Gaussian 09 GINC-KIMIK2026 CBGUSER 000261709 EM64L-G09RevD.01 8-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 340.2089999999998 0 1 AuxInfo=1/0/N:26,24,21,13,14,18,19,20,25,17,23,16,22,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s16;s10s20;s22;s21s23;s8s9;s23;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s21;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17598.inp" -scrdir="/scratch/" chk=000261709.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 000261709 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 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 26 26 18 43 19 44 10 10 11 13 14 15 16 17 12 17 11 25 15 25 22 12 15 18 27 28 19 29 30 20 21 31 32 33 34 35 22 36 24 37 23 24 26 38 39 40 41 42 1.4437 0.9756 1.4326 0.9778 1.2223 1.2198 1.3701 1.4838 1.4902 1.4071 1.4315 1.4421 1.4066 1.3319 1.3915 1.3629 1.3705 1.3633 1.479 1.4344 1.4409 1.534 1.1168 1.1197 1.5359 1.1165 1.1187 1.3954 1.4167 1.0824 1.1041 1.1053 1.1053 1.1077 1.4096 1.0975 1.3852 1.0987 1.4078 1.4137 1.484 1.093 1.1046 1.1066 1.0971 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 11 11 13 15 15 16 12 11 15 3 3 4 5 5 8 7 7 11 5 5 5 18 18 27 5 5 5 19 19 29 6 6 9 6 6 20 6 6 7 1 1 1 13 13 32 2 2 2 14 14 34 16 16 22 16 16 24 10 10 20 22 22 24 21 21 23 8 8 9 23 23 23 40 40 41 1 2 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 43 44 13 14 14 16 17 17 17 25 25 4 22 22 8 12 12 11 15 15 18 27 28 27 28 28 19 29 30 29 30 30 9 12 12 20 21 21 7 31 31 13 32 33 32 33 33 14 34 35 34 35 35 22 36 36 24 37 37 20 23 23 24 26 26 23 38 38 9 39 39 40 41 42 41 42 42 110.3679 110.2289 122.1498 120.7526 116.1282 127.8123 105.8034 126.3674 106.5371 119.6436 113.2818 124.1093 117.0892 118.8013 117.4534 124.9992 117.5199 132.9351 109.6886 117.3741 112.2526 110.2102 108.2602 110.0933 108.8399 107.0175 111.2356 110.1284 108.6243 109.5035 110.5462 106.6973 129.399 105.925 124.6693 119.5608 120.4568 119.9822 112.0412 121.6508 126.3035 104.3732 109.6941 108.8639 112.8306 111.1983 109.6979 111.0324 109.9052 102.8841 112.2553 110.8019 109.5617 119.5926 121.7025 118.7036 119.5879 120.1949 120.2134 116.3921 122.3141 121.2936 117.7277 122.6563 119.616 121.8069 119.2575 118.9355 127.4977 115.9197 116.5826 111.425 113.6481 111.7741 107.4533 104.5217 107.4945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 44 44 44 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 16 16 17 17 15 15 17 17 15 15 16 16 17 17 12 12 25 25 11 11 25 25 15 15 3 3 4 4 5 5 8 8 7 7 11 11 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 21 21 6 6 20 20 16 16 36 36 16 16 37 37 10 10 20 20 22 22 26 26 22 22 22 24 24 24 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 18 18 18 19 19 19 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 17 17 11 11 25 25 15 15 25 25 22 22 22 22 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 13 32 33 14 34 35 8 12 8 12 18 27 28 18 27 28 19 29 30 19 29 30 9 12 9 12 20 21 20 21 7 31 7 31 11 15 6 31 5 12 9 39 6 12 8 39 20 23 20 23 7 15 7 15 6 9 6 9 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 22 36 22 36 24 37 24 37 10 23 10 23 23 38 23 38 24 26 24 26 21 38 21 38 40 41 42 40 41 42 -175.9138 -54.7723 65.2686 -71.5182 53.2865 169.9096 -178.3715 3.5886 -10.0744 171.8857 81.9185 -41.1865 -157.9216 -86.8861 150.009 33.2738 85.6349 -35.9598 -152.4748 -105.3927 133.0127 16.4976 -2.8672 178.0512 178.5685 -0.5131 -154.1652 25.957 24.1192 -155.7587 0.1513 -179.1251 -178.4401 2.2835 179.9456 -0.6218 0.2903 179.526 -177.183 1.0066 -0.2495 179.8069 -179.2768 -0.3507 -0.1058 179.8375 -4.5165 175.6598 175.6392 -4.1845 -3.9428 176.6588 178.0185 -1.3799 0.7132 -178.4239 -179.7546 1.1083 82.5624 -36.4723 -160.2195 -154.2669 86.6984 -37.0488 -37.2604 -156.2951 79.9577 74.8982 -48.5702 -171.4216 -163.1437 73.388 -49.4635 -45.8687 -169.3371 67.8115 -178.7566 1.6644 1.1218 -178.4572 179.33 -1.3718 -0.5473 178.7508 179.1782 -0.9961 -1.2302 178.5955 -0.1813 179.7051 -179.4794 0.4071 -179.9064 0.1419 0.2784 -179.6733 0.3128 -179.574 -179.734 0.3792 59.7807 -178.6482 -56.7577 -120.1701 1.401 123.2915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 14458 LenP2D= 44893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.97D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00220 0.00289 0.00344 0.00510 0.00561 0.00704 0.00966 0.01016 0.01118 0.01332 0.01528 0.01584 0.01607 0.01641 0.01676 0.01756 0.01792 0.01884 0.01953 0.01970 0.02016 0.02060 0.02093 0.02120 0.02168 0.02273 0.02897 0.04098 0.04193 0.04309 0.04805 0.05080 0.05333 0.05387 0.05446 0.05836 0.06069 0.07317 0.07361 0.09189 0.09291 0.09436 0.10884 0.11575 0.12175 0.13053 0.13497 0.13909 0.15394 0.15762 0.15960 0.16001 0.16003 0.16013 0.16033 0.16106 0.16167 0.16936 0.20885 0.21874 0.22191 0.22352 0.22461 0.22909 0.23285 0.23849 0.23932 0.24363 0.24939 0.24968 0.24990 0.25008 0.25023 0.25101 0.25495 0.25587 0.28586 0.28960 0.29388 0.31673 0.31791 0.31987 0.32264 0.32834 0.32905 0.33044 0.33094 0.33108 0.33188 0.33229 0.33437 0.33601 0.33817 0.33983 0.34097 0.34214 0.34297 0.34472 0.34764 0.35674 0.36782 0.38086 0.39058 0.39634 0.39999 0.40508 0.41167 0.41619 0.42594 0.43698 0.43864 0.45447 0.45703 0.47574 0.47717 0.49979 0.50728 0.51409 0.51702 0.52115 0.52811 0.56134 0.64741 0.69241 0.94997 RFO step: Lambda=-4.73802237D-08. 