Gaussian 09 GINC-KIMIK2019 CBGUSER 000214019 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 290.2527999999998 0 1 AuxInfo=1/0/N:9,23,24,21,22,19,20,15,16,17,18,4,5,6,7,13,14,8,2,3,11,12,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,23.3/rA:47NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s8;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7862.inp" -scrdir="/scratch/" chk=000214019.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 000214019 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 2 3 9 4 6 25 5 7 26 5 27 28 29 30 8 31 32 8 33 34 10 35 36 37 11 12 13 15 14 16 17 19 18 20 21 38 22 39 18 40 41 23 42 24 43 23 44 24 45 46 47 1.5071 1.5071 1.4889 1.5576 1.5467 1.1088 1.5576 1.5467 1.1088 1.5426 1.1011 1.0997 1.0997 1.1011 1.5091 1.1119 1.1077 1.5091 1.1077 1.1119 1.3489 1.1019 1.1019 1.0996 1.4796 1.4796 1.4112 1.4048 1.4112 1.4048 1.4686 1.4076 1.4686 1.4076 1.3946 1.0889 1.3946 1.0889 1.3425 1.0949 1.0949 1.3944 1.0889 1.3944 1.0889 1.4001 1.0882 1.4001 1.0882 1.088 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 A91 A92 A93 2 2 3 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 27 3 3 3 4 4 29 2 2 2 8 8 31 3 3 3 8 8 33 6 6 7 1 1 1 35 35 36 8 8 11 10 10 13 10 10 14 11 11 17 12 12 18 11 11 21 12 12 22 13 13 18 14 14 17 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 1 1 1 2 2 2 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 9 9 4 6 25 6 25 25 5 7 26 7 26 26 5 27 28 27 28 28 4 29 30 29 30 30 8 31 32 31 32 32 8 33 34 33 34 34 7 10 10 35 36 37 36 37 37 11 12 12 13 15 15 14 16 16 17 19 19 18 20 20 21 38 38 22 39 39 18 40 40 17 41 41 23 42 42 24 43 43 23 44 44 24 45 45 21 46 46 22 47 47 101.1224 113.1704 113.17 106.0765 105.6415 111.6803 110.807 112.1164 110.2636 106.0767 105.6414 111.6806 110.8069 112.1163 110.2636 104.6005 111.491 111.0383 111.5281 111.5757 106.7043 104.6007 111.0381 111.4909 111.5758 111.5278 106.7046 112.4026 108.8929 109.3759 108.2824 111.4617 106.199 112.4026 109.3751 108.8919 111.4617 108.2844 106.1989 116.0755 121.9536 121.9567 108.7413 108.7414 115.1537 107.101 108.4081 108.4082 123.7769 123.7728 112.4366 120.1649 119.9932 119.8372 120.1641 119.9937 119.8375 122.0706 119.1257 118.8026 122.0712 119.1253 118.8024 120.3814 119.4246 120.1927 120.3814 119.4233 120.1939 126.171 114.2472 119.5675 126.1715 114.2469 119.5673 120.6158 119.6434 119.7369 120.6159 119.6436 119.7366 119.9843 120.0361 119.9795 119.9842 120.0361 119.9796 120.0478 119.9983 119.9536 120.0479 119.9983 119.9535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 3 3 3 9 9 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 6 6 6 25 25 25 1 1 1 4 4 4 25 25 25 1 1 1 7 7 7 26 26 26 1 1 1 5 5 5 26 26 26 2 2 2 27 27 27 28 28 28 2 2 31 31 32 32 3 3 33 33 34 34 6 6 7 7 8 8 12 12 8 8 11 11 10 10 15 15 10 10 13 13 10 10 16 16 10 10 14 14 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 11 11 38 38 12 12 39 39 13 13 40 40 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 