 3.443455 1.092319 7.537626 3.913018 2.156431 3.427304 2.373273 2.090601 4.463733 5.687295 6.095123 4.751846 6.859870 6.009570 4.338500 0.000000 9.531675 12.034010 12.202890 8.108260 7.226280 4.819734 6.649446 6.740007 5.982771 9.302664 7.083787 8.350327 9.711314 4.680044 10.204586 3.452223 6.146046 2.171495 3.916859 11.504395 1.095590 3.437064 2.180400 6.537382 6.824054 9.297712 10.161658 10.617644 8.981908 10.507741 9.524105 2.519569 5.008585 0.000000 8.471201 10.633958 10.077899 6.312153 7.475162 5.861953 8.199478 4.878666 5.177158 6.967032 6.594319 7.224792 7.332780 4.729356 8.374216 3.451723 7.074470 3.915027 2.172877 9.683689 3.437771 1.095608 2.178870 4.486887 4.453337 6.530615 7.966578 7.919874 6.516664 8.696872 8.130537 5.008178 2.472350 4.345886 0.000000 6.334418 9.409543 10.077786 6.620087 3.270583 2.523450 1.015903 6.187334 4.671738 8.071613 4.348121 5.759847 8.843058 3.894698 8.685900 4.808978 2.071881 4.649759 6.187847 9.369669 5.911928 7.185611 7.076592 6.705001 6.717073 8.581526 8.332488 9.908265 8.756674 9.318541 7.670970 3.758770 6.646232 6.155476 8.218151 0.000000 5.226478 8.264764 9.027400 6.108794 2.501254 3.264014 1.016733 6.083864 4.675939 7.465734 3.834539 4.972824 8.264330 4.425210 7.922434 5.688728 2.065071 5.900325 6.953753 8.359113 7.263668 8.144162 8.286505 6.724997 6.708406 8.112440 7.514181 9.296907 8.387096 8.626584 6.900010 5.163222 7.164012 7.661344 9.099447 1.775107 0.000000 9.975042 12.252525 12.043084 8.081989 8.287452 6.137000 8.328411 6.608908 6.397940 8.988324 7.745919 8.718920 9.316196 5.438881 10.120706 3.948298 7.498874 3.442286 3.443116 11.486769 2.184301 2.181023 1.095611 6.233055 6.411644 8.726142 9.963209 10.038270 8.468428 10.373860 9.682214 4.357116 4.328135 2.516534 2.513260 8.047629 9.324288 0.000000 4.270029 0.995485 2.396117 5.484992 6.957303 8.986778 9.015010 6.842049 7.315695 4.956111 6.450295 5.161413 4.498714 8.589657 3.272395 9.729446 8.245451 10.864026 9.919335 1.965774 12.009092 11.166194 12.153822 6.997061 7.561406 5.911989 4.362776 4.642368 5.390547 3.580363 3.493255 10.922818 9.248913 12.893366 11.468669 9.977028 8.713340 13.129974 0.000000 C16H16N4O3 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 0 296.1961999999998 AuxInfo=1/0/N:23,21,22,13,18,19,15,10,8,16,9,20,14,11,12,17,7,6,5,4,2,3,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,22.1,23.1/rA:39O1OO1NN2N2NCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s4;s5s9;s1s4s11;s10;s6s9;s13;s14;s5s6s7;s16;s16;s2s3s15;s18;s19;s21s22;s8;s8;s10;s10;s13;s13;s15;s15;s18;s19;s21;s22;s7;s7;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4418600 0.1317828 0.1078948 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= 14535 NPrTT= 75222 LenC2= 12162 LenP2D= 38482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.66D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1062.25295218601 -1061.63614076921 0.616811416799 -1062.28079083431 -0.644650065098 -1062.63698833444 -0.356197500128 -1062.63260684971 0.004381484728 -1062.67478417538 -0.042177325667 -1062.67743330909 -0.002649133716 -1062.67787849260 -0.000445183508 -1062.67792837016 -0.000049877554 -1062.67793873613 -0.000010365978 -1062.67798503286 -0.000046296725 -1062.67798462333 0.000000409533 -1062.67798535974 -0.000000736411 -1062.67798543407 -0.000000074333 -1062.67798552016 -0.000000086091 -1062.67798552434 -0.000000004181 -1062.67798552484 -0.000000000494 -1062.67798552490 -0.000000000061 -1062.67798552486 0.000000000040 -1062.67798552 19 1.057690754322e+03 -6.106344984238e+03 2.172519157348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629095. 