1 2 0.00118843 0.00000066 0.00000044 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.78369 1.86895 2.78523 1.87178 2.44550 2.43904 2.59344 2.80215 2.81229 2.67383 2.70908 2.67049 2.67213 2.52602 2.62111 2.56577 2.58015 2.58397 2.81447 2.72060 2.69523 2.89693 2.08179 2.08544 2.91215 2.08521 2.08120 2.66095 2.68407 2.05144 2.09316 2.09909 2.09243 2.08455 2.66895 2.06307 2.65614 2.06663 2.69539 2.68474 2.86169 2.06966 2.06786 2.08567 2.08430 2.08580 1.91700 1.89296 2.13269 2.09462 2.05313 2.23457 1.84380 2.20481 1.83176 2.08629 1.95099 2.14717 2.06028 2.07574 2.04874 2.18654 2.04789 2.31929 1.92438 2.03951 1.98327 1.91412 1.87648 1.88301 1.90064 1.90534 1.95911 1.90398 1.86273 1.90036 1.93441 1.90223 2.23438 1.84491 2.20386 2.09759 2.10907 2.07652 1.97985 2.14135 2.16191 1.86777 1.94977 1.93692 1.92028 1.89134 1.89692 1.96396 1.94200 1.82924 1.91761 1.90519 1.90293 2.09466 2.14809 2.04042 2.08668 2.07833 2.11814 2.00817 2.12988 2.14513 2.00713 2.20019 2.07587 2.15622 2.06679 2.06017 2.23765 2.02221 2.02332 1.95037 1.91610 1.95154 1.90135 1.84109 1.90120 -3.06593 -0.96309 1.15690 -1.27309 0.88765 2.94188 -3.12983 0.01860 -0.06971 3.07873 1.48415 -0.62473 -2.69442 -1.57781 2.59649 0.52680 1.47609 -0.63174 -2.68455 -1.74331 2.43204 0.37923 -0.01723 3.13214 3.12423 -0.00958 -3.05079 0.08979 0.09096 -3.05165 0.00459 -3.12351 -3.13713 0.01796 3.13710 -0.00886 0.00256 3.13048 -3.12599 0.00932 0.00741 -3.13657 -3.13293 -0.00062 -0.01173 3.13225 -0.02982 3.11569 3.11102 -0.02666 -0.03071 3.11547 3.11772 -0.01929 0.01168 -3.12232 -3.13350 0.01569 1.16597 -0.95557 -3.02734 -2.99096 1.17069 -0.90108 -0.92499 -3.04653 1.16489 1.03463 -1.13959 3.05771 -3.13863 0.97034 -1.11555 -1.04640 3.06257 0.97668 -3.13375 0.01486 0.00884 -3.12574 3.13504 -0.01577 -0.00756 3.12481 3.14148 -0.00406 -0.00670 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-0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 0.00011 -0.00003 0.00002 0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00007 0.00002 0.00002 -0.00006 0.00008 -0.00006 -0.00002 -0.00001 -0.00005 0.00006 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00005 0.00000 0.00005 0.00004 0.00000 -0.00002 0.00004 -0.00010 0.00003 0.00004 0.00005 -0.00007 -0.00012 0.00007 0.00005 0.00008 0.00002 -0.00010 0.00001 0.00004 -0.00005 0.00004 0.00000 -0.00004 0.00002 0.00000 0.00006 -0.00008 0.00005 -0.00005 0.00012 -0.00003 -0.00002 -0.00010 -0.00001 0.00006 0.00002 0.00008 -0.00010 0.00001 -0.00005 0.00005 -0.00008 0.00004 0.00004 -0.00006 0.00007 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00024 0.00016 0.00014 0.00170 0.00163 0.00167 0.00001 -0.00006 -0.00032 -0.00038 0.00016 0.00008 0.00005 0.00047 0.00039 0.00036 0.00012 0.00022 0.00018 -0.00018 -0.00008 -0.00013 -0.00019 -0.00012 -0.00022 -0.00015 -0.00124 -0.00132 -0.00120 -0.00129 0.00011 -0.00001 0.00009 -0.00004 0.00012 -0.00007 -0.00003 0.00010 0.00006 0.00012 -0.00020 0.00024 -0.00002 -0.00010 0.00018 -0.00026 0.00110 0.00111 0.00109 0.00111 -0.00019 0.00001 -0.00026 -0.00006 0.00014 0.00021 -0.00002 0.00006 0.00049 0.00053 0.00061 0.00056 0.00059 0.00067 0.00057 0.00060 0.00068 -0.00006 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00004 -0.00005 0.00015 0.00010 0.00007 0.00001 0.00006 0.00004 0.00006 0.00005 -0.00009 -0.00015 -0.00004 -0.00010 -0.00008 0.00003 -0.00006 0.00005 0.00009 0.00015 -0.00001 0.00005 -0.00073 -0.00070 -0.00075 -0.00062 -0.00059 -0.00064 2.78363 1.86896 2.78522 1.87182 2.44552 2.43906 2.59342 2.80219 2.81239 2.67385 2.70913 2.67053 2.67209 2.52601 2.62111 2.56577 2.58018 2.58397 2.81458 2.72058 2.69526 2.89696 2.08180 2.08546 2.91217 2.08524 2.08121 2.66095 2.68410 2.05142 2.09317 2.09908 2.09243 2.08454 2.66892 2.06307 2.65613 2.06664 2.69539 2.68473 2.86168 2.06966 2.06787 2.08567 2.08431 2.08580 1.91704 1.89289 2.13271 2.09464 2.05307 2.23465 1.84374 2.20479 1.83174 2.08624 1.95104 2.14717 2.06025 2.07577 2.04871 2.18653 2.04792 2.31923 1.92439 2.03956 1.98331 1.91412 1.87646 1.88306 1.90054 1.90538 1.95915 1.90403 1.86266 1.90024 1.93447 1.90229 2.23446 1.84494 2.20376 2.09760 2.10911 2.07648 1.97989 2.14135 2.16187 1.86779 1.94977 1.93699 1.92020 1.89139 1.89687 1.96408 1.94197 1.82922 1.91751 1.90518 1.90299 2.09468 2.14817 2.04031 2.08668 2.07827 2.11819 2.00809 2.12992 2.14516 2.00707 2.20025 2.07586 2.15626 2.06677 2.06015 2.23766 2.02220 2.02332 1.95042 1.91608 1.95150 1.90136 1.84110 1.90120 -3.06569 -0.96293 1.15704 -1.27139 0.88929 2.94355 -3.12983 0.01854 -0.07002 3.07834 1.48432 -0.62465 -2.69437 -1.57734 2.59688 0.52716 1.47622 -0.63152 -2.68437 -1.74349 2.43196 0.37911 -0.01743 3.13202 3.12401 -0.00973 -3.05202 0.08847 0.08976 -3.05294 0.00470 -3.12352 -3.13704 0.01792 3.13721 -0.00893 0.00253 3.13058 -3.12593 0.00944 0.00721 -3.13634 -3.13295 -0.00073 -0.01155 3.13200 -0.02872 3.11680 3.11211 -0.02556 -0.03090 3.11548 3.11746 -0.01935 0.01181 -3.12211 -3.13352 0.01575 1.16646 -0.95504 -3.02673 -2.99040 1.17128 -0.90041 -0.92443 -3.04593 1.16557 1.03457 -1.13961 3.05769 -3.13869 0.97031 -1.11557 -1.04643 3.06257 0.97668 -3.13388 0.01473 0.00879 -3.12578 3.13518 -0.01568 -0.00750 3.12483 3.14154 -0.00402 -0.00664 3.13098 0.00131 -3.13983 -3.13079 0.01126 3.13529 -0.00676 -0.00206 3.13907 0.00341 -3.13864 -3.13776 0.00338 1.04582 -3.12570 -1.01353 -2.09625 0.01542 2.12759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.006450 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.265506e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 26 26 18 43 19 44 10 10 11 13 14 15 16 17 12 17 11 25 15 25 22 12 15 18 27 28 19 29 30 20 21 31 32 33 34 35 22 36 24 37 23 24 26 38 39 40 