6 25 4 6 25 5 7 26 5 7 26 35 36 37 35 36 37 5 27 28 5 27 28 5 27 28 8 31 32 8 31 32 8 31 32 4 29 30 4 29 30 4 29 30 8 33 34 8 33 34 8 33 34 3 29 30 3 29 30 3 29 30 7 10 7 10 7 10 6 10 6 10 6 10 11 12 11 12 13 15 13 15 14 16 14 16 17 19 17 19 21 38 21 38 18 20 18 20 22 39 22 39 18 40 18 40 23 42 23 42 17 41 17 41 24 43 24 43 23 44 23 44 24 45 24 45 14 41 14 41 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 47 40.2409 -77.4424 162.667 -81.1126 161.2041 41.3134 -40.2407 77.4425 -162.6668 81.1132 -161.2036 -41.3129 -64.7042 178.9989 57.1472 -178.9978 64.7053 -57.1464 -25.0921 -145.7626 95.3943 89.0927 -31.5778 -150.421 -147.2407 92.0888 -26.7544 56.3929 -63.5878 -179.2409 -58.0653 -178.046 66.3009 177.2109 57.2302 -58.4229 25.0914 -95.3951 145.7616 -89.0932 150.4202 31.5769 147.2404 26.7538 -92.0895 -56.3933 179.2412 63.5892 58.0649 -66.3005 178.0475 -177.2115 58.4231 -57.229 0.0004 120.1282 -120.6453 120.6463 -119.226 0.0006 -120.1274 0.0004 119.2269 -35.4752 145.8709 84.8588 -93.7951 -158.6808 22.6653 35.4754 -145.8708 158.6797 -22.6664 -84.8588 93.7951 -179.9931 -1.4404 1.432 179.9846 113.1787 -67.6096 -65.5196 113.692 -113.1801 67.6065 65.5183 -113.6951 -0.1158 -179.729 -179.3287 1.0581 -179.795 -0.2109 -0.5808 179.0034 0.1173 179.7291 179.3319 -1.0563 179.7952 0.2107 0.5792 -179.0053 38.9741 -142.416 -141.4116 37.1984 -0.9019 179.8214 179.4722 0.1955 -38.974 142.415 141.4129 -37.198 0.901 -179.8226 -179.4744 -0.1979 -0.0723 179.8341 -179.6532 0.2532 0.0726 -179.8336 179.6538 -0.2524 -0.0007 178.5431 -178.5434 0.0004 0.2573 -179.5287 179.5332 -0.2528 -0.2575 179.5284 -179.5333 0.2526 0.2364 -179.9775 -179.67 0.116 -0.2358 179.9782 179.6705 -0.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 16333 LenP2D= 52078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.62D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00378 0.00516 0.01041 0.01068 0.01225 0.01424 0.01612 0.01624 0.01660 0.01744 0.01836 0.01845 0.02060 0.02063 0.02072 0.02074 0.02093 0.02094 0.02096 0.02115 0.02117 0.02121 0.02122 0.02138 0.02138 0.02152 0.02332 0.02386 0.02978 0.03353 0.03545 0.03560 0.03854 0.04315 0.04687 0.04925 0.05174 0.05332 0.05523 0.05630 0.05697 0.06037 0.06718 0.06817 0.06829 0.06894 0.07410 0.08028 0.08282 0.08845 0.09063 0.09461 0.09696 0.10184 0.11267 0.15383 0.15699 0.15876 0.15964 0.15988 0.15995 0.15998 0.15998 0.15999 0.16000 0.16000 0.16003 0.16024 0.16033 0.16974 0.18875 0.19763 0.20097 0.21998 0.21999 0.22413 0.22586 0.23506 0.24194 0.24567 0.24628 0.24929 0.25066 0.25470 0.26181 0.26646 0.27208 0.27672 0.28376 0.30761 0.30831 0.32374 0.32397 0.32691 0.32730 0.32746 0.32857 0.32897 0.33162 0.33466 0.33475 0.33527 0.33560 0.33599 0.33710 0.33712 0.33732 0.34230 0.34255 0.34257 0.34882 0.34940 0.34944 0.34949 0.35017 0.35021 0.35036 0.35039 0.35844 0.39179 0.40774 0.41216 0.41265 0.43245 0.44164 0.44975 0.45464 0.45707 0.45824 0.46304 0.46669 0.47808 0.54532 0.57432 RFO step: Lambda=-2.11770655D-07. 