Gaussian 09 GINC-KIMIK2073 CBGUSER 000210753 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.2388999999999 0 1 AuxInfo=1/0/N:17,9,7,8,15,5,6,13,14,10,11,18,16,12,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s1s12;s3;s1s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19245.inp" -scrdir="/scratch/" chk=000210753.chk nprocshared=4 mem=3GB #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 000210753 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 16 18 4 10 11 13 14 17 5 6 12 7 19 20 8 21 22 9 23 24 9 25 26 27 28 13 29 30 14 31 32 15 16 33 34 35 36 18 37 38 39 40 41 42 1.738 1.7386 1.5063 1.5002 1.5008 1.5007 1.5008 1.4937 1.5563 1.5578 1.5313 1.5334 1.1072 1.1074 1.5334 1.1071 1.1072 1.5337 1.1097 1.1049 1.5336 1.1048 1.1098 1.106 1.1054 1.5427 1.1132 1.1109 1.5423 1.1114 1.1133 1.4538 1.3639 1.1115 1.1104 1.1104 1.1116 1.3591 1.0821 1.0754 1.0997 1.1018 1.1017 1.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 16 4 4 10 13 13 14 2 2 2 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 2 2 2 13 13 29 2 2 2 14 14 31 4 4 15 3 3 3 10 10 33 3 3 3 11 11 35 12 12 18 1 1 12 3 3 3 39 39 40 1 1 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 10 11 11 14 17 17 5 6 12 6 12 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 16 16 10 33 34 33 34 34 11 35 36 35 36 36 18 37 37 12 38 38 39 40 41 40 41 41 15 42 42 93.0684 113.9682 113.5406 108.1839 109.673 110.333 110.3247 110.0203 109.3791 111.2514 107.758 109.14 109.2194 112.5378 110.5523 108.3147 109.1905 109.8139 106.2335 112.4743 108.4266 110.429 109.7726 109.1508 106.4037 111.2862 109.2713 109.8343 109.379 110.2943 106.659 111.2598 109.8476 109.2441 110.3065 109.409 106.6581 110.0035 110.1823 110.1014 110.1836 110.1066 106.1998 108.784 112.5679 109.1693 109.5655 109.1634 107.5379 108.881 109.0902 112.5329 109.2129 109.6999 107.3697 122.4337 125.2262 112.3163 109.423 112.9272 108.0614 109.5999 109.239 107.5086 109.499 108.0365 112.9058 109.2195 109.5904 107.5053 113.9382 121.631 124.4308 110.713 120.5438 128.7432 115.1027 108.9017 108.9077 108.3672 108.3708 106.886 109.9637 121.4129 128.6234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 18 18 16 16 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 4 4 16 16 4 4 15 15 12 12 37 37 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 18 18 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 38 15 42 5 6 12 5 6 12 13 29 30 13 29 30 14 31 32 14 31 32 10 33 34 10 33 34 11 35 36 11 35 36 39 40 41 39 40 41 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 15 16 15 16 15 16 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 18 37 18 37 1 38 1 38 1 42 1 42 -0.1736 179.9446 0.0447 -179.8629 57.6268 175.8089 -63.4464 -177.888 -59.7059 61.0388 -169.8508 68.5207 -50.8172 62.8419 -58.7866 -178.1245 169.7444 50.6403 -68.412 -62.7024 178.1935 59.1412 59.0527 -63.3146 177.9008 -179.2205 58.4121 -60.3725 -58.9014 -177.7546 63.4942 179.3669 60.5137 -58.2375 -60.6698 177.4449 61.2248 60.6704 -61.215 -177.435 63.9161 -58.4734 -174.4871 -55.2615 -177.651 66.3353 -173.7532 63.8573 -52.1564 -64.2731 174.1457 57.9308 55.3123 -66.2689 177.5161 173.753 52.1718 -64.0432 85.9764 -92.1121 -35.6112 146.3003 -153.1851 28.7264 57.4454 -63.4497 179.8736 -179.4006 59.7043 -56.9724 -63.2949 175.81 59.1333 -57.5501 -179.9851 63.3475 63.2614 -59.1736 -175.8411 179.5258 57.0909 -59.5766 -56.2989 65.3703 -177.819 64.533 -173.7978 -56.9871 -178.4613 -56.7921 60.0186 56.3713 -65.2971 177.8884 178.541 56.8726 -59.9419 -64.4294 173.9022 57.0876 -61.165 63.17 -179.2805 62.2767 -173.3882 -55.8387 179.7977 -55.8672 61.6823 60.8508 178.9691 -63.5021 179.8783 -62.0034 55.5253 -62.6975 55.4208 172.9495 -178.5385 1.5364 -0.2263 179.8485 178.5065 -1.6241 0.2504 -179.8801 0.0899 179.9889 -179.9874 -0.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 11912 LenP2D= 38476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.40D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00453 0.00484 0.00503 0.00533 0.00610 0.00659 0.00724 0.00805 0.01125 0.01486 0.01787 0.01833 0.02084 0.02116 0.02183 0.02259 0.02322 0.02565 0.03331 0.03818 0.03917 0.04088 0.04150 0.04478 0.04687 0.04774 0.04788 0.05004 0.05288 0.05318 0.05481 0.05603 0.05760 0.06056 0.06084 0.06174 0.06489 0.06831 0.07231 0.07706 0.07895 0.08000 0.08050 0.08099 0.08152 0.08406 0.08435 0.08607 0.08823 0.08852 0.08924 0.09000 0.09515 0.09808 0.11967 0.12253 0.12648 0.13838 0.14504 0.14599 0.15060 0.15774 0.15999 0.16001 0.16024 0.16083 0.16285 0.16626 0.17621 0.20628 0.21081 0.22400 0.23968 0.24538 0.25355 0.25922 0.26552 0.27007 0.27270 0.27594 0.28087 0.28606 0.28752 0.28864 0.29403 0.30678 0.30751 0.31531 0.31894 0.32293 0.32331 0.32394 0.32436 0.32493 0.32557 0.32565 0.32616 0.32643 0.32662 0.32822 0.32870 0.32906 0.32946 0.33064 0.33151 0.33167 0.33177 0.33466 0.33489 0.33658 0.33951 0.35614 0.35732 0.36541 0.36714 0.37144 0.39496 0.48747 0.54299 RFO step: Lambda=-1.91866052D-07. 1 2 0.00095162 0.00000042 0.00000037 0.00000028 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 3.39616 3.39013 2.86385 2.80647 2.80903 2.79569 2.79677 2.78487 2.95529 2.95363 2.92048 2.92085 2.08865 2.09434 2.91921 2.09480 2.08967 2.92202 2.09164 2.09358 2.92180 2.09344 2.09117 2.09840 2.09239 2.90974 2.10899 2.08346 2.90950 2.08327 2.10823 2.75136 2.62474 2.11974 2.09180 2.09161 2.11963 2.61101 2.06448 2.05631 2.11751 2.08830 2.08846 2.05670 1.56565 2.05001 2.01512 1.89865 1.92336 1.96730 1.96715 1.92421 1.90083 1.94312 1.85084 1.90641 1.93632 1.97192 1.94407 1.86169 1.92686 1.90890 1.84454 1.96607 1.87287 1.94076 1.91170 1.91469 1.85374 1.93905 1.91162 1.90968 1.90361 1.92440 1.87431 1.94218 1.91113 1.90175 1.92376 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-0.00006 -0.00006 -0.00009 -0.00008 -0.00007 -0.00002 -0.00004 0.00013 0.00018 0.00016 0.00008 0.00012 0.00011 -0.00033 -0.00033 -0.00034 -0.00035 -0.00036 -0.00037 -0.00052 -0.00052 -0.00053 -0.00038 0.00016 -0.00003 0.00051 0.00002 -0.00025 -0.00035 -0.00062 0.00039 0.00048 -0.00013 -0.00004 3.39629 3.39037 2.86410 2.80648 2.80914 2.79573 2.79687 2.78491 2.95540 2.95371 2.92035 2.92089 2.08869 2.09432 2.91930 2.09479 2.08964 2.92207 2.09161 2.09355 2.92185 2.09342 2.09113 2.09833 2.09242 2.90967 2.10895 2.08352 2.90947 2.08334 2.10818 2.75124 2.62472 2.11972 2.09181 2.09162 2.11962 2.61097 2.06447 2.05626 2.11750 2.08829 2.08845 2.05666 1.56558 2.04961 2.01516 1.89892 1.92331 1.96725 1.96713 1.92397 1.90104 1.94294 1.85095 1.90639 1.93644 1.97205 1.94417 1.86165 1.92680 1.90884 1.84446 1.96624 1.87282 1.94102 1.91161 1.91458 1.85354 1.93906 1.91169 1.90966 1.90357 1.92434 1.87435 1.94224 1.91113 1.90179 1.92370 1.90544 1.87828 1.93285 1.90644 1.92489 1.90747 1.92510 1.86573 1.91958 1.95583 1.91877 1.88638 1.88950 1.89222 1.92388 1.91659 1.94926 1.89111 1.89896 1.88266 2.15587 2.18363 1.94273 1.92822 1.94719 1.89724 1.89598 1.90818 1.88630 1.93153 1.89696 1.94487 1.90713 1.89699 1.88553 1.99756 2.15723 2.12828 1.97169 2.05759 2.25380 1.97944 1.91417 1.91440 1.88424 1.88415 1.88486 1.94721 2.08088 2.25509 0.00004 -3.12706 -0.00202 3.14042 0.88037 2.90442 -1.23806 -3.12533 -1.10129 1.03942 -2.90788 1.27661 -0.82892 1.04527 -1.05342 3.12424 2.89758 0.81533 -1.27241 -1.03783 -3.12008 1.07537 0.99880 -1.11221 3.09261 -3.07018 1.10200 -0.97638 -0.99080 -3.08515 1.12220 3.07812 0.98377 -1.09207 -1.09461 3.08066 1.01335 1.09605 -1.01186 -3.07918 1.04567 -1.13507 -3.13959 -1.00954 3.09290 1.08838 -3.09747 1.00497 -0.99955 -1.05996 3.11790 1.09776 1.01046 -1.09486 -3.11501 3.07862 0.97330 -1.04685 1.27581 -1.81463 -0.85284 2.33991 -2.88716 0.30558 1.00755 -1.09657 3.13635 -3.08549 1.09358 -0.95670 -1.06315 3.11592 1.06565 -1.01498 3.13713 1.08699 1.06795 -1.06313 -3.11326 3.09589 0.96481 -1.08532 -0.93690 1.16472 -3.07285 1.17201 -3.00955 -0.96393 -3.05712 -0.95550 1.09012 0.94303 -1.15798 3.07885 3.06681 0.96580 -1.08055 -1.15679 3.02538 0.97903 -1.03522 1.10599 -3.12243 1.10500 -3.03697 -0.98221 -3.13200 -0.99079 1.06397 1.01867 3.10692 -1.12245 3.11634 -1.07860 0.97522 -1.12430 0.96395 3.01777 -3.10018 0.05769 -0.00350 -3.12881 3.09767 -0.06043 0.00185 3.12693 0.00352 -3.13903 3.12913 -0.01342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000018 0.004054 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.985330e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 16 18 4 10 11 13 14 17 5 6 12 7 19 20 8 21 22 9 23 24 9 25 26 27 28 13 29 30 14 31 32 15 16 33 34 35 36 18 37 38 39 40 41 42 1.7972 1.794 1.5155 1.4851 1.4865 1.4794 1.48 1.4737 1.5639 1.563 1.5455 1.5456 1.1053 1.1083 1.5448 1.1085 1.1058 1.5463 1.1069 1.1079 1.5462 1.1078 1.1066 1.1104 1.1072 1.5398 1.116 1.1025 1.5396 1.1024 1.1156 1.456 1.389 1.1217 1.1069 1.1068 1.1217 1.3817 1.0925 1.0882 1.1205 1.1051 1.1052 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 16 4 4 10 13 13 14 2 2 2 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 2 2 2 13 13 29 2 2 2 14 14 31 4 4 15 3 3 3 10 10 33 3 3 3 11 11 35 12 12 18 1 1 12 3 3 3 39 39 40 1 1 15 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 10 11 11 14 17 17 5 6 12 6 12 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 16 16 10 33 34 33 34 34 11 35 36 35 36 36 18 37 37 12 38 38 39 40 41 40 41 41 15 42 42 89.7051 117.4569 115.4576 108.7844 110.2002 112.7182 112.7096 110.249 108.9093 111.3325 106.0453 109.229 110.9431 112.9826 111.3872 106.6669 110.401 109.372 105.6845 112.6476 107.3077 111.1974 109.5324 109.7037 106.2117 111.0994 109.5278 109.4166 109.0685 110.2598 107.3899 111.2789 109.4999 108.9623 110.2232 109.178 107.6148 110.7429 109.2306 110.2882 109.2883 110.3037 106.898 109.9856 112.0523 109.9432 108.0784 108.2609 108.4201 110.2286 109.8104 111.6756 108.3605 108.8039 107.8719 123.5142 125.1205 111.3095 110.4816 111.5629 108.704 108.6306 109.3301 108.0783 110.6662 108.6894 111.4357 109.2698 108.686 108.0351 114.4468 123.5868 121.9601 112.9682 117.9001 129.1256 113.4142 109.6723 109.6883 107.9608 107.9558 107.9905 111.5701 119.2308 129.1991 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 18 18 16 16 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 14 14 14 17 17 17 13 13 13 17 17 17 13 13 13 14 14 14 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 4 4 16 16 4 4 15 15 12 12 37 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 16 16 18 18 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 12 38 15 42 5 6 12 5 6 12 13 29 30 13 29 30 14 31 32 14 31 32 10 33 34 10 33 34 11 35 36 11 35 36 39 40 41 39 40 41 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 15 16 15 16 15 16 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 18 37 18 37 1 38 1 38 1 42 1 -0.0254 -179.2086 -0.0878 179.9653 50.4129 166.3752 -70.9817 -179.0999 -63.1376 59.5054 -166.5927 73.1695 -47.4715 59.9043 -60.3335 179.0255 165.9783 46.6667 -72.9496 -59.4889 -178.8006 61.5832 57.2084 -63.7419 177.1758 -175.9211 63.1286 -55.9536 -56.7598 -176.756 64.3014 176.3649 56.3687 -62.5739 -62.706 176.5183 58.0747 62.8167 -57.9589 -176.4025 59.8793 -65.0626 -179.9171 -57.8643 177.1937 62.3392 -177.4828 57.5753 -57.2792 -60.71 178.6613 62.9078 57.9228 -62.7059 -178.4594 176.4129 55.7843 -59.9692 73.1369 -103.9085 -48.8505 134.104 -165.3975 17.5571 57.7353 -62.8218 179.7104 -176.7893 62.6536 -54.8141 -60.9079 178.535 61.0672 -58.1711 179.725 62.2654 61.1734 -60.9305 -178.3901 177.3861 55.2822 -62.1773 -53.6767 66.7346 -176.0611 67.1513 -172.4374 -55.2331 -175.1599 -54.7486 62.4557 54.033 -66.344 176.4084 175.7171 55.3401 -61.9076 -66.2762 173.3467 56.0991 -59.3098 63.3701 -178.9001 63.3042 -174.0159 -56.2861 -179.4551 -56.7753 60.9545 58.3841 178.0321 -64.2924 178.5735 -61.7785 55.897 -64.3879 55.2601 172.9356 -177.6053 3.2965 -0.199 -179.2972 177.4822 -3.4483 0.1261 179.1956 0.179 -179.8807 179.