41 42 1.4731 0.989 1.4739 0.9905 1.2941 1.2907 1.3724 1.4828 1.4882 1.4149 1.4336 1.4132 1.414 1.3367 1.387 1.3577 1.3654 1.3674 1.4894 1.4397 1.4263 1.533 1.1016 1.1036 1.541 1.1034 1.1013 1.4081 1.4203 1.0856 1.1077 1.1108 1.1073 1.1031 1.4123 1.0917 1.4056 1.0936 1.4263 1.4207 1.5143 1.0952 1.0943 1.1037 1.103 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 11 11 13 15 15 16 12 11 15 3 3 4 5 5 8 7 7 11 5 5 5 18 18 27 5 5 5 19 19 29 6 6 9 6 6 20 6 6 7 1 1 1 13 13 32 2 2 2 14 14 34 16 16 22 16 16 24 10 10 20 22 22 24 21 21 23 8 8 9 23 23 23 40 40 41 1 2 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 43 44 13 14 14 16 17 17 17 25 25 4 22 22 8 12 12 11 15 15 18 27 28 27 28 28 19 29 30 29 30 30 9 12 12 20 21 21 7 31 31 13 32 33 32 33 33 14 34 35 34 35 35 22 36 36 24 37 37 20 23 23 24 26 26 23 38 38 9 39 39 40 41 42 41 42 42 109.8363 108.4585 122.1943 120.0127 117.6357 128.0316 105.6422 126.3262 104.9519 119.5354 111.7832 123.0235 118.0454 118.931 117.384 125.2792 117.3356 132.8853 110.2591 116.8551 113.6331 109.671 107.5146 107.8886 108.8987 109.1681 112.2488 109.0903 106.7268 108.8826 110.8333 108.9899 128.0205 105.7058 126.2721 120.1832 120.8407 118.9761 113.4369 122.6902 123.8681 107.0153 111.7133 110.9776 110.024 108.366 108.6853 112.5269 111.2682 104.8079 109.8709 109.1596 109.0301 120.015 123.0767 116.9072 119.5577 119.0794 121.3606 115.0597 122.0332 122.9067 115.0 126.0616 118.9385 123.5425 118.4183 118.0391 128.2077 115.8643 115.9278 111.7477 109.7843 111.8152 108.9394 105.4868 108.9309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 43 43 43 44 44 44 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 16 16 17 17 15 15 17 17 15 15 16 16 17 17 12 12 25 25 11 11 25 25 15 15 3 3 4 4 5 5 8 8 7 7 11 11 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 21 21 6 6 20 20 16 16 36 36 16 16 37 37 10 10 20 20 22 22 26 26 22 22 22 24 24 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 18 19 19 19 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 17 17 11 11 25 25 15 15 25 25 22 22 22 22 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 13 32 33 14 34 35 8 12 8 12 18 27 28 18 27 28 19 29 30 19 29 30 9 12 9 12 20 21 20 21 7 31 7 31 11 15 6 31 5 12 9 39 6 12 8 39 20 23 20 23 7 15 7 15 6 9 6 9 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 22 36 22 36 24 37 24 37 10 23 10 23 23 38 23 38 24 26 24 26 21 38 21 38 40 41 42 40 41 -175.6651 -55.1809 66.2855 -72.9427 50.8588 168.5571 -179.3262 1.0657 -3.994 176.398 85.0358 -35.7942 -154.3787 -90.4021 148.7679 30.1835 84.574 -36.1961 -153.8132 -99.8843 139.3456 21.7285 -0.9874 179.4582 179.0052 -0.5492 -174.7971 5.1446 5.2117 -174.8466 0.2631 -178.964 -179.7441 1.0288 179.7424 -0.5077 0.1466 179.3632 -179.106 0.5338 0.4245 -179.7125 -179.5036 -0.0357 -0.6722 179.4649 -1.7085 178.5158 178.2481 -1.5276 -1.7598 178.5032 178.632 -1.105 0.6689 -178.8956 -179.5364 0.899 66.8049 -54.7503 -173.4539 -171.3692 67.0755 -51.628 -52.9982 -174.5534 66.743 59.2799 -65.2935 175.194 -179.8303 55.5962 -63.9162 -59.9544 175.4721 55.9597 -179.5508 0.8512 0.5064 -179.0916 179.6243 -0.9038 -0.4333 179.0386 179.9936 -0.2328 -0.384 179.3895 0.0803 -179.8899 -179.3792 0.6506 179.6434 -0.389 -0.1146 179.8531 0.1904 -179.8393 -179.7797 0.1906 59.963 -179.0493 -58.0278 -120.0705 0.9172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2089999999998 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5.463103 3.835953 10.763749 6.252867 8.520287 9.272576 6.821588 4.180908 9.439511 8.360097 11.309703 11.849989 7.022677 4.849979 7.344968 11.577281 12.307163 4.645848 3.988878 3.498254 2.154172 2.583354 8.084662 1.102965 10.737975 12.313896 11.620950 12.722196 7.367244 10.693406 12.025216 11.574470 13.227794 5.594149 4.652396 2.275299 8.258824 1.795796 0.000000 12.619333 13.301871 4.342997 2.514504 11.054021 6.350039 8.460431 9.866123 7.476030 3.101157 9.805073 8.576011 11.390503 12.264497 7.377027 4.939720 7.185301 11.483520 12.866317 4.296415 4.522784 2.961195 2.180317 3.281174 8.809531 1.103757 10.759652 12.423339 12.107627 13.036393 6.964474 10.559364 11.794734 12.251551 13.837780 5.024150 5.415555 3.483150 9.160948 1.756980 1.795755 0.000000 0.989008 5.789474 10.759676 12.451419 3.846886 7.021364 5.159236 5.590780 7.125779 11.209479 4.708088 5.211330 3.290783 4.059396 6.421615 8.342203 6.292704 2.033908 5.469457 9.063353 9.134328 10.396622 11.087806 10.451161 6.658388 12.549659 4.133224 3.527098 4.297960 3.379243 6.807927 2.398486 2.456217 6.215887 5.865355 8.778645 8.834984 11.127528 7.424188 13.210520 12.914601 12.801047 0.000000 4.895204 0.990502 10.561963 12.036452 2.759660 6.362924 4.878191 4.061165 5.854658 10.836108 3.518661 4.393470 3.024822 2.789042 5.450832 7.663344 6.002709 4.513193 2.019373 8.564207 8.272080 9.867501 10.398770 9.611315 5.160936 11.851363 3.176096 2.611893 3.752066 3.213391 6.783219 5.129748 5.013770 2.348584 2.875191 8.442843 7.826582 10.188044 5.795423 12.166218 12.117497 12.549012 5.882323 0.000000 0.4894893 0.0804450 0.0733264 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= 278 279 279 279 279 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 14454 LenP2D= 44858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.59D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 277 278 278 279 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1247.72242952865 -1247.77245082499 -0.050021296337 -1241.48706598838 6.285384836607 -1247.77142604266 -6.284360054279 -1246.10280512333 