1 2 0.00087275 0.00000058 0.00000114 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A86 A87 A88 A89 A90 A91 A92 A93 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2.08783 2.11021 2.83392 2.83434 2.70982 2.68301 2.70974 2.68313 2.77672 2.69659 2.77692 2.69637 2.66579 2.07076 2.66584 2.07082 2.59778 2.07786 2.07792 2.65895 2.07306 2.65895 2.07299 2.67558 2.07042 2.67559 2.07043 2.07026 2.07029 1.76111 1.98410 1.98448 1.84016 1.88069 1.91869 1.94094 1.97084 1.90945 1.83970 1.88135 1.91834 1.94231 1.97037 1.90876 1.81023 1.94210 1.93492 1.95308 1.94381 1.88047 1.80971 1.93408 1.94397 1.94348 1.95370 1.87970 1.93951 1.86870 1.91753 1.91589 1.94027 1.87960 1.93959 1.91765 1.86850 1.94083 1.91589 1.87900 1.98037 2.14985 2.15078 1.90419 1.90388 2.00336 1.88159 1.88348 1.88374 2.13576 2.13607 2.01101 2.11365 2.09506 2.07396 2.11223 2.09654 2.07382 2.15728 2.07224 2.05365 2.15773 2.07245 2.05297 2.12283 2.06670 2.09362 2.12273 2.06688 2.09353 2.23719 2.00567 2.03391 2.23711 2.00564 2.03379 2.12241 2.07087 2.08963 2.12235 2.07072 2.08984 2.08766 2.09532 2.10011 2.08777 2.09515 2.10017 2.08547 2.09709 2.10061 2.08540 2.09727 2.10050 0.76583 -1.30842 2.89510 -1.36534 2.84359 0.76393 -0.76816 1.30777 -2.89639 1.36275 -2.84451 -0.76549 -1.12156 3.11027 0.99431 -3.12373 1.10810 -1.00787 -0.46924 -2.57188 1.61880 1.56439 -0.53825 -2.63076 -2.56447 1.61607 -0.47644 1.04362 -1.04848 -3.08491 -0.96502 -3.05712 1.18964 3.12916 1.03705 -0.99937 0.47510 -1.61183 2.57913 -1.55973 2.63653 0.54431 2.56933 0.48241 -1.60982 -1.04202 3.08565 1.04999 0.96718 -1.18834 3.05919 -3.12713 1.00054 -1.03512 -0.00338 2.07710 -2.10082 2.09181 -2.11089 -0.00563 -2.08534 -0.00485 2.10040 -0.73616 2.33648 1.32766 -1.88290 -2.87775 0.19488 0.73526 -2.33734 2.87746 -0.19513 -1.32835 1.88225 -3.12182 0.04933 -0.05586 3.11529 2.06601 -1.04062 -1.10317 2.07338 -2.06261 1.04149 1.10658 -2.07250 0.10720 -3.04161 -3.06894 0.06543 3.07243 -0.05982 -0.03500 3.11594 -0.11253 3.03802 3.06607 -0.06656 -3.06839 0.06267 0.03654 -3.11559 0.50838 -2.75998 -2.62606 0.38877 -0.05328 3.11378 3.08152 -0.03460 -0.50872 2.76197 2.62401 -0.38849 0.05319 -3.11356 -3.07998 0.03646 -0.01022 -3.13751 3.12189 -0.00541 0.00951 3.13634 -3.12140 0.00544 0.00237 3.01310 -3.01071 0.00002 0.00830 -3.12651 3.12415 -0.01066 -0.00736 3.12785 -3.12352 0.01169 0.02384 -3.12455 -3.13209 0.00270 -0.02438 3.12361 3.13202 -0.00318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.004378 0.000873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.702032e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 2 3 9 4 6 25 5 7 26 5 27 28 29 30 8 31 32 8 33 34 10 35 36 37 11 12 13 15 14 16 17 19 18 20 21 38 22 39 18 40 41 23 42 24 43 23 44 24 45 46 47 1.4988 1.4985 1.4817 1.5726 1.5545 1.1045 1.5724 1.5546 1.1045 1.5661 1.1038 1.1048 1.1048 1.1038 1.5269 1.1088 1.1035 1.5273 1.1036 1.1088 1.3762 1.1048 1.1048 1.1166 1.4996 1.4998 1.434 1.4198 1.4339 1.4199 