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.2388999999999 AuxInfo=1/0/N:17,9,7,8,15,5,6,13,14,10,11,18,16,12,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s1s12;s3;s1s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.801265 0.000000 6.374299 2.907932 0.000000 4.057587 1.506275 4.359976 0.000000 4.969771 2.509204 5.231528 1.556317 0.000000 4.615359 2.500525 5.223173 1.557757 2.515468 0.000000 6.408339 3.052929 5.575711 2.569600 1.533395 2.944865 0.000000 6.137747 3.044354 5.566085 2.569836 2.944680 1.533379 2.512619 0.000000 6.758275 3.657369 6.270775 3.019260 2.531966 2.531526 1.533655 1.533620 0.000000 5.096774 1.500244 2.484302 2.521026 2.980872 3.871383 3.641962 4.398548 4.680086 0.000000 4.713369 1.500769 2.485198 2.515335 3.874784 2.981699 4.421970 3.664099 4.704159 2.430698 0.000000 2.560821 2.507187 4.835393 1.531341 2.515940 2.518359 3.895432 3.896656 4.374485 3.049585 3.017907 0.000000 6.396121 2.474062 1.500741 3.845937 4.301654 4.955127 4.567582 5.185354 5.535654 1.542657 2.888393 4.499009 0.000000 6.090120 2.475664 1.500806 3.843165 4.970441 4.291056 5.219164 4.575764 5.559277 2.888674 1.542266 4.476898 2.453800 0.000000 2.546202 3.375970 5.305460 2.616589 2.948534 3.855504 4.466126 5.109569 5.278172 3.275206 4.049525 1.453801 4.766743 5.332567 0.000000 1.738012 3.395596 5.391487 2.571916 3.758765 2.923084 5.035054 4.446581 5.214332 4.097378 3.331931 1.363921 5.396408 4.834272 2.340872 0.000000 7.810486 4.279100 1.493744 5.770598 6.548216 6.533511 6.687504 6.671232 7.353914 3.816887 3.817277 6.326357 2.457922 2.457853 6.767230 6.855407 0.000000 1.738553 4.514595 6.111103 3.796417 4.262076 4.829579 5.789327 6.218348 6.497375 4.386163 4.876787 2.358824 5.778023 6.160488 1.359086 2.523238 7.550282 0.000000 5.093657 2.756497 5.068488 2.204041 1.107174 3.493707 2.166394 3.957084 3.485172 2.621888 4.179624 2.798983 3.953170 5.131570 2.713437 4.154902 6.352261 4.046478 0.000000 4.807788 3.453487 6.234396 2.175241 1.107420 2.777722 2.174599 3.348778 2.805040 3.958760 4.678687 2.668846 5.356385 5.914625 2.970329 3.757251 7.594499 4.124101 1.771366 0.000000 4.433056 3.447827 6.227897 2.177711 2.778959 1.107067 3.348373 2.173793 2.803464 4.684177 3.951542 2.673553 5.907994 5.341572 3.895061 2.898764 7.581951 4.724891 3.796083 2.581305 0.000000 4.477588 2.739213 5.049565 2.203744 3.492433 1.107185 3.956297 2.165874 3.484535 4.175408 2.612112 2.801483 5.107375 3.922256 4.249725 2.751677 6.322001 5.031745 4.363281 3.794358 1.773064 0.000000 6.814833 2.727281 4.827501 2.836976 2.169348 3.354056 1.109740 2.786252 2.170966 3.165962 4.073550 4.255687 3.771034 4.569536 4.831689 5.408312 5.800037 6.181371 2.491881 3.087977 4.030633 4.188938 0.000000 7.114990 4.041635 6.420382 3.522552 2.172939 3.950817 1.104850 3.478087 2.179039 4.376268 5.466433 4.683753 5.261733 6.208833 5.007795 5.880102 7.470734 6.314563 2.480290 2.503923 4.175671 5.003497 1.776288 0.000000 6.692240 4.030360 6.405454 3.523266 3.951326 2.173059 3.478162 1.104802 2.179128 5.443404 4.395732 4.686184 6.169290 5.261785 5.975033 4.997088 7.444902 6.982822 5.004609 4.177224 2.503543 2.480606 3.795453 4.328835 0.000000 6.550363 2.715426 4.814381 2.835504 3.352147 2.169055 2.785851 1.109839 2.171396 4.037674 3.200233 4.255115 4.521086 3.787973 5.449870 4.843647 5.779288 6.596671 4.188496 4.029631 3.087135 2.490052 2.599062 3.795637 1.776319 0.000000 6.734037 4.412290 7.177829 3.446190 2.827214 2.826099 2.178496 2.178482 1.106027 5.420136 5.435521 4.550261 6.439162 6.454959 5.386892 5.295603 8.338401 6.508677 3.819352 2.648637 2.646248 3.818854 3.090094 2.501214 2.501871 3.090511 0.000000 7.843867 4.409276 6.754635 4.018319 3.490696 3.490434 2.176963 2.176999 1.105360 5.373353 5.405674 5.435300 6.002632 6.035424 6.324329 6.270900 7.675113 7.570948 4.321812 3.816567 3.814836 4.321283 2.489143 2.520193 2.519906 2.490347 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5.631453 5.711894 6.396883 2.437827 2.822920 4.894693 3.913345 5.086025 4.633306 6.102630 5.971058 0.000000 2.498812 3.891956 6.093391 2.994936 4.231485 2.753894 5.348119 4.250035 5.226145 4.996939 3.706871 2.240693 6.185583 5.194297 3.409802 1.088151 7.476046 3.587462 4.821508 4.113698 2.632974 2.288911 5.776572 6.229628 4.565979 4.708569 5.247641 6.241262 4.896485 5.494344 3.244177 3.490934 6.612757 7.031875 5.461723 5.643416 4.404898 0.000000 8.850090 4.584356 2.177098 6.088294 6.744278 6.652076 6.506273 6.401638 6.988217 4.234886 4.234598 6.934183 2.798984 2.800055 7.329667 7.717293 1.120538 8.318211 6.758398 7.818476 7.744241 6.575647 5.513956 7.273179 7.107115 5.377143 8.061879 7.053720 4.746158 4.894959 4.892315 4.765429 2.650118 3.102112 3.108674 2.644149 7.119626 7.939848 0.000000 8.307491 4.904189 2.118826 6.375785 7.320029 6.987552 7.427585 7.086669 7.905689 4.595568 4.102272 6.866855 3.409098 2.698432 7.182767 7.423891 1.105078 7.923117 7.302481 8.331839 8.052677 6.688950 6.564732 8.293699 7.762801 6.146551 8.904933 8.166365 4.728367 5.498395 4.765353 4.255446 3.790518 3.666900 2.436328 3.116404 7.130319 7.646165 1.800136 0.000000 8.564377 4.903236 2.119092 6.382739 6.997079 7.284522 7.053800 7.337300 7.831574 4.099189 4.599157 6.916356 2.699418 3.409699 6.962925 7.746038 1.105164 7.809062 6.749525 8.067783 8.314152 7.245400 6.106897 7.745981 8.180219 6.439182 8.844746 8.064056 4.231564 4.759970 5.501739 4.756043 3.125972 2.434171 3.668778 3.786285 6.641828 8.171933 1.800148 1.788015 0.000000 2.511931 5.399000 6.803381 4.841656 5.228964 5.987442 6.746197 7.357758 7.616358 5.207399 5.699436 3.441514 6.516240 6.912140 2.234816 3.593096 8.145811 1.088358 4.771380 5.189865 5.936612 6.147970 7.036911 7.192391 8.159952 7.639492 7.689743 8.660180 4.354859 5.360741 6.178750 4.940687 7.371933 6.687613 7.337532 7.751604 2.649167 4.621809 8.956742 8.491172 8.257157 0.000000 0.4451920 0.2958435 0.2185086 