1.668620919331 -1248.19786029324 -2.095055169906 -1248.21087995900 -0.013019665766 -1248.21963556343 -0.008755604428 -1248.22373086186 -0.004095298430 -1248.22447274423 -0.000741882367 -1248.22455783794 -0.000085093708 -1248.22459480382 -0.000036965886 -1248.22460501043 -0.000010206606 -1248.22461412506 -0.000009114633 -1248.22459094201 0.000023183053 -1248.22459594505 -0.000005003042 -1248.22459353344 0.000002411617 -1248.22459685892 -0.000003325487 -1248.22459849297 -0.000001634045 -1248.22459858802 -0.000000095055 -1248.22459859246 -0.000000004432 -1248.22459859274 -0.000000000279 -1248.22459859288 -0.000000000143 -1248.22459859 23 1.243371803290e+03 -7.411627025283e+03 2.671257932704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60750814e-01 8.77899553e-01 -1.18702047e+00 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 8 8 8 8 7 7 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 1 1 0.020747580 0.004829513 0.002952993 0.015453899 -0.020471795 0.008005955 0.037313048 -0.087595339 -0.013141212 -0.093290846 0.018027637 0.011931185 0.009835263 -0.004303640 -0.006371144 0.004649500 -0.009401961 -0.003584439 0.002472170 -0.007886007 -0.003937467 0.000475859 -0.000658327 -0.000801922 -0.010869761 -0.002373616 -0.001672672 0.047857109 0.050798526 0.000519580 -0.001164489 0.005268299 0.006527525 -0.012623056 0.003184919 0.000411822 -0.010367617 -0.009939192 0.007415638 0.002420305 0.013970284 -0.003769328 0.016019951 0.003161316 0.000683951 0.010056981 0.003088967 -0.000226642 -0.002884731 0.019180933 0.011095508 -0.001631687 -0.006899306 0.000941274 0.004587876 0.012979440 -0.000795541 -0.002281442 -0.011322361 -0.001178221 0.017865100 0.005402372 -0.001265244 0.016906400 0.005625163 -0.000964734 -0.004711081 0.004479709 0.000749594 -0.008273293 0.001925332 0.001085623 0.004468260 -0.001718448 -0.001411305 -0.022782411 0.003854517 0.002134434 0.004849956 0.008080790 -0.003762676 -0.006736631 0.005889529 -0.005528108 -0.003219133 -0.006601258 0.003095548 -0.008659775 0.001181512 0.006952467 -0.000676620 -0.002020227 -0.002237295 -0.007189860 -0.001048431 0.003902717 -0.006440215 -0.002788378 0.002328629 -0.001915588 0.006197351 -0.003561016 -0.004845392 0.003347349 -0.002933169 -0.001871818 0.002933234 0.000863159 -0.000998871 -0.004616979 0.000673877 -0.001283586 0.000510447 -0.000218003 -0.001065134 -0.005987601 -0.003127741 -0.000045571 0.001029563 -0.001407580 0.004916590 0.004864233 -0.000192388 -0.000184736 0.000586531 0.000917464 0.002951076 0.002390896 -0.011579309 -0.007833578 -0.007155493 0.000478213 0.093290846 0.014899495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1248.24844169207 -1248.24845606715 -0.000014375079 -1248.24845604826 0.000000018895 -1248.24845620107 -0.000000152814 -1248.24845620045 0.000000000619 -1248.24845623745 -0.000000036998 -1248.24845623947 -0.000000002022 -1248.24845623954 -0.000000000064 -1248.24845623957 -0.000000000035 -1248.24845624 9 1.242682391435e+03 -7.395925958813e+03 2.663865970734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V -18.806735 -18.805114 -18.769628 -18.758782 -14.218162 -14.097022 -14.049269 -14.025021 -14.015082 -14.007606 -10.004016 -9.995787 -9.992226 -9.987578 -9.987551 -9.974074 -9.961098 -9.957296 -9.954768 -9.947926 -9.941567 -9.940520 -9.938062 -9.936489 -9.928421 -9.909131 -1.116032 -0.977353 -0.959463 -0.936413 -0.926771 -0.918061 -0.885440 -0.861891 -0.824252 -0.811631 -0.748717 -0.736925 -0.723695 -0.704227 -0.678310 -0.666208 -0.646010 -0.622278 -0.609602 -0.596133 -0.577110 -0.574395 -0.563333 -0.528804 -0.517746 -0.495008 -0.486885 -0.480579 -0.475797 -0.465420 -0.461313 -0.457544 -0.449797 -0.443561 -0.442983 -0.436771 -0.429498 -0.426944 -0.413947 -0.406233 -0.396378 -0.391038 -0.389343 -0.374459 -0.367040 -0.366343 -0.356643 -0.353416 -0.348465 -0.345114 -0.342868 -0.338425 -0.323284 -0.297999 -0.287146 -0.275040 -0.274275 -0.273055 -0.266552 -0.262692 -0.258979 -0.246085 -0.242426 -0.234909 -0.229129 -0.223012 -0.215130 -0.196127 -0.143986 -0.090126 -0.067536 -0.061761 -0.043410 -0.016736 0.028587 0.032181 0.039702 0.072416 0.072797 0.078650 0.082978 0.084277 0.087958 0.097259 0.104129 0.105322 0.107968 0.118457 0.124326 0.128971 0.131449 0.134189 0.138806 0.141597 0.141866 0.146016 0.155460 0.159986 0.165686 0.167246 0.170429 0.175462 0.179546 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5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85952 0.94279 0.91874 1.10497 1.29845 1.03381 0.39610 0.50440 0.27197 1.13237 0.85949 0.94771 0.90750 1.09945 1.02217 1.30904 0.34678 0.29725 0.52480 1.13275 0.85883 0.99015 0.93038 1.29983 0.95223 1.03661 0.41076 0.23861 0.36245 1.13276 0.85882 0.99071 0.93464 0.89277 1.33356 1.06238 0.18747 0.42411 0.37886 1.15918 0.83104 0.81813 0.72260 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0.13709 0.20164 1.17444 0.81424 0.74868 0.60093 0.78112 0.91731 0.87809 0.09170 0.18636 0.11502 1.17443 0.81424 0.74586 0.60168 0.97096 0.73456 0.87477 0.23864 0.06997 0.11045 1.17428 0.81393 0.74529 0.61400 0.90755 0.95080 0.78756 0.14769 0.16662 0.22466 1.17437 0.81396 0.75673 0.58078 0.95970 0.91229 0.74619 0.07256 0.13456 0.20606 1.17437 0.81380 0.75713 0.44946 0.86936 0.84918 0.85384 -0.09895 -0.08547 0.19945 1.17443 0.81391 0.76201 0.39341 0.92986 0.88525 0.74995 -0.07154 -0.18872 0.15388 1.17439 0.81399 0.75278 0.56977 0.91551 0.92552 0.77215 0.08150 0.15547 0.24002 1.17445 0.81418 0.78266 0.47421 0.84557 