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= 34453 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= 1.48D-14 1.00D-09 XBig12= 5.98D+02 1.36D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.11D+02 2.81D+00. 117 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 6.51D-01 7.45D-02. 117 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.54D-04 1.46D-03. 94 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.00D-07 2.66D-05. 16 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 8.90D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.94D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.849 26.112 252.540 -28.293 14.716 120.186 487.220 67.772 534.776 -78.731 49.186 219.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3878.500S 2018-03-30T04:00:02.000+02:00 -18.80365 -18.76182 -18.73459 -14.04008 -14.02140 -14.00786 -14.00613 -10.03348 -10.01222 -10.00031 -9.97466 -9.96508 -9.95980 -9.93831 -9.93390 -9.93214 -9.92301 -9.92123 -9.92049 -9.91794 -9.91693 -9.91340 -9.91139 -1.01091 -0.95106 -0.93075 -0.92715 -0.87829 -0.83724 -0.82853 -0.78784 -0.75405 -0.72336 -0.70029 -0.68841 -0.66641 -0.66133 -0.62232 -0.58871 -0.58585 -0.55668 -0.55389 -0.53189 -0.51070 -0.50382 -0.48850 -0.46638 -0.45991 -0.45194 -0.44546 -0.43846 -0.42695 -0.42091 -0.41209 -0.40408 -0.40267 -0.39691 -0.39368 -0.38585 -0.38062 -0.37774 -0.37056 -0.35282 -0.34805 -0.34287 -0.33512 -0.32296 -0.32119 -0.31703 -0.31308 -0.31099 -0.30072 -0.28201 -0.26949 -0.26075 -0.24031 -0.23187 -0.22945 -0.21517 -0.21190 -0.20550 -0.19905 -0.10222 -0.06794 -0.04968 -0.04483 -0.02231 0.01180 0.04556 0.06004 0.06525 0.06737 0.07726 0.08923 0.09272 0.09610 0.10551 0.11076 0.11216 0.11862 0.12187 0.12751 0.13197 0.13935 0.14297 0.15621 0.15937 0.16958 0.17117 0.17756 0.18622 0.18927 0.19201 0.19683 0.20691 0.21018 0.21699 0.22193 0.22374 0.22650 0.23161 0.24195 0.24864 0.25256 0.26032 0.27226 0.27351 0.27959 0.28560 0.29161 0.30111 0.30767 0.30927 0.31592 0.31906 0.32607 0.32944 0.33752 0.34755 0.34873 0.35845 0.36029 0.36507 0.37159 0.37827 0.37957 0.38434 0.38575 0.39340 0.39765 0.39950 0.40287 0.41313 0.41687 0.42191 0.43225 0.43995 0.44311 0.44750 0.45465 0.46933 0.47406 0.48877 0.49766 0.50318 0.51937 0.52619 0.53380 0.54882 0.55261 0.55696 0.57279 0.57718 0.59079 0.59342 0.60111 0.60964 0.61707 0.62211 0.64348 0.65351 0.66003 0.67033 0.69885 0.70787 0.71666 0.72596 0.73339 0.74601 0.75513 0.76453 0.78573 0.80190 0.81198 0.83665 0.84907 0.86706 0.87834 0.88493 0.89653 0.90187 0.91307 0.92751 0.92800 0.93959 0.94302 0.94955 0.96129 0.98465 0.99212 1.01800 1.04165 1.04242 1.06238 1.07712 1.09850 1.10136 1.12653 1.13056 1.14685 1.15409 1.17771 1.19866 1.20983 1.21784 1.24639 1.28469 1.31558 1.32825 1.33437 1.37942 1.42137 1.44967 1.48985 1.50528 1.54350 1.59606 1.70048 1.76303 22.28420 22.37299 22.44611 22.46028 22.51972 22.53091 22.54520 22.58195 22.59170 22.62066 22.63282 22.65275 22.67706 22.70421 22.77006 22.77778 31.45091 31.50304 31.54078 31.55165 41.46226 41.53776 41.58686 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 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.226750 -0.410188 -0.246812 -0.162252 0.005985 -0.120711 -0.582430 -0.487065 0.205638 -0.390911 -0.142015 0.111127 -0.374021 0.102783 -0.490418 0.314927 -0.086754 -0.357772 -0.349458 0.217388 -0.234971 -0.258091 -0.233391 0.250973 0.237680 0.206076 0.289243 0.231309 0.205373 0.255819 0.276874 0.280617 0.224769 0.230604 0.228694 0.328885 0.338900 0.232979 0.377368 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 O O O N N N N C C C C C C C C C C C C C C C C -0.226750 -0.032820 -0.246812 -0.162252 0.005985 -0.120711 0.085355 0.001588 0.205638 0.104407 -0.142015 0.111127 0.062661 