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= 226 227 228 229 229 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 63284 LenC2= 11886 LenP2D= 38363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.04D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 229 229 229 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1092.03125037963 -1092.10175898648 -0.070508606852 -1092.41729007143 -0.315531084942 -1092.42215249242 -0.004862420999 -1092.46063037197 -0.038477879546 -1092.46087419654 -0.000243824572 -1092.46093479713 -0.000060600587 -1092.46094466325 -0.000009866122 -1092.46099733820 -0.000052674945 -1092.46099685638 0.000000481814 -1092.46099806910 -0.000001212717 -1092.46099827202 -0.000000202919 -1092.46099833781 -0.000000065793 -1092.46099833961 -0.000000001804 -1092.46099833968 -0.000000000070 -1092.46099833972 -0.000000000034 -1092.46099833975 -0.000000000033 -1092.46099834 17 1.088211933256e+03 -5.671591354895e+03 1.934539266656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02217260e-01 4.53319747e-01 1.86441229e-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 40 41 42 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015808191 -0.041338981 -0.027905666 0.004265840 -0.009628437 0.000141321 0.005707971 0.017200037 0.000069086 -0.008940692 -0.001092189 -0.003180245 0.000792090 -0.000323178 0.002713383 0.000691429 0.000583558 -0.001841810 0.003461853 0.003357993 0.005393622 0.003827075 0.003647415 -0.005556614 0.002091664 0.006510335 0.000105799 0.002596664 0.009303657 0.000648235 0.002265480 0.009717081 -0.000376810 0.005519316 0.016096140 0.023505483 -0.002105997 -0.013314475 -0.000927864 -0.001927249 -0.013052740 0.000825632 0.008991082 0.022317971 0.000017020 0.001370257 0.003027960 -0.005812333 -0.006243922 -0.016761416 -0.000030819 -0.001304198 -0.005411162 0.009520953 -0.003180543 0.001046477 -0.001012193 0.000003313 -0.000368813 -0.001292131 -0.000072520 -0.000392896 0.001310349 -0.003327638 0.000382147 0.000603582 -0.001356279 -0.000150197 -0.001157056 -0.001311185 0.000311376 0.001925919 -0.001309515 0.000486324 -0.001932538 -0.001468791 -0.000357753 0.001163671 -0.002574941 -0.001588187 -0.000066128 0.000651459 0.001528956 0.000052701 0.001245740 -0.000410496 -0.001787109 0.004666311 -0.001177616 -0.004015222 0.005096731 -0.001518446 0.004254075 0.000747338 -0.000428144 0.001879815 0.000095503 0.004077184 -0.002431767 -0.000359245 0.000085746 -0.001815749 -0.000436973 0.000124752 0.001855248 0.000206669 0.004035798 0.002460887 -0.000292984 -0.000422751 0.007053176 -0.001187879 0.000591761 -0.008107867 -0.000276450 0.010951188 0.000012764 0.000767025 -0.000141554 -0.002586173 0.000785238 -0.000160892 0.002599114 -0.002360858 -0.007343532 0.003724260 0.041338981 0.007141676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1092.47134994780 -1092.47146931636 -0.000119368568 -1092.47146914174 0.000000174627 -1092.47146868625 0.000000455484 -1092.47146857624 0.000000110014 -1092.47146910635 -0.000000530114 -1092.47146942607 -0.000000319721 -1092.47146944188 -0.000000015808 -1092.47146944230 -0.000000000419 -1092.47146944254 -0.000000000238 -1092.47146944259 -0.000000000047 -1092.47146944 11 1.087745057940e+03 -5.644008389033e+03 1.921006213095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.110927 -13.983478 -13.982151 -9.941299 -9.923601 -9.919289 -9.911561 -9.910737 -9.909989 -9.908635 -9.907530 -9.905740 -9.903979 -9.889303 -9.887310 -9.883289 -9.883000 -9.880892 -7.712513 -5.734281 -5.729563 -5.724355 -0.851645 -0.818832 -0.795522 -0.740704 -0.689554 -0.684551 -0.664430 -0.655791 -0.645007 -0.627805 -0.572029 -0.570400 -0.542431 -0.534452 -0.504125 -0.496843 -0.487781 -0.475181 -0.450501 -0.435939 -0.409023 -0.407432 -0.405094 -0.401063 -0.387913 -0.381567 -0.370241 -0.369211 -0.361701 -0.355353 -0.345662 -0.337956 -0.327189 -0.325727 -0.324979 -0.323586 -0.319463 -0.311117 -0.302586 -0.297638 -0.289264 -0.286033 -0.284669 -0.268957 -0.261224 -0.249520 -0.217971 -0.205595 -0.159441 -0.156300 -0.043642 0.008727 0.022425 0.056725 0.068953 0.079396 0.092941 0.096571 0.096577 0.104324 0.111605 0.112834 0.125201 0.129414 0.132275 0.134140 0.139832 0.145079 0.150555 0.153826 0.157987 0.161035 0.163104 0.171308 0.175737 0.180025 0.183292 0.189174 0.190714 0.195484 0.197597 0.202067 0.203008 0.216238 0.218565 0.220770 0.226826 0.236551 0.241571 0.249350 0.251110 0.256637 0.266144 0.268832 0.279530 0.282861 0.287327 0.294662 0.304283 0.308626 0.313118 0.315426 0.323367 0.334567 0.340112 0.347045 0.353175 0.361871 0.363558 0.372989 0.380302 0.389538 0.392251 0.402722 0.413820 0.418837 0.430261 0.436952 0.441315 0.453359 0.456750 0.464557 0.473382 0.482802 0.485672 0.500376 0.511474 0.520568 0.528253 0.534535 0.547324 0.558284 0.570057 0.595707 0.599553 0.609876 0.611342 0.647173 0.673111 0.676518 0.700699 0.706368 0.720359 0.774760 0.781988 0.816542 0.835462 0.851785 0.852535 0.870251 0.884653 0.897278 0.908430 0.929950 0.943162 0.944428 0.963134 0.976857 0.987910 1.009759 1.017337 1.030448 1.034531 1.042056 1.050201 1.068739 1.082059 1.101932 1.119616 1.126477 1.132237 1.154567 1.164060 1.165813 1.180563 1.188054 1.206287 1.235416 1.238389 1.252354 1.267331 1.276646 1.294218 1.327118 1.331933 1.383192 1.404281 1.463442 1.490285 1.545897 1.555508 1.624148 5.096038 5.121227 5.223403 7.397357 22.382935 22.508177 22.527768 22.558777 22.590723 22.592131 22.628097 22.642639 22.655442 22.666360 22.693786 22.699457 22.712145 22.720487 22.743406 31.537789 31.594078 191.648578 121.096041 22.048678 22.049438 15.960021 15.955028 15.953956 15.957580 15.957650 15.956808 15.954826 15.956895 15.957627 15.954521 15.956661 15.956566 15.958073 15.958268 15.957734 18.391935 17.454227 17.460124 17.469910 1.639676 1.723148 1.744429 1.411539 1.606773 1.434910 1.481656 1.762344 1.624920 1.571423 1.450331 1.499231 1.425249 1.490430 1.545553 