0.94024 0.77636 0.22156 0.16265 0.20258 1.17418 0.81429 0.72574 0.72338 0.86759 0.92982 0.93768 0.13258 0.22913 0.24076 0.50831 0.23604 0.51012 0.22969 0.50781 0.25505 0.51010 0.21820 0.51323 0.21819 0.51372 0.25836 0.51376 0.28348 0.51295 0.25842 0.51534 0.26262 0.50624 0.21305 0.50054 0.16542 0.51439 0.24077 0.51606 0.23723 0.50366 0.24049 0.51276 0.26948 0.50381 0.24231 0.48923 0.15888 0.49059 0.16439 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 O O O O N N 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 H H -0.463106 -0.446560 -0.212608 -0.196097 -0.118643 -0.261678 -0.067050 -0.082412 -0.071642 0.017596 0.196369 -0.093790 -0.412849 -0.372410 0.129401 0.488478 -0.249955 -0.307881 -0.335567 -0.532386 -0.357207 0.217826 0.397542 -0.401094 -0.394462 -0.775147 0.255653 0.260192 0.237139 0.271703 0.268579 0.227923 0.202757 0.228623 0.222042 0.280710 0.334042 0.244848 0.246709 0.255843 0.217763 0.253887 0.351895 0.345022 0.00000 1.30778640e-01 9.14655167e-01 -6.11771854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3324 2.3248 -1.5550 2.8166 -182.9599 -152.4860 -146.2383 -18.6305 -19.7625 2.7622 -22.3985 8.0754 14.3231 -18.6305 -19.7625 2.7622 -25.1808 46.8556 -6.5960 21.5252 180.9992 -26.8499 15.2627 -3.3542 26.9491 36.8017 -17281.2014 -1813.1283 -910.5084 -334.1648 -1009.3444 -54.5061 -329.1378 -510.9375 -290.6219 -2968.1727 -2681.9053 -472.0652 -43.7524 -147.7994 13.5228 0 -1248.2484562 8.342E-9 1.582E-5 -16.6527347,6.0038544,10.6488802,-13.8513507,-14.692956,2.0535988 C01 [X(C16H18N6O4)] 0.1307786 0.9146552 -0.6117719 @ -0.000019026 -0.000000733 0.000005408 0.000007172 0.000011863 0.000011270 0.000014469 -0.000000400 -0.000006420 -0.000014294 -0.000005200 -0.000009706 -0.000042821 0.000013109 -0.000004922 -0.000003744 0.000021744 0.000006228 0.000012556 0.000006954 -0.000010192 0.000026918 0.000005712 0.000007332 0.000024146 0.000014108 -0.000006872 -0.000027997 -0.000021565 -0.000021549 -0.000004167 -0.000029310 -0.000005462 0.000016263 0.000000038 0.000009198 -0.000030549 -0.000000791 0.000012244 0.000011363 0.000004174 0.000007898 -0.000031533 -0.000031708 -0.000006553 -0.000008502 -0.000005478 0.000002568 0.000011859 -0.000010219 -0.000011929 0.000044570 -0.000012126 -0.000017975 0.000011922 -0.000018412 0.000002950 -0.000016132 -0.000007634 -0.000009473 -0.000026537 0.000016689 0.000001651 0.000061781 0.000061743 0.000023358 -0.000024552 -0.000010844 -0.000008868 0.000016574 -0.000010140 -0.000001657 -0.000014458 -0.000015995 0.000034934 -0.000003342 0.000010009 0.000013547 0.000001008 -0.000002719 0.000000060 0.000016943 -0.000002627 -0.000015731 0.000002524 0.000017130 0.000017929 0.000000244 -0.000015356 -0.000000925 -0.000003633 0.000012321 -0.000006604 -0.000002087 0.000008946 -0.000006303 -0.000014728 0.000017142 -0.000015982 -0.000001911 -0.000014180 -0.000000669 0.000001612 -0.000008817 -0.000004057 -0.000004546 -0.000000377 -0.000009346 0.000000453 -0.000004490 0.000009850 -0.000000084 -0.000000246 0.000015508 0.000005596 0.000001414 0.000005992 0.000001244 0.000003719 -0.000003034 0.000003046 0.000001607 0.000010699 0.000008098 0.000010548 0.000003620 0.000005422 0.000013542 -0.000005217 -0.000011141 -0.000023143 -0.000012797 340.2089999999998 AuxInfo=1/0/N:26,24,21,13,14,18,19,20,25,17,23,16,22,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s16;s10s20;s22;s21s23;s8s9;s23;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s21;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000261709 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H18N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2089999999998 0 1 AuxInfo=1/0/N:26,24,21,13,14,18,19,20,25,17,23,16,22,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s16;s10s20;s22;s21s23;s8s9;s23;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s21;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18771.inp" -scrdir="/scratch/" chk=000261709-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 000261709 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 16 16 16 16 14 14 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 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 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 (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| 0.000188 0.000043 0.122602 0.025690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.063527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2241.1291407967 296 696 296 94 94 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 44 44 44 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 0 340.2089999999998 AuxInfo=1/0/N:26,24,21,13,14,18,19,20,25,17,23,16,22,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s16;s10s20;s22;s21s23;s8s9;s23;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s21;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808463 0.000000 10.553374 11.433915 0.000000 12.239537 12.888486 2.271811 0.000000 2.977928 2.993223 9.340103 10.787529 0.000000 6.604316 7.085650 4.960388 6.081173 4.762165 0.000000 4.665202 5.585014 6.203190 7.828298 3.195899 2.299234 0.000000 4.913462 4.293321 9.070409 10.068582 2.357623 4.115838 3.791978 0.000000 6.605638 6.355077 7.215548 7.875239 4.259315 2.499218 3.648247 2.451489 0.000000 10.982300 11.686520 1.294105 1.290684 9.561682 4.909202 6.559430 8.967559 6.880836 0.000000 3.989713 3.920319 8.420568 9.691116 1.372388 3.612992 2.615908 1.387033 2.890284 8.505645 0.000000 4.624699 5.002107 6.985614 