0.102783 0.042275 0.314927 -0.086754 -0.077155 -0.124689 0.217388 -0.004367 -0.029397 -0.000412 0.00000 -1.80280751e+00 -1.12835252e+00 6.29172211e-01 2.81849288e+02 2.61118237e+01 2.52540331e+02 -2.82927705e+01 1.47158970e+01 1.20186198e+02 -9.4716 -6.5512 0.0004 0.0007 0.0008 4.0006 9.4454 16.0791 25.4724 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 9.3415 15.8003 25.1651 46.4965 59.1063 69.6253 83.5762 111.0075 133.2890 160.6617 183.2358 219.0326 237.2590 248.6855 271.0111 283.1546 303.0168 309.9152 327.0993 393.8835 402.4379 406.1676 448.8089 456.2380 483.9123 488.6070 501.8613 537.1677 550.8949 563.1745 598.0926 613.4786 619.4197 631.6101 636.9758 672.2449 693.9710 698.5648 750.0703 757.3541 780.1527 788.9624 800.0915 807.0249 843.7932 851.3072 884.6303 895.6158 933.7704 973.4979 984.0882 988.4872 990.3247 994.7573 1007.8458 1014.2174 1028.6155 1047.0256 1047.7119 1087.1030 1097.2600 1119.2792 1140.0018 1163.7967 1173.4725 1177.6471 1190.8014 1201.2661 1232.1034 1253.6166 1267.9790 1287.1124 1295.2075 1305.8795 1337.5079 1351.7953 1353.7111 1358.4196 1373.5718 1385.8794 1388.4853 1434.1539 1437.4663 1453.4997 1467.5174 1471.8117 1477.4865 1486.8851 1527.7122 1563.9476 1589.1009 1607.9157 1614.2272 1646.9909 1664.4261 2943.3172 2986.9301 2991.1667 2997.2413 3007.6701 3052.0779 3065.4461 3077.2694 3128.7859 3140.3354 3158.2066 3173.0887 3185.3734 3518.7104 3559.0724 3718.1300 4.4984 5.3431 5.9722 5.9368 8.2819 5.3315 6.2968 4.9766 4.4240 5.6995 3.9446 4.3938 5.4598 3.0290 4.4499 7.6145 3.6305 3.4859 2.7269 3.4763 2.9383 3.8461 3.8173 3.3698 1.3292 1.9574 2.7371 1.5089 2.1904 3.8200 4.9661 4.9822 6.3074 1.4426 6.3735 5.5198 3.4663 1.9043 7.9041 2.9730 2.9387 5.2554 4.2193 5.4565 2.9896 1.2579 2.5665 4.5798 1.4389 2.9661 1.5543 1.7379 4.4225 2.1325 1.3696 2.4172 2.2184 2.6297 2.7940 1.6031 2.3264 3.4362 2.1508 1.1735 1.0591 1.1598 1.1394 1.6769 4.5218 1.8992 1.5227 3.0996 1.9893 1.7365 3.4642 1.6124 1.4223 3.5798 1.6717 3.1737 3.7982 1.0893 2.3535 1.0948 1.0864 1.1472 2.6120 2.7858 8.6314 6.2058 6.0941 1.8060 4.4149 10.6455 8.0549 1.0584 1.1012 1.0626 1.0633 1.0634 1.1000 1.0978 1.0996 1.0853 1.0901 1.0955 1.0956 1.0937 1.0640 1.0442 1.1059 0.0002 0.0008 0.0022 0.0076 0.0170 0.0152 0.0259 0.0361 0.0463 0.0867 0.0780 0.1242 0.1811 0.1104 0.1926 0.3597 0.1964 0.1973 0.1719 0.3178 0.2804 0.3738 0.4530 0.4133 0.1834 0.2753 0.4062 0.2565 0.3917 0.7138 1.0467 1.1048 1.4258 0.3391 1.5236 1.4697 0.9836 0.5475 2.6200 1.0047 1.0538 1.9274 1.5914 2.0938 1.2541 0.5371 1.1834 2.1644 0.7392 1.6562 0.8869 1.0005 2.5555 1.2433 0.8196 1.4649 1.3829 1.6985 1.8070 1.1162 1.6503 2.5364 1.6469 0.9364 0.8593 0.9477 0.9520 1.4257 4.0444 1.7585 1.4424 3.0255 1.9662 1.7447 3.6513 1.7360 1.5356 3.8921 1.8583 3.5914 4.3143 1.3201 2.8653 1.3628 1.3785 1.4642 3.3594 3.6287 11.8690 8.9431 9.0670 2.7511 6.7779 17.0137 13.1475 5.4023 5.7885 5.6015 5.6280 5.6679 6.0370 6.0779 6.1350 6.2596 6.3336 6.4380 6.4995 6.5385 7.7615 7.7931 9.0074 0.0565 0.1205 0.3391 1.5539 1.6395 0.5861 2.6965 6.2780 2.1196 0.4904 1.9895 6.5963 1.6549 5.4409 0.5760 1.4466 1.2060 0.7135 8.3425 11.7959 1.2043 2.0821 5.7527 15.8622 283.4919 24.8685 38.5541 1.7569 6.0582 3.8305 8.7944 2.3322 0.6743 120.5456 24.4329 3.9575 12.6334 56.4445 28.0842 25.0084 39.5800 3.3442 1.0883 1.9471 11.1853 1.9497 15.5906 1.3142 2.1735 2.9702 1.1222 0.4477 0.6564 4.3682 1.9055 3.8627 12.2469 54.6788 195.0840 13.4472 11.8679 5.2216 38.9438 10.2551 1.4317 5.2027 15.2851 17.0945 43.6690 23.5031 9.7487 0.8953 40.5157 1.6998 33.7643 20.9278 15.8614 43.2011 30.8613 15.3729 30.4264 28.5999 2.9346 11.8152 25.0534 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