1.273421 1.416192 1.175653 1.196279 1.068267 1.206033 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2.200434 2.082734 2.134864 2.377274 2.287177 2.534796 2.234382 2.379140 2.074969 2.192465 2.294545 1.840980 2.210110 2.492563 2.727188 2.527439 2.551647 2.614521 2.517781 2.796581 2.881691 2.979850 2.851258 2.931413 2.907808 2.862104 2.949349 2.931797 3.042972 2.924617 2.877397 3.003650 2.792952 2.801299 2.759681 2.795576 2.679949 2.663783 2.721978 2.664234 2.697835 2.709422 2.688472 2.718465 2.745464 2.780489 2.631086 2.868684 2.794522 2.971142 2.924024 2.854999 2.809766 2.888335 2.793359 3.165502 2.945172 3.940285 3.006758 4.225792 13.840198 13.896138 13.876283 29.761834 57.405988 57.402626 57.403638 57.413226 57.411830 57.401411 57.413009 57.390087 57.389206 57.405159 57.370107 57.393923 57.390482 57.402410 57.383337 80.073227 80.070180 495.218238 1.087745057940D+03 PT4639.100S 2017-11-20T17:59:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S N N C C C C C C C C C C C C C C C H H H 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H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 40 H 1S 2S 41 H 1S 2S 42 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74105 1.22734 0.97778 1.00774 1.09202 0.84025 1.80491 1.79658 1.79413 0.20985 0.21058 0.21092 0.78218 0.68269 0.65171 0.80079 0.47880 0.41903 1.15939 0.83084 0.81895 0.83110 0.90201 1.20107 0.90277 0.10602 0.39021 0.02972 1.15940 0.83090 0.83458 0.72838 0.90000 1.21002 0.90139 0.05166 0.39458 0.04084 1.17444 0.81378 0.72519 0.59402 0.77193 0.86397 0.89697 -0.12277 -0.06531 -0.00745 1.17429 0.81412 0.72045 0.66769 0.90488 0.87247 0.88113 0.25378 0.09035 0.14845 1.17428 0.81412 0.72019 0.66844 0.90561 0.87118 0.88402 0.23078 0.08866 0.15062 1.17428 0.81422 0.72152 0.63883 0.91770 0.85438 0.88614 0.18203 0.06984 0.13717 1.17428 0.81420 0.72092 0.64112 0.91922 0.85574 0.88370 0.18448 0.07781 0.12534 1.17431 0.81426 0.72359 0.62053 0.90170 0.89534 0.85422 0.19356 0.15642 0.06220 1.17429 0.81411 0.72966 0.64971 0.87108 0.93032 0.84139 0.05997 0.18965 0.11490 1.17430 0.81412 0.73011 0.64681 0.87043 0.91578 0.85590 0.05327 0.18054 0.11475 1.17441 0.81392 0.75129 0.40212 0.80259 0.89832 0.88232 0.12881 -0.17554 -0.25859 1.17434 0.81413 0.73056 0.63799 0.87280 0.90432 0.85113 0.07569 0.20817 0.12743 1.17434 0.81414 0.73107 0.63491 0.87273 0.92034 0.83535 0.07735 0.21781 0.11638 1.17437 0.81407 0.75284 0.48596 0.81348 0.88790 0.92284 0.20060 -0.03512 0.17874 1.17438 0.81403 0.73127 0.85278 0.84182 0.80738 0.95805 0.28980 0.11426 0.24185 1.17430 0.81432 0.73524 0.68102 0.79790 0.92960 0.94801 0.09075 0.21655 0.22747 1.17442 0.81413 0.74670 0.71342 0.82883 0.94583 0.82458 0.27527 0.18544 0.10582 0.51869 0.28229 0.51264 0.26488 0.51291 0.27543 0.51852 0.29318 0.51330 0.26989 0.51479 0.29727 0.51488 0.30038 0.51148 0.26958 0.51397 0.29727 0.51555 0.28636 0.51200 0.27478 0.51880 0.27638 0.51859 0.28577 0.50982 0.27757 0.50873 0.31102 0.51536 0.28111 0.51532 0.27952 0.50903 0.31148 0.51404 0.24099 0.51043 0.22406 0.50874 0.30581 0.51313 0.26459 0.51317 0.26520 0.50853 0.22858 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 S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.271647 -0.172082 -0.051765 0.355229 -0.527630 -0.507905 -0.396113 -0.396791 -0.396138 -0.375088 -0.356002 0.580351 -0.396567 -0.394415 -0.195688 -0.825618 -0.615168 -0.614434 0.199019 0.222480 0.211661 0.188300 0.216803 0.187943 0.184738 0.218937 0.188755 0.198092 0.213222 0.204821 0.195634 0.212610 0.180254 0.203537 0.205152 0.179495 0.244964 0.265515 0.185452 0.222278 0.221630 0.262883 0.00000 2.51889940e-01 4.65586331e-01 1.95400749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6402 1.1834 0.4967 1.4342 -118.0088 -121.6779 -110.9197 -0.1766 -0.2214 -2.9851 -1.1400 -4.8091 5.9491 -0.1766 -0.2214 -2.9851 91.8413 50.7731 18.4472 10.0483 33.7198 4.2615 17.6387 10.5913 23.6133 7.4814 -3626.9738 -2844.4899 -894.0382 -361.2570 -69.9263 -268.5091 -151.3106 -59.8922 -77.4022 -1126.2239 -734.1721 -625.7363 -30.7702 -64.6740 -102.2512 0 -1092.4714694 7.212E-9 2.734E-5 -0.8475621,-3.5754626,4.4230247,-0.13132,-0.1646149,-2.2193197 C01 [X(C15H24N2S1)] 0.2518899 0.4655863 0.1954007 @ 0.000010090 -0.000045801 -0.000064829 0.000104242 0.000008312 0.000023826 0.000002362 -0.000025726 0.000011908 -0.000110103 -0.000042278 -0.000044425 0.000022405 0.000005234 0.000003282 0.000007604 -0.000032133 0.000011183 0.000007894 -0.000008967 0.000033937 0.000010214 0.000016333 -0.000036718 -0.000037477 -0.000000352 -0.000002382 -0.000029127 -0.000033231 -0.000019866 0.000004597 -0.000038083 0.000014570 0.000015328 -0.000022325 0.000054907 -0.000012624 0.000038323 -0.000006075 -0.000036387 0.000029111 -0.000022290 0.000052616 0.000031916 -0.000082205 0.000024346 0.000060877 0.000015676 0.000010506 0.000017757 -0.000002338 0.000009378 0.000021558 0.000114980 0.000000458 0.000010380 0.000029548 0.000012601 -0.000007550 0.000006714 0.000008408 -0.000013618 -0.000013824 -0.000026307 0.000029108 -0.000011601 -0.000010633 0.000007427 -0.000001627 0.000000014 -0.000001151 -0.000011401 -0.000007792 0.000001889 0.000007794 -0.000015201 0.000003548 0.000004575 0.000019270 -0.000001897 0.000002843 0.000001586 0.000009461 -0.000004831 -0.000011910 0.000010044 0.000019810 -0.000021413 0.000010951 0.000015426 0.000010498 0.000001378 -0.000023178 0.000008185 0.000018973 -0.000021747 -0.000003429 -0.000010566 0.000006403 0.000008429 0.000003663 0.000004407 0.000006722 0.000001722 -0.000004600 0.000005800 -0.000011319 -0.000003974 0.000000449 -0.000031490 0.000001361 -0.000031332 -0.000027153 0.000019439 0.000000326 -0.000007920 -0.000002707 0.000003130 0.000006390 -0.000004482 -0.000000704 0.000009665 0.000001931 -0.000013019 0.000007539 -0.000019419 240.2388999999999 AuxInfo=1/0/N:17,9,7,8,15,5,6,13,14,10,11,18,16,12,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s1s12;s3;s1s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210753 