8.313521 2.497684 2.264684 1.414032 2.414642 2.490499 7.106318 1.439682 0.000000 2.416938 3.374176 9.136273 10.826441 1.482832 5.083084 3.002448 3.744921 5.259777 9.554915 2.500144 2.995075 0.000000 3.184149 2.507489 10.782901 12.149991 1.488201 6.078557 4.674988 2.756734 5.106484 10.947031 2.478179 3.841530 2.541796 0.000000 5.912597 6.068819 6.368202 7.375354 3.741566 1.414930 2.330316 2.721307 1.365357 6.252228 2.441728 1.426255 4.414217 4.907826 0.000000 7.981860 8.404986 4.107211 4.830551 6.160906 1.433581 3.671211 5.241622 3.139652 3.761106 4.951205 3.669601 6.515433 7.429092 2.560582 0.000000 5.896201 6.764664 4.914813 6.492679 4.432886 1.413165 1.336710 4.528109 3.590163 5.225168 3.606319 2.182116 4.338785 5.884084 2.253291 2.540154 0.000000 1.473063 4.730036 9.181735 10.937836 2.524158 5.429105 3.331378 4.527676 5.843908 9.664995 3.322608 3.580467 1.532990 3.392305 4.928998 6.814644 4.565236 0.000000 4.543392 1.473879 11.418726 12.721783 2.515203 6.738686 5.486986 3.280867 5.588082 11.545656 3.276186 4.603664 3.466721 1.541045 5.536188 8.030306 6.634679 4.649632 0.000000 8.760005 9.369218 2.699750 3.627204 7.166298 2.463284 4.299085 6.527955 4.533971 2.448427 6.069288 4.686849 7.286469 8.524061 3.808604 1.408116 2.981629 7.487018 9.141929 0.000000 8.767815 8.945591 4.977490 5.090430 6.776147 2.481983 4.768868 5.378958 2.970330 4.289049 5.452069 4.401519 7.383171 7.876923 3.037078 1.420346 3.813427 7.738407 8.399314 2.436795 0.000000 10.124363 10.675199 2.388571 2.396637 8.509428 3.755189 5.706704 7.680028 5.487027 1.489352 7.357079 6.015445 8.687424 9.829842 4.999422 2.442777 4.392693 8.874477 10.410830 1.412345 2.802778 0.000000 10.802257 11.157638 3.697976 2.871544 9.017671 4.325258 6.517910 7.830347 5.451584 2.550711 7.757816 6.542708 9.405514 10.225503 5.318205 2.891699 5.283293 9.649079 10.751350 2.493589 2.490143 1.426337 0.000000 10.124225 10.303449 4.788032 4.281354 8.180984 3.759576 6.056164 6.738120 4.298669 3.799640 6.856809 5.791547 8.760229 9.275305 4.440648 2.441852 4.979567 9.077620 9.767547 2.795899 1.405567 2.401172 1.420704 0.000000 6.069671 5.489588 8.505568 9.238617 3.603098 3.635449 4.107401 1.357746 1.367377 8.227420 2.371510 2.719231 4.870381 4.112829 2.262645 4.473310 4.451878 5.560146 4.520589 5.849649 4.318796 6.848295 6.805569 5.610570 0.000000 12.288895 12.610359 4.398725 2.742467 10.508561 5.837488 8.029155 9.226644 6.804990 3.107976 9.230958 8.043741 10.919056 11.688062 6.789349 4.404084 6.782985 11.148306 12.184880 3.914740 3.849585 2.621182 1.514338 2.528565 8.131561 0.000000 3.362205 3.796200 8.269324 10.022384 2.124186 4.505680 2.332072 4.020444 5.091042 8.745181 2.674321 2.683014 1.101639 3.409542 4.067609 5.907878 3.613832 2.145029 4.092430 6.551974 6.896866 7.958723 8.766796 8.233607 4.951840 10.277599 0.000000 2.587140 2.796571 10.059156 11.793074 2.097998 6.099133 4.013001 4.430304 6.168827 10.518875 3.338163 4.000071 1.103566 2.592926 5.399929 7.526708 5.337592 2.159588 3.222376 8.279229 8.384631 9.681467 10.411666 9.763142 5.651859 11.924017 1.797167 0.000000 3.584945 3.442648 10.993689 12.215595 2.122849 6.150113 5.055168 2.447613 4.841046 11.052393 2.632212 4.032682 3.365617 1.103445 4.878535 7.421039 6.154889 3.941123 2.166345 8.609380 7.703647 9.853375 10.121259 9.077463 3.711265 11.544485 4.216941 3.601594 0.000000 2.507105 2.783291 11.346537 12.833127 2.090716 6.805278 5.153831 3.775888 6.058352 11.602414 3.313971 4.548575 2.545367 1.101325 5.736142 8.194757 6.435095 3.091522 2.189738 9.212677 8.738690 10.554402 11.033698 10.142199 5.125154 12.513830 3.582298 2.310399 1.794824 0.000000 6.491833 7.581352 4.132571 5.950522 5.336087 2.198324 2.140704 5.607166 4.592488 4.660437 4.632525 3.234436 5.015685 6.812635 3.293865 2.858972 1.085576 5.095311 7.572689 2.758214 4.260980 4.113624 5.230386 5.220391 5.522857 6.667206 4.197228 5.964280 7.140470 7.276687 0.000000 2.145716 5.421243 8.441382 10.119664 2.753209 4.688185 2.807089 4.258471 5.216169 8.865926 3.095365 3.071766 2.177108 3.797179 4.273044 6.015806 3.895097 1.107651 5.144594 6.693231 6.919727 8.048375 8.791463 8.228280 5.093727 10.272617 2.529351 3.080261 4.108529 3.720708 4.441063 0.000000 2.139007 5.297838 9.127922 11.031451 3.455427 5.889234 3.671492 5.521564 6.661212 9.748972 4.237747 4.269112 2.158009 4.348538 5.612149 7.233578 4.816292 1.110793 5.468891 7.722266 8.292111 9.111035 10.016387 9.585164 6.506560 11.507099 2.402666 2.520267 4.996894 3.953167 5.130083 1.802526 0.000000 5.311167 2.140632 11.067158 12.216655 2.817335 6.328078 5.429214 2.769168 4.925108 11.088628 3.103774 4.375675 3.993893 2.181934 5.066107 7.519627 6.431816 5.240638 1.107266 8.693045 7.751691 9.891711 10.123267 9.080660 3.822905 11.513830 4.432158 3.969154 2.473714 3.100460 7.422020 5.557522 6.102398 0.000000 4.996185 2.054314 12.499047 13.773968 3.453591 7.769082 6.535697 4.084217 6.461939 12.606368 4.249900 5.628799 4.344839 2.169671 6.522710 9.045106 7.695352 5.376019 1.103097 10.190466 9.344211 11.445243 11.736159 10.702719 5.288881 13.152871 5.076649 3.964684 2.515471 2.492076 8.639847 5.924511 6.194852 1.799829 0.000000 8.494717 9.280101 2.256354 3.852524 7.111279 2.743987 4.026265 6.835360 5.120576 2.564901 6.164924 4.731193 7.008323 8.540769 4.155995 2.202871 2.705838 7.144092 9.192618 1.091730 3.449763 2.140598 3.450012 3.885757 6.351439 4.760903 6.190877 7.966446 8.742077 9.135277 2.111583 6.404879 7.229621 8.850785 10.265301 0.000000 8.431774 8.420417 6.038413 