1.4693 1.427 1.4694 1.4269 1.4107 1.0958 1.4107 1.0958 1.3747 1.0996 1.0996 1.407 1.097 1.407 1.097 1.4158 1.0956 1.4158 1.0956 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 A86 A87 A88 A89 A90 A91 A92 A93 2 2 3 1 1 1 4 4 6 1 1 1 5 5 7 2 2 2 5 5 27 3 3 3 4 4 29 2 2 2 8 8 31 3 3 3 8 8 33 6 6 7 1 1 1 35 35 36 8 8 11 10 10 13 10 10 14 11 11 17 12 12 18 11 11 21 12 12 22 13 13 18 14 14 17 13 13 23 14 14 24 15 15 23 16 16 24 19 19 21 20 20 22 1 1 1 2 2 2 2 2 2 3 3 3 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 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 9 9 4 6 25 6 25 25 5 7 26 7 26 26 5 27 28 27 28 28 4 29 30 29 30 30 8 31 32 31 32 32 8 33 34 33 34 34 7 10 10 35 36 37 36 37 37 11 12 12 13 15 15 14 16 16 17 19 19 18 20 20 21 38 38 22 39 39 18 40 40 17 41 41 23 42 42 24 43 43 23 44 44 24 45 45 21 46 46 22 47 47 100.9002 113.6894 113.7121 105.441 107.7535 109.9411 111.2053 112.9044 109.4096 105.4212 107.7885 109.9187 111.277 112.877 109.3755 103.7176 111.2838 110.8538 111.9052 111.371 107.7418 103.6867 110.8191 111.3826 111.3591 111.9336 107.6948 111.1452 107.0866 109.8558 109.7542 111.1817 107.671 111.1413 109.8699 107.0735 111.2165 109.7536 107.6371 113.4644 123.1812 123.2305 109.1004 109.0823 114.7927 107.8002 107.9158 107.9315 122.3596 122.3832 115.2399 121.1133 120.0298 118.8272 121.0304 120.1178 118.818 123.6117 118.7258 117.6612 123.639 118.7374 117.6216 121.6322 118.419 119.9468 121.6279 118.4285 119.941 128.1927 114.913 116.5276 128.1899 114.9086 116.5219 121.6099 118.648 119.7262 121.6075 118.6398 119.7371 119.6137 120.0493 120.332 119.6198 120.0387 120.3361 119.4864 120.1537 120.3587 119.4815 120.1638 120.3537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 3 3 3 9 9 9 2 2 2 9 9 9 2 2 2 3 3 3 1 1 1 6 6 6 25 25 25 1 1 1 4 4 4 25 25 25 1 1 1 7 7 7 26 26 26 1 1 1 5 5 5 26 26 26 2 2 2 27 27 27 28 28 28 2 2 31 31 32 32 3 3 33 33 34 34 6 6 7 7 8 8 12 12 8 8 11 11 10 10 15 15 10 10 13 13 10 10 16 16 10 10 14 14 11 11 19 19 11 11 17 17 12 12 20 20 12 12 18 18 11 11 38 38 12 12 39 39 13 13 40 40 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 6 25 4 6 25 5 7 26 5 7 26 35 36 37 35 36 37 5 27 28 5 27 28 5 27 28 8 31 32 8 31 32 8 31 32 4 29 30 4 29 30 4 29 30 8 33 34 8 33 34 8 33 34 3 29 30 3 29 30 3 29 30 7 10 7 10 7 10 6 10 6 10 6 10 11 12 11 12 13 15 13 15 14 16 14 16 17 19 17 19 21 38 21 38 18 20 18 20 22 39 22 39 18 40 18 40 23 42 23 42 17 41 17 41 24 43 24 43 23 44 23 44 24 45 24 45 14 41 14 41 21 46 21 46 22 47 22 47 19 46 19 46 20 47 20 43.873 -74.9729 165.8604 -78.2477 162.9064 43.7397 -43.9886 74.9474 -165.919 78.1162 -162.9478 -43.8142 -64.2679 178.2086 56.9669 -178.9918 63.4846 -57.7571 -26.9016 -147.3809 92.7277 89.6166 -30.8628 -150.7541 -146.9554 92.5653 -27.326 59.7697 -60.0986 -176.7554 -55.3229 -175.1912 68.152 179.2745 59.4062 -57.2506 27.1911 -92.3892 147.7364 -89.3933 151.0264 31.152 147.1892 27.609 -92.2655 -59.6971 176.7765 60.16 55.4304 -68.096 175.2875 -179.1762 57.2974 -59.3191 -0.1665 119.0441 -120.3382 119.8914 -120.898 -0.2804 -119.4422 -0.2316 120.3861 -42.1272 133.9405 76.1427 -107.7896 -164.8407 11.227 42.083 -133.9825 164.8364 -11.2291 -76.1678 107.7667 -178.8139 2.773 -3.1268 178.46 118.2969 -59.7012 -63.1846 118.8173 -118.1057 59.7556 63.3762 -118.7625 6.1866 -174.2421 -175.7916 3.7796 176.0169 -3.4619 -2.0268 178.4944 -6.489 174.0384 175.6224 -3.8501 -175.7858 3.6248 2.1225 -178.4669 29.0603 -158.2022 -150.5151 22.2223 -3.066 178.3907 176.5308 -2.0125 -29.076 158.3125 150.402 -22.2094 3.0618 -178.3786 -176.4426 2.117 -0.5914 -179.7758 178.8796 -0.3048 0.5469 179.7041 -178.855 0.3022 0.1313 172.6413 -172.5063 0.0037 0.461 -179.1526 178.989 -0.6246 -0.4044 179.2287 -178.9485 0.6846 1.3898 -178.9974 -179.4282 0.1846 -1.422 178.9455 179.4233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.81397 0.75179 0.55042 0.83516 0.87595 0.91818 0.20236 0.11717 0.19061 1.17435 0.81397 0.75179 0.55035 0.82567 0.88361 0.91999 0.21254 0.11099 0.18660 1.17438 0.81411 0.75453 0.51714 0.82747 0.88694 0.91008 0.11606 0.13559 0.11548 1.17438 0.81411 0.75453 0.51713 0.81791 0.89391 0.91268 0.13228 0.11656 0.11828 1.17437 0.81412 0.75351 0.52609 0.83768 0.89055 0.89767 0.18374 0.17095 0.00138 1.17437 0.81412 0.75350 0.52609 0.82685 0.89946 0.89959 0.18792 0.16960 -0.00142 0.51800 0.25629 0.51800 0.25636 0.51537 0.25870 0.51924 0.24623 0.51924 0.24621 0.51537 0.25868 0.50912 0.26657 0.51214 0.25939 0.51214 0.25939 0.50912 0.26654 0.51464 0.25695 0.51464 0.25695 0.51863 0.27990 0.51932 0.22805 0.51932 0.22810 0.51722 0.26448 0.51722 0.26448 0.52003 0.23090 0.52003 0.23088 0.51990 0.24807 0.51990 0.24807 0.51995 0.24923 0.51995 0.24922 -0.7223 0.0102 1.0072 1.2394 -137.0945 -131.3880 -134.1527 0.2099 0.2836 0.0275 -2.8828 2.8237 0.0591 0.2099 0.2836 0.0275 -2.7088 -1.9020 -9.3226 45.6353 3.7912 29.1529 28.9108 -0.6787 -17.6345 -1.4529 -5500.6723 -3187.1403 -1208.2426 55.4128 126.2983 24.6672 -20.6849 150.6130 -19.0342 -1311.2620 -1158.0498 -695.3575 -4.5094 35.7625 15.5154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2527999999998 AuxInfo=1/0/N:9,23,24,21,22,19,20,15,16,17,18,4,5,6,7,13,14,8,2,3,11,12,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,23.3/rA:47NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s8;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498767 0.000000 1.498510 2.311111 0.000000 2.444225 1.572550 2.467933 0.000000 2.443599 2.468558 1.572421 1.566143 0.000000 2.466529 1.554539 2.884035 2.580305 3.266036 0.000000 2.466923 2.884277 1.554599 3.263890 2.581353 2.553608 0.000000 2.929871 2.541726 2.542041 2.992098 2.994766 1.526868 1.527264 0.000000 1.481712 2.495248 2.495356 3.100786 3.098999 3.803723 3.804306 4.389166 0.000000 4.280274 3.717100 3.718019 3.843881 3.847413 2.554484 2.555429 1.376229 5.716304 0.000000 5.233167 4.943363 4.311894 4.859542 4.436408 3.944827 3.016635 2.520326 6.626850 1.499606 0.000000 5.231938 4.308805 