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.2388999999999 0 1 AuxInfo=1/0/N:17,9,7,8,15,5,6,13,14,10,11,18,16,12,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s1s12;s3;s1s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19989.inp" -scrdir="/scratch/" chk=000210753-Freq.chk nprocshared=4 mem=3GB #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 000210753 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000525 0.000103 0.044942 0.014786 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.267730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.7856282876 236 540 236 72 72 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 42 42 42 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 0 240.2388999999999 AuxInfo=1/0/N:17,9,7,8,15,5,6,13,14,10,11,18,16,12,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s1s12;s3;s1s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.952265 0.000000 6.731990 2.910917 0.000000 4.170342 1.515486 4.397008 0.000000 5.076857 2.526445 5.243477 1.563870 0.000000 4.729504 2.504973 5.229299 1.562991 2.497966 0.000000 6.537895 3.043360 5.461713 2.592740 1.545646 2.960400 0.000000 6.264330 3.017449 5.440438 2.586256 2.953650 1.544777 2.544608 0.000000 6.913523 3.627717 6.109492 3.048976 2.549647 2.551570 1.546268 1.546152 0.000000 5.442849 1.485118 2.480664 2.564715 2.990142 3.877780 3.510353 4.298379 4.543362 0.000000 4.880533 1.486478 2.483795 2.538299 3.893433 3.045489 4.424908 3.678185 4.705520 2.415971 0.000000 2.665922 2.527677 4.958511 1.545452 2.534972 2.560893 3.932669 3.945698 4.444530 3.194331 3.048432 0.000000 6.752136 2.477822 1.479415 3.877253 4.311922 4.924098 4.415331 5.018380 5.327477 1.539768 2.869221 4.628223 0.000000 6.301440 2.482496 1.479986 3.863356 4.988537 4.302413 5.183105 4.505500 5.476425 2.869966 1.539643 4.527930 2.427162 0.000000 2.636279 3.299385 5.253920 2.644431 3.082172 3.935795 4.579207 5.199514 5.438997 3.317217 3.903434 1.455960 4.787558 5.210175 0.000000 1.797171 3.527068 5.732605 2.605271 3.739421 2.947501 5.054165 4.485649 5.248128 4.381234 3.551234 1.388952 5.690810 5.075239 2.349213 0.000000 8.135058 4.300482 1.473689 5.809772 6.575459 6.534841 6.595713 6.547213 7.193674 3.812390 3.814730 6.431016 2.458537 2.458891 6.695805 7.170821 0.000000 1.793979 4.495973 6.167543 3.844684 4.385404 4.922174 5.909696 6.322678 6.668301 4.527270 4.793111 2.386198 5.903645 6.106410 1.381687 2.532783 7.573075 0.000000 5.155948 2.837973 5.184775 2.219900 1.105266 3.486894 2.191269 3.989465 3.510906 2.731802 4.236197 2.776360 4.101993 5.233296 2.769684 4.117207 6.496791 4.095539 0.000000 4.908820 3.458032 6.266547 2.160593 1.108279 2.693734 2.180301 3.299169 2.794269 4.017965 4.686321 2.701334 5.395978 5.917167 3.243377 3.670392 7.631215 4.359747 1.764142 0.000000 4.563810 3.448533 6.258589 2.168566 2.706639 1.108521 3.313723 2.181792 2.801576 4.701922 4.035646 2.732098 5.886638 5.372359 4.047257 2.892388 7.600283 4.889091 3.711410 2.426973 0.000000 4.554830 2.791770 5.142597 2.217123 3.486560 1.105804 3.990668 2.181973 3.507171 4.248992 2.747862 2.825449 5.154923 4.007886 4.269359 2.784019 6.405807 5.062826 4.377645 3.704357 1.770899 0.000000 6.938447 2.714393 4.664379 2.858487 2.181251 3.387862 1.106850 2.835451 2.175856 2.956483 4.065353 4.274288 3.550165 4.527582 4.854595 5.457951 5.676031 6.227481 2.542190 3.094386 4.017311 4.259563 0.000000 7.228795 4.044450 6.319430 3.542117 2.180578 3.954781 1.107875 3.507686 2.191970 4.261130 5.473724 4.713194 5.131224 6.186995 5.147618 5.869747 7.394590 6.454245 2.490764 2.516622 4.115974 5.023893 1.784794 0.000000 6.809122 4.011442 6.285276 3.537813 3.951904 2.180834 3.507676 1.107799 2.191341 5.355402 4.428584 4.737474 6.002456 5.198220 6.077679 5.024657 7.316388 7.098362 5.024322 4.106682 2.518708 2.483571 3.850290 4.352951 0.000000 6.653711 2.667887 4.626409 2.837604 3.368773 2.172983 2.829442 1.106598 2.176986 3.886222 3.173008 4.272224 4.299684 3.675449 5.457522 4.893985 5.607541 6.625529 4.249194 3.993963 3.090004 2.519448 2.671543 3.848646 1.787098 0.000000 6.906462 4.401613 7.064707 3.486192 2.842084 2.842243 2.180610 2.181255 1.110424 5.336800 5.462829 4.647140 6.281961 6.398533 5.628595 5.314620 8.216208 6.755355 3.822227 2.634177 2.639964 3.822607 3.088287 2.488291 2.492184 3.090207 0.000000 7.995599 4.357076 6.507919 4.040206 3.511326 3.512708 2.191861 2.191956 1.107245 5.173186 5.376867 5.495696 5.704519 5.901286 6.463051 6.308726 7.423566 7.725411 4.357087 3.820257 3.825438 4.349881 2.487217 2.552315 2.548271 2.494382 1.781515 0.000000 4.855336 2.166952 2.739192 2.974549 3.523927 4.403302 4.370314 5.112685 5.426722 1.116031 2.699474 3.036276 2.164006 3.275382 2.778631 4.130523 4.081944 3.797482 3.087162 4.404183 5.119818 4.656045 3.967220 5.064961 6.140691 4.795736 6.108120 6.156186 0.000000 5.858234 2.130285 3.419463 2.748026 2.544469 4.112461 2.945982 4.388893 4.247094 1.102522 3.383210 3.483737 2.156461 3.865581 3.440750 4.817979 4.605806 4.748644 2.033639 3.581227 4.796468 4.726939 2.428479 3.474628 5.493175 4.114147 4.983086 4.840430 1.799632 0.000000 4.917196 2.129717 3.422494 2.703325 4.165894 2.608027 4.622278 3.250432 4.542015 3.381756 1.102419 3.247719 3.861165 2.157576 4.389849 3.419221 4.608025 5.188381 4.742686 4.796454 3.576760 1.982639 4.416933 5.720385 3.775320 2.841429 5.213529 5.210433 3.718709 4.232567 0.000000 4.172130 2.163162 2.762697 2.935566 4.329979 3.646108 5.150013 4.572157 5.556631 2.704314 1.115627 2.857376 3.292918 2.173117 3.465241 3.178045 4.106065 4.107313 4.505550 5.026068 4.472687 3.268447 4.874561 6.145891 5.308324 4.209997 6.208105 6.325512 2.506414 3.720337 1.792995 0.000000 7.475922 2.745048 2.160259 4.085186 4.331024 4.907455 4.036315 4.653020 4.838973 2.175474 3.305367 5.137069 1.121718 