6.168662 6.306320 2.700897 4.808121 4.628515 2.180624 5.382131 4.940666 4.126403 7.107323 7.262238 2.701708 2.173307 4.111981 7.531940 7.741971 3.423943 1.093614 3.896336 3.478758 2.184386 3.443812 4.712910 6.751551 8.082096 6.987771 8.178179 4.781092 6.747219 8.209782 7.036418 8.626773 4.358051 0.000000 10.796855 10.830059 5.778828 4.974742 8.776837 4.633091 6.922721 7.107715 4.666196 4.700428 7.419125 6.493698 9.487945 9.758142 5.087723 3.426063 5.932357 9.836187 10.196443 3.891005 2.154143 3.398215 2.163504 1.095216 5.870647 2.692271 9.032159 10.478094 9.465365 10.669803 6.256586 8.985157 10.418446 9.439439 11.073833 4.980962 2.496124 0.000000 6.852018 6.011374 9.294246 9.826677 4.439977 4.558619 5.200399 2.082586 2.091792 8.899756 3.338720 3.813155 5.801815 4.660996 3.256630 5.200127 5.490916 6.494236 4.906432 6.603373 4.773651 7.466730 7.231939 5.929583 1.094265 8.447355 5.962944 6.504846 4.088086 5.691652 6.547719 6.051052 7.484337 4.097441 5.510074 7.211473 3.763152 5.991429 0.000000 12.904207 12.970154 4.374773 2.513385 11.031010 6.354321 8.484204 9.818476 7.424094 3.119585 9.778756 8.567385 11.389389 12.238872 7.354108 4.941517 7.219987 11.702889 12.644071 4.303928 4.515006 2.971642 2.179428 3.269534 8.751054 1.103692 10.673021 12.354909 12.167851 13.075888 7.030523 10.882351 12.008361 11.954901 13.634702 5.032250 5.400472 3.463242 9.087018 0.000000 12.641312 12.830609 5.463103 3.835953 10.763749 6.252867 8.520287 9.272576 6.821588 4.180908 9.439510 8.360097 11.309703 11.849989 7.022677 4.849979 7.344968 11.577280 12.307163 4.645848 3.988878 3.498254 2.154171 2.583353 8.084662 1.102965 10.737976 12.313895 11.620950 12.722196 7.367244 10.693406 12.025216 11.574469 13.227793 5.594150 4.652395 2.275298 8.258823 1.795796 0.000000 12.619332 13.301871 4.342998 2.514504 11.054021 6.350038 8.460431 9.866123 7.476030 3.101158 9.805073 8.576010 11.390502 12.264497 7.377027 4.939719 7.185301 11.483520 12.866318 4.296415 4.522784 2.961195 2.180316 3.281174 8.809530 1.103758 10.759652 12.423339 12.107627 13.036393 6.964474 10.559364 11.794734 12.251551 13.837780 5.024151 5.415554 3.483150 9.160947 1.756980 1.795755 0.000000 0.989007 5.789474 10.759675 12.451419 3.846887 7.021364 5.159236 5.590779 7.125778 11.209479 4.708088 5.211330 3.290783 4.059395 6.421615 8.342203 6.292704 2.033908 5.469457 9.063353 9.134328 10.396621 11.087805 10.451162 6.658388 12.549659 4.133223 3.527098 4.297960 3.379243 6.807927 2.398486 2.456217 6.215887 5.865355 8.778645 8.834984 11.127528 7.424188 13.210521 12.914601 12.801047 0.000000 4.895204 0.990502 10.561963 12.036452 2.759660 6.362925 4.878191 4.061166 5.854658 10.836108 3.518662 4.393471 3.024822 2.789042 5.450832 7.663344 6.002709 4.513193 2.019373 8.564208 8.272080 9.867501 10.398770 9.611315 5.160937 11.851363 3.176096 2.611893 3.752066 3.213391 6.783219 5.129748 5.013769 2.348584 2.875191 8.442843 7.826583 10.188045 5.795424 12.166219 12.117498 12.549012 5.882323 0.000000 C16H18N6O4 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 0 340.2089999999998 AuxInfo=1/0/N:26,24,21,13,14,18,19,20,25,17,23,16,22,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s16;s10s20;s22;s21s23;s8s9;s23;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s21;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4894893 0.0804450 0.0733264 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= 18528 NPrTT= 95866 LenC2= 14454 LenP2D= 44858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.59D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1247.73467321850 -1247.79329350400 -0.058620285496 -1241.43469189297 6.358601611029 -1247.74749269701 -6.312800804038 -1246.05951074181 1.687981955193 -1248.21728890091 -2.157778159099 -1248.22970926261 -0.012420361703 -1248.24131836873 -0.011609106114 -1248.24630105746 -0.004982688730 -1248.24814475064 -0.001843693177 -1248.24831682181 -0.000172071179 -1248.24835889011 -0.000042068297 -1248.24836606607 -0.000007175963 -1248.24837315488 -0.000007088805 -1248.24843984955 -0.000066694674 -1248.24844296533 -0.000003115779 -1248.24843854746 0.000004417871 -1248.24844105528 -0.000002507815 -1248.24844866909 -0.000007613814 -1248.24844890018 -0.000000231091 -1248.24844891441 -0.000000014229 -1248.24844891509 -0.000000000675 -1248.24844891520 -0.000000000117 -1248.24844891523 -0.000000000026 -1248.24844892 24 1.242682425274e+03 -7.395926082677e+03 2.663866067692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 9.81D+02 1.30D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 7.29D+02 9.20D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.92D+00 1.21D-01. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.34D-03 2.95D-03. 105 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.22D-07 4.86D-05. 20 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.19D-11 4.08D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 4.55D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 655 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.705 0.111 239.120 3.256 21.186 125.312 721.153 -23.439 538.507 2.007 79.031 206.