4.942638 4.428854 4.859576 3.015783 3.945903 2.520793 6.624799 1.499810 2.533050 0.000000 6.140372 5.754485 5.073159 5.291000 4.798443 4.951325 4.044422 3.615987 7.431236 2.554884 1.433969 3.184342 0.000000 6.135801 5.067622 5.749415 4.786882 5.285966 4.043027 4.948516 3.614279 7.425346 2.553992 3.184544 1.433937 3.191593 0.000000 5.638490 5.663670 4.691033 5.813390 5.196086 4.638063 3.222037 3.178666 7.023161 2.528989 1.419818 3.616597 2.456730 4.470067 0.000000 5.638679 4.687423 5.665080 5.187781 5.813818 3.220952 4.642813 3.181180 7.021955 2.530334 3.617169 1.419872 4.469297 2.456632 4.368602 0.000000 6.426826 5.762323 5.478098 5.024574 4.807286 5.102614 4.743135 4.064308 7.627104 3.025825 2.558835 3.167427 1.469277 2.558594 3.830974 4.547765 0.000000 6.423963 5.476471 5.757677 4.800766 5.021628 4.744486 5.098176 4.062921 7.623586 3.025012 3.166823 2.559216 2.558540 1.469370 4.547778 3.831116 1.374659 0.000000 7.171675 6.977007 5.951372 6.474729 5.741923 6.235575 4.921711 4.807531 8.407756 3.845888 2.461637 4.537950 1.427027 4.511509 2.805634 5.738552 2.478293 3.746042 0.000000 7.164888 5.942575 6.970008 5.725696 6.465834 4.919016 6.232776 4.805647 8.398532 3.845250 4.538802 2.461672 4.511298 1.426927 5.740646 2.805678 3.745229 2.477770 5.738984 0.000000 6.770072 6.915428 5.659462 6.921245 6.101926 5.997938 4.303654 4.502739 8.074027 3.835141 2.471178 4.841955 2.851941 5.476267 1.410660 5.647288 4.318128 5.297220 2.438322 6.726947 0.000000 6.767034 5.651943 6.913691 6.088468 6.917074 4.300822 6.001022 4.503806 8.068627 3.836004 4.843211 2.471189 5.475606 2.851728 5.649070 1.410677 5.296645 4.317885 6.725226 2.438262 6.847030 0.000000 7.458812 7.491131 6.220008 7.204779 6.335057 6.685899 5.043602 5.177398 8.707437 4.352424 2.855053 5.221896 2.474041 5.497110 2.443044 6.239728 3.787544 4.972552 1.407021 6.731460 1.415840 7.327123 0.000000 7.452523 6.210109 7.485577 6.317942 7.196425 5.040077 6.685625 5.176612 8.698225 4.352540 5.223347 2.855136 5.496839 2.473922 6.242433 2.443139 4.971778 3.787130 6.730835 1.407016 7.328778 1.415846 7.549882 0.000000 2.143670 1.104483 3.296470 2.246051 3.402943 2.185780 3.929171 3.491765 2.643508 4.602200 5.925585 4.951842 6.742313 5.663311 6.655106 5.103549 6.649094 6.199416 8.010019 6.331903 7.946404 5.874119 8.548978 6.438691 0.000000 2.143151 3.296471 1.104470 3.403216 2.245585 3.928518 2.185381 3.491821 2.643815 4.603257 4.955222 5.925270 5.668722 6.737410 5.108368 6.657416 6.200183 6.643828 6.341235 8.003364 5.883470 7.945782 6.450146 8.544228 4.174117 0.000000 3.357917 2.225192 3.234949 1.103816 2.227353 2.651042 3.621566 2.947648 4.174269 3.423667 4.469601 3.728275 4.743261 3.848081 5.614918 4.588936 4.250434 3.839922 6.013761 4.725665 6.729406 5.369974 6.896083 5.420463 2.821603 4.233506 0.000000 2.981213 2.220465 3.227565 1.104808 2.221364 3.488401 4.269510 4.081757 3.125240 4.926867 5.934398 5.399558 6.269692 5.623340 6.903984 6.101619 5.867853 5.577459 7.424517 