2.740150 5.473464 6.227315 2.776651 6.692080 4.266593 5.435914 5.896095 5.229696 3.021658 4.712194 5.596840 3.834068 5.874226 5.019919 3.088052 2.457675 4.107056 4.004823 0.000000 7.291903 3.432252 2.112880 4.711687 4.951006 5.896763 5.085462 6.019553 6.169409 2.173601 3.860255 5.307338 1.106931 3.382091 5.184982 6.424862 2.669864 6.234876 4.515206 6.019342 6.800302 6.179750 4.210722 5.637364 7.034813 5.340520 7.095235 6.518693 2.461744 2.489021 4.900754 4.089251 1.803931 0.000000 6.548348 3.435264 2.113117 4.688287 5.948895 4.980204 6.215069 5.269119 6.391339 3.856436 2.172640 5.149743 3.381590 1.106835 5.842922 5.451946 2.673160 6.557963 6.217494 6.812592 6.014143 4.465749 5.605130 7.244632 5.820120 4.460700 7.272798 6.816610 4.062557 4.900666 2.494951 2.465245 3.755111 4.207248 0.000000 7.052991 2.758831 2.159128 4.081171 5.053387 4.252407 4.920211 4.068016 5.022299 3.316732 2.176051 5.050101 2.743025 1.121662 5.876590 5.642536 2.770655 6.889505 5.432358 5.994068 5.359865 4.033684 4.193305 5.915766 4.674524 3.078415 6.016431 5.264805 3.999213 4.125613 2.454129 3.093995 2.578388 3.755104 1.803314 0.000000 3.687372 3.373392 5.132408 2.938761 2.938711 4.411636 4.329770 5.453090 5.450218 2.967537 4.233790 2.252366 4.413978 5.349731 1.092475 3.381915 6.513207 2.168077 2.256633 3.260619 4.603349 4.909247 4.507535 4.746555 6.432889 5.631452 5.711894 6.396883 2.437826 2.822920 4.894693 3.913346 5.086025 4.633306 6.102630 5.971058 0.000000 2.498812 3.891957 6.093391 2.994937 4.231486 2.753894 5.348119 4.250035 5.226146 4.996939 3.706872 2.240693 6.185584 5.194298 3.409802 1.088151 7.476047 3.587462 4.821508 4.113698 2.632975 2.288912 5.776573 6.229628 4.565979 4.708570 5.247642 6.241263 4.896486 5.494345 3.244178 3.490935 6.612757 7.031876 5.461724 5.643417 4.404898 0.000000 8.850091 4.584357 2.177098 6.088294 6.744279 6.652077 6.506273 6.401638 6.988218 4.234886 4.234598 6.934184 2.798984 2.800056 7.329668 7.717292 1.120538 8.318212 6.758399 7.818476 7.744241 6.575648 5.513957 7.273179 7.107116 5.377144 8.061880 7.053720 4.746159 4.894959 4.892315 4.765430 2.650118 3.102113 3.108675 2.644150 7.119627 7.939849 0.000000 8.307491 4.904190 2.118827 6.375785 7.320029 6.987552 7.427585 7.086670 7.905690 4.595569 4.102272 6.866856 3.409099 2.698433 7.182768 7.423891 1.105079 7.923117 7.302482 8.331839 8.052677 6.688950 6.564733 8.293699 7.762801 6.146552 8.904934 8.166366 4.728368 5.498396 4.765353 4.255447 3.790518 3.666900 2.436329 3.116404 7.130319 7.646166 1.800137 0.000000 8.564378 4.903237 2.119092 6.382739 6.997079 7.284522 7.053800 7.337300 7.831575 4.099189 4.599157 6.916357 2.699418 3.409699 6.962926 7.746037 1.105164 7.809062 6.749526 8.067783 8.314152 7.245400 6.106898 7.745981 8.180219 6.439182 8.844746 8.064056 4.231565 4.759970 5.501739 4.756043 3.125973 2.434172 3.668778 3.786286 6.641828 8.171933 1.800148 1.788015 0.000000 2.511932 5.399001 6.803380 4.841656 5.228964 5.987441 6.746197 7.357758 7.616359 5.207399 5.699436 3.441514 6.516241 6.912140 2.234816 3.593096 8.145812 1.088359 4.771380 5.189866 5.936612 6.147971 7.036911 7.192391 8.159952 7.639492 7.689743 8.660181 4.354859 5.360741 6.178751 4.940688 7.371933 6.687613 7.337532 7.751604 2.649167 4.621809 8.956742 8.491173 8.257158 0.000000 C15H24N2S 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 0 240.2388999999999 AuxInfo=1/0/N:17,9,7,8,15,5,6,13,14,10,11,18,16,12,4,3,2,1/E:(3,4)(6,7)(8,9)(10,11)/CRV:5.3,12.3,13.3,14.3/rA:42SNNCCCCCCCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s4;s3s10;s3s11;s12;s1s12;s3;s1s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4451920 0.2958435 0.2185086 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= 12880 NPrTT= 63284 LenC2= 11886 LenP2D= 38363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.04D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1092.04936641242 -1092.09562978972 -0.046263377308 -1092.41404309113 -0.318413301408 -1092.41765211904 -0.003609027905 -1092.47059679374 -0.052944674706 -1092.47113962525 -0.000542831504 -1092.47123624687 -0.000096621625 -1092.47127012649 -0.000033879617 -1092.47127400862 -0.000003882133 -1092.47150419474 -0.000230186113 -1092.47150515741 -0.000000962672 -1092.47150502648 0.000000130923 -1092.47150526520 -0.000000238719 -1092.47150527253 -0.000000007325 -1092.47150527442 -0.000000001892 -1092.47150527455 -0.000000000134 -1092.47150527453 0.000000000028 -1092.47150527 17 1.087744898698e+03 -5.644008462840e+03 1.921006430580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 402653184 MDV= 11401674 LenX= 11401674 LenY= 11345537 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730668. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.45D+02 7.14D+00. AX will form 68 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 5.74D+01 1.94D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.13D-01 8.10D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.42D-04 3.36D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 79 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.20D-08 1.52D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 4 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.09D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.20D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.317 16.790 179.366 6.579 -4.207 168.094 324.053 49.143 290.319 28.545 -11.993 329.