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6303.200S Thu Mar 8 11:11:33 2018 -18.80673 -18.80511 -18.76963 -18.75879 -14.21816 -14.09701 -14.04924 -14.02502 -14.01509 -14.00762 -10.00403 -9.99578 -9.99222 -9.98758 -9.98754 -9.97408 -9.96110 -9.95729 -9.95477 -9.94793 -9.94156 -9.94052 -9.93806 -9.93649 -9.92841 -9.90913 -1.11603 -0.97735 -0.95946 -0.93641 -0.92677 -0.91806 -0.88544 -0.86189 -0.82425 -0.81163 -0.74872 -0.73692 -0.72369 -0.70422 -0.67831 -0.66621 -0.64601 -0.62228 -0.60960 -0.59613 -0.57711 -0.57439 -0.56333 -0.52880 -0.51775 -0.49501 -0.48688 -0.48058 -0.47580 -0.46542 -0.46131 -0.45754 -0.44979 -0.44356 -0.44298 -0.43677 -0.42950 -0.42694 -0.41395 -0.40623 -0.39638 -0.39104 -0.38934 -0.37446 -0.36704 -0.36634 -0.35664 -0.35342 -0.34847 -0.34511 -0.34287 -0.33842 -0.32329 -0.29800 -0.28715 -0.27504 -0.27428 -0.27306 -0.26655 -0.26269 -0.25897 -0.24609 -0.24242 -0.23491 -0.22913 -0.22301 -0.21513 -0.19612 -0.14399 -0.09013 -0.06754 -0.06176 -0.04341 -0.01672 0.02860 0.03220 0.03971 0.07242 0.07280 0.07865 0.08298 0.08427 0.08796 0.09726 0.10414 0.10534 0.10798 0.11847 0.12432 0.12897 0.13145 0.13419 0.13881 0.14160 0.14186 0.14602 0.15547 0.15999 0.16569 0.16723 0.17043 0.17547 0.17954 0.18474 0.19063 0.19590 0.20355 0.21462 0.21958 0.22319 0.22599 0.22871 0.23297 0.23811 0.24403 0.25022 0.25745 0.26458 0.26689 0.26949 0.27443 0.27835 0.28144 0.28864 0.29437 0.29802 0.30249 0.30646 0.31121 0.31696 0.32069 0.32557 0.33007 0.33485 0.34396 0.34770 0.34964 0.35379 0.35574 0.36545 0.37017 0.37125 0.38189 0.38518 0.39042 0.39753 0.40186 0.40737 0.40917 0.42204 0.43105 0.43775 0.46031 0.46722 0.47542 0.48078 0.48429 0.49235 0.49551 0.50618 0.51326 0.52667 0.54195 0.55319 0.55822 0.56359 0.57942 0.58145 0.58777 0.59290 0.61886 0.62705 0.63638 0.64071 0.64575 0.64795 0.65884 0.66948 0.67493 0.67899 0.69725 0.70793 0.70914 0.72316 0.73890 0.74123 0.76208 0.77038 0.78073 0.80449 0.81552 0.81918 0.83418 0.85410 0.86357 0.86784 0.87134 0.87350 0.88215 0.90764 0.91502 0.92444 0.93251 0.94404 0.95408 0.96143 0.97573 1.01043 1.01704 1.02215 1.03159 1.04625 1.05214 1.06592 1.07275 1.08058 1.09888 1.10150 1.12012 1.12958 1.13687 1.15923 1.16281 1.17416 1.19653 1.20223 1.23857 1.28801 1.29083 1.30637 1.31623 1.36527 1.38434 1.41657 1.44208 1.45004 1.46408 1.50634 1.52081 1.57383 1.58719 1.64306 1.65347 1.75335 22.25856 22.36540 22.44979 22.48460 22.49311 22.49475 22.53921 22.55613 22.59435 22.59836 22.61346 22.64305 22.64985 22.68864 22.72823 22.76017 31.33784 31.46653 31.49957 31.52136 31.55409 31.57901 41.44845 41.46506 41.47497 41.55117 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 O O O O N N 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 H H -0.463161 -0.446582 -0.212612 -0.196099 -0.118524 -0.261921 -0.067065 -0.082057 -0.071538 0.017603 0.195779 -0.093642 -0.412807 -0.372316 0.129277 0.488884 -0.249799 -0.307891 -0.335489 -0.532595 -0.357292 0.217699 0.397596 -0.401083 -0.394486 -0.775147 0.255658 0.260176 0.237108 0.271657 0.268548 0.227948 0.202772 0.228622 0.222028 0.280750 0.334051 0.244833 0.246694 0.255840 0.217763 0.253890 0.351904 0.345025 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 25 26 O O O O N N N N N N C C C C C C C C C C C C C C C C -0.111257 -0.101557 -0.212612 -0.196099 -0.118524 -0.261921 -0.067065 -0.082057 -0.071538 0.017603 0.195779 -0.093642 0.103027 0.136449 0.129277 0.488884 0.018749 0.122828 0.115161 -0.251845 -0.023241 0.217699 0.397596 -0.156250 -0.147792 -0.047654 0.00000 -1.00134689e-01 -4.68058986e-01 -9.99429040e-01 4.05705041e+02 1.10950472e-01 2.39120490e+02 3.25622424e+00 2.11861750e+01 1.25311887e+02 -4.3920 -2.6987 -0.0003 0.0005 0.0008 3.8760 6.2843 21.8129 27.6997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9638 21.7091 27.6750 41.2756 49.4121 57.0642 62.5128 94.3698 97.9179 105.5964 132.2953 146.0242 173.5552 178.7621 196.6872 223.3320 229.9733 246.6725 263.5858 271.9200 290.3605 302.9189 309.2829 341.7110 365.4158 374.1944 385.2585 391.7891 419.4816 426.6094 440.0697 518.6666 524.6242 535.8520 550.3718 570.9900 577.6817 610.9413 638.1637 650.9335 668.6579 678.2506 690.8523 697.4720 720.7076 763.4637 779.0510 798.1306 803.2323 834.1492 846.5926 853.7996 860.8450 879.1332 902.3919 919.0119 931.8628 956.3720 979.9415 1005.8773 1015.6226 1025.2112 1030.5962 1042.7119 1052.6027 1054.0844 1059.3882 1096.0367 1105.4844 1144.2405 1160.5472 1179.8598 1181.3306 1200.2056 1205.9652 1220.2872 1228.2874 1249.1253 1261.0513 1274.0735 1284.4557 1302.4474 1314.3858 1325.3956 1339.4271 1346.2038 1360.5748 1361.2398 1368.9323 1372.6592 1375.8843 1393.8631 1400.4681 1407.7663 1427.7194 1430.3011 1450.4323 1454.7493 1456.9136 1465.4877 1468.4699 1470.9310 1488.4310 1508.3411 1516.3251 1567.7073 1584.6062 1631.3461 2958.0010 2995.6861 2997.2449 3021.6155 3036.4652 3039.9885 3079.7706 3083.4782 3097.4447 3100.5411 3111.6127 3142.4579 3156.7371 3158.6662 3187.0344 3253.7775 3564.0315 3580.8482 6.3784 8.1933 7.0425 6.0630 5.8956 5.4275 6.1133 4.1244 4.1284 4.1826 3.1664 4.3881 7.0912 5.8650 4.7606 3.1804 1.0982 2.8299 1.3351 5.6142 4.9109 1.3227 3.6423 4.4922 4.3381 3.5380 4.2022 2.6222 5.6021 3.4480 3.4954 3.3408 3.6513 3.5338 3.5130 4.4073 5.9686 4.1575 4.0692 6.9830 8.2690 7.1848 3.5510 8.2946 5.8938 6.6452 3.1765 4.2991 2.3621 5.3067 2.5346 4.9292 1.2901 3.2235 2.5060 1.5239 1.4359 2.2724 4.0122 1.5050 1.3319 2.9552 3.3672 1.5517 1.9518 2.0888 3.5264 5.4647 2.2254 4.1528 1.7450 1.5592 1.5061 6.5458 1.1501 2.8585 1.7352 1.8146 2.0640 1.9781 2.0351 2.3711 1.4270 1.2587 5.3547 1.3214 1.2374 4.1572 3.8541 1.6763 2.5354 1.6047 1.4043 1.2770 2.4441 4.0169 1.8662 1.0468 1.2153 1.0925 1.1536 1.0915 2.1146 3.3236 7.9439 7.7184 6.0197 6.7228 1.0589 1.0364 1.0627 1.0899 1.0625 1.0723 1.0959 1.1018 1.1014 1.1044 1.1040 1.0901 1.0962 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