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3988.900S 2017-11-20T18:18:40.000+01:00 -88.11092 -13.98345 -13.98216 -9.94130 -9.92361 -9.91929 -9.91156 -9.91074 -9.90998 -9.90863 -9.90753 -9.90574 -9.90399 -9.88930 -9.88732 -9.88329 -9.88300 -9.88089 -7.71251 -5.73428 -5.72956 -5.72435 -0.85164 -0.81883 -0.79552 -0.74071 -0.68955 -0.68455 -0.66443 -0.65579 -0.64500 -0.62780 -0.57203 -0.57040 -0.54243 -0.53445 -0.50413 -0.49684 -0.48778 -0.47518 -0.45050 -0.43595 -0.40902 -0.40743 -0.40509 -0.40106 -0.38791 -0.38157 -0.37024 -0.36921 -0.36170 -0.35535 -0.34566 -0.33795 -0.32719 -0.32572 -0.32498 -0.32358 -0.31946 -0.31111 -0.30258 -0.29764 -0.28926 -0.28603 -0.28467 -0.26896 -0.26122 -0.24952 -0.21798 -0.20560 -0.15943 -0.15629 -0.04364 0.00872 0.02242 0.05671 0.06895 0.07939 0.09295 0.09657 0.09657 0.10431 0.11160 0.11284 0.12520 0.12941 0.13228 0.13414 0.13983 0.14508 0.15056 0.15381 0.15799 0.16103 0.16310 0.17131 0.17573 0.18002 0.18329 0.18919 0.19072 0.19549 0.19759 0.20206 0.20300 0.21624 0.21856 0.22077 0.22682 0.23655 0.24157 0.24935 0.25110 0.25663 0.26614 0.26882 0.27951 0.28287 0.28734 0.29465 0.30428 0.30860 0.31311 0.31544 0.32339 0.33456 0.34010 0.34706 0.35318 0.36188 0.36357 0.37297 0.38031 0.38955 0.39224 0.40275 0.41382 0.41885 0.43026 0.43697 0.44131 0.45335 0.45675 0.46455 0.47337 0.48278 0.48567 0.50036 0.51147 0.52056 0.52827 0.53450 0.54732 0.55826 0.57005 0.59568 0.59954 0.60987 0.61132 0.64718 0.67307 0.67651 0.70070 0.70638 0.72037 0.77476 0.78198 0.81655 0.83546 0.85180 0.85256 0.87022 0.88465 0.89726 0.90844 0.92996 0.94316 0.94443 0.96313 0.97686 0.98790 1.00975 1.01734 1.03044 1.03455 1.04206 1.05020 1.06872 1.08206 1.10193 1.11961 1.12647 1.13224 1.15457 1.16407 1.16581 1.18057 1.18804 1.20629 1.23542 1.23839 1.25236 1.26735 1.27665 1.29422 1.32712 1.33196 1.38318 1.40427 1.46344 1.49028 1.54591 1.55549 1.62418 5.09604 5.12124 5.22342 7.39736 22.38293 22.50817 22.52777 22.55878 22.59073 22.59213 22.62810 22.64264 22.65545 22.66636 22.69379 22.69946 22.71214 22.72049 22.74341 31.53778 31.59410 191.64858 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 S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.271552 -0.171971 -0.051736 0.355350 -0.527835 -0.507887 -0.396242 -0.397070 -0.395696 -0.375270 -0.355994 0.580105 -0.396684 -0.394493 -0.195794 -0.825300 -0.615162 -0.614305 0.199017 0.222519 0.211704 0.188351 0.216861 0.187978 0.184766 0.218981 0.188647 0.198025 0.213270 0.204833 0.195651 0.212640 0.180301 0.203580 0.205133 0.179537 0.244976 0.265438 0.185446 0.222272 0.221634 0.262873 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 S N N C C C C C C C C C C C C C C C 0.271552 -0.171971 -0.051736 0.355350 -0.106299 -0.107833 0.008597 0.006677 -0.009024 0.042832 0.052297 0.580105 -0.012804 -0.009823 0.049182 -0.559862 0.014190 -0.351432 0.00000 4.49956716e-01 3.02815251e-01 1.55122130e-01 2.02317224e+02 1.67902423e+01 1.79365828e+02 6.57943878e+00 -4.20719047e+00 1.68094433e+02 -4.3605 0.0008 0.0013 0.0017 8.6617 17.5227 29.3862 42.9298 65.7371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0197 42.8802 65.7289 80.5287 125.8418 140.5352 146.1560 207.0079 219.2060 234.1546 250.3897 271.6212 283.6491 292.6296 314.9847 342.4262 355.7162 369.9025 407.9920 422.5899 437.7690 479.7097 489.5640 498.3661 503.1161 573.8024 601.4462 645.3952 671.5064 686.0908 722.4123 758.9448 763.6742 778.0422 781.1712 808.2272 832.1089 854.2946 863.7953 878.6214 883.9945 907.4474 923.6956 934.9063 939.1858 967.7118 1010.6297 1016.8909 1049.8626 1054.1200 1061.5881 1075.4148 1079.0379 1092.1120 1098.4459 1101.4300 1130.1382 1131.2764 1149.2780 1151.6343 1155.1125 1158.9533 1187.8897 1196.1545 1218.6696 1241.3830 1256.5065 1267.4743 1272.3498 1284.9228 1288.4793 1310.3928 1318.9683 1336.9989 1338.3096 1343.0548 1347.2891 1350.8522 1353.1083 1363.8379 1371.6414 1374.5616 1428.6420 1443.8934 1450.9645 1454.5436 1456.4632 1459.3624 1460.7024 1465.8808 1469.0455 1471.9766 1475.6360 1480.4301 1488.8315 1530.4661 2835.7474 2839.7917 2858.8304 2894.9349 2905.3006 2960.2698 2979.2972 2981.1587 2985.4853 2990.3505 3015.2818 3018.6469 3022.9783 3025.2505 3032.7991 3038.9236 3044.1594 3052.8474 3065.7157 3068.6383 3073.6867 3176.3633 3230.9152 3236.0727 4.5683 3.3897 3.4419 3.9162 3.3449 4.0716 2.6135 3.0124 1.6029 1.5664 5.0900 2.1188 5.1883 1.8314 2.6474 2.2508 2.6129 2.2928 2.1541 2.9865 3.7693 3.0438 2.9978 1.7832 2.6256 2.7159 6.6403 2.6235 2.1138 1.3985 4.6035 3.2298 1.8281 1.5311 2.1234 4.1910 4.0446 1.5380 2.0781 1.4185 2.0543 2.0178 2.0098 2.6482 1.6909 2.6622 2.5088 2.5060 1.6005 1.7532 1.7258 1.5042 1.7763 1.6811 1.5319 1.1747 1.8448 2.8599 2.6863 2.3405 1.9658 1.7862 1.5218 1.1153 1.6185 2.3283 1.3178 1.3217 1.2696 1.4881 1.6290 1.3216 1.3838 1.3047 1.3997 1.4777 1.4393 1.6230 1.5274 1.8803 1.4454 1.3661 1.1756 7.3454 1.0920 1.0786 1.0825 1.0820 1.0667 1.0903 1.0885 1.0862 1.1036 1.0544 1.0864 5.9562 1.0705 1.0644 1.0619 1.0697 1.0692 1.0627 1.0601 1.0612 1.0630 1.0648 1.0723 1.0877 1.0900 1.0964 1.0978 1.0988 1.1013 1.1017 1.0874 1.0891 1.1009 1.0911 1.0944 1.1003 0.0023 0.0037 0.0088 0.0150 0.0312 0.0474 0.0329 0.0761 0.0454 0.0506 0.1880 0.0921 0.2459 0.0924 0.1548 0.1555 0.1948 0.1848 0.2113 0.3142 0.4256 0.4127 0.4233 0.2609 0.3916 0.5268 1.4152 0.6438 0.5616 0.3879 1.4155 1.0961 0.6282 0.5461 0.7634 1.6130 1.6500 0.6614 0.9135 0.6452 0.9459 0.9790 1.0103 1.3638 0.8787 1.4688 1.5098 1.5268 1.0394 1.1478 1.1459 1.0249 1.2186 1.1813 1.0890 0.8396 1.3883 2.1565 2.0905 1.8289 1.5454 1.4136 1.2652 0.9402 1.4162 2.1140 1.2259 1.2510 1.2109 1.4475 1.5934 1.3371 1.4184 1.3742 1.4770 1.5705 1.5393 1.7450 1.6476 2.0607 1.6022 1.5207 1.4136 9.0227 1.3545 1.3445 1.3530 1.3577 1.3410 1.3804 1.3841 1.3866 1.4158 1.3615 1.4188 8.2199 5.0720 5.0574 5.1133 5.2818 5.3174 5.4871 5.5440 5.5569 5.5824 5.6101 5.7441 5.8397 5.8687 5.9119 5.9490 5.9789 6.0129 6.0496 6.0216 6.0423 6.1278 6.4859 6.7312 6.7888 0.0128 0.1015 0.2839 0.2485 1.1522 0.1363 0.1227 1.8774 0.2099 0.0701 2.1900 0.6020 0.4839 1.7091 0.6186 19.4278 0.1533 0.2515 0.9747 0.0336 0.4514 2.9264 2.2452 1.9719 0.5476 3.1443 4.5639 15.6258 33.3089 0.4818 9.7690 13.9609 46.2327 3.5621 28.6966 35.6306 1.7560 0.1348 1.8945 0.2171 3.4601 2.2704 1.2072 5.8241 6.8132 52.7620 32.4219 2.1840 2.3159 1.2940 0.2830 4.0918 2.3425 18.2470 1.1255 9.6689 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