6.426168 7.979745 6.874738 8.204984 7.011842 2.444187 3.986032 1.783885 0.000000 2.977229 3.225060 2.219893 2.221198 1.104787 4.269569 3.489876 4.084216 3.118637 4.931532 5.410351 5.934835 5.639720 6.265333 6.113848 6.903672 5.588055 5.866986 6.449426 7.415015 6.894180 7.974039 7.036485 8.195066 3.981596 2.443958 2.975839 2.371122 0.000000 3.359638 3.239064 2.226353 2.227733 1.103847 3.629446 2.655754 2.956569 4.173131 3.434216 3.742550 4.476440 3.864905 4.743819 4.604108 5.622523 3.849529 4.250774 4.746264 6.010679 5.389283 6.732598 5.442303 6.894613 4.236552 2.820476 2.390274 2.973584 1.783359 0.000000 2.667482 2.158423 3.372266 3.516730 4.114184 1.108759 2.941112 2.169111 3.938143 3.193440 4.516246 3.612745 5.694791 4.812199 4.940258 3.428968 6.010295 5.667569 6.916079 5.582566 6.317912 4.480307 7.190484 5.458774 2.476932 4.272685 3.721940 4.323666 5.057571 4.565754 0.000000 3.430361 2.190777 3.842006 2.886998 3.885654 1.103466 3.496238 2.183236 4.639228 2.690035 4.183381 2.565572 5.042182 3.412930 5.073290 2.630677 4.946023 4.303867 6.420582 4.056686 6.444939 3.467593 7.023754 4.094918 2.503186 4.924998 2.577727 3.684909 4.880003 4.122184 1.785990 0.000000 3.430781 3.842226 2.191077 3.883107 2.888053 3.496523 1.103556 2.184091 4.639884 2.692045 2.568489 4.185113 3.414183 5.039309 2.637144 5.079067 4.300322 4.939967 4.060078 6.417990 3.475613 6.449232 4.101449 7.024370 4.925490 2.503264 4.113578 4.879240 3.688124 2.581384 3.964406 4.310348 0.000000 2.668387 3.373214 2.158319 4.112941 3.517389 2.941390 1.108786 2.169471 3.939275 3.194162 3.611221 4.518846 4.810790 5.694004 3.425931 4.947888 5.665132 6.006804 5.580852 6.916432 4.477632 6.324971 5.456785 7.194157 4.274452 2.475686 4.558811 5.059022 4.323921 3.725904 2.906312 3.964390 1.785698 0.000000 2.118343 2.776579 3.437827 3.653284 4.014641 4.040976 4.568937 4.930030 1.104799 6.266135 7.324267 7.008390 8.201670 7.842679 7.732694 7.212431 8.348325 8.197363 9.258318 8.681198 8.866383 8.146384 9.567821 8.830021 2.479502 3.683702 4.655255 3.547233 4.092436 5.090185 3.982586 4.762734 5.509514 4.586800 0.000000 2.118136 3.437580 2.770213 4.010626 3.641960 4.569509 4.038326 4.928587 1.104829 6.264151 7.006562 7.321815 7.842002 8.193468 7.211222 7.734642 8.193102 8.338910 8.683035 9.248410 8.148166 8.865159 8.833291 9.560870 3.686167 2.470897 5.085293 4.093224 3.528934 4.643700 4.589816 5.509933 4.758125 3.983308 1.785360 0.000000 2.197727 2.812090 2.818090 2.847098 2.848678 4.293035 4.297614 4.829255 1.116648 6.056744 6.925301 6.919579 7.539186 7.528612 7.469393 7.462197 7.567426 7.561786 8.504505 8.487570 8.466495 8.452444 8.936294 8.917662 2.945155 2.956016 3.940983 2.549163 2.548194 3.942273 4.657320 4.992853 4.999348 4.662576 1.796242 1.796446 0.000000 5.320099 5.456847 4.578201 5.898961 5.371183 4.351776 3.032478 3.041459 6.718393 2.713353 2.167372 3.794283 3.443671 4.907664 1.095785 4.234985 4.717887 5.246220 3.901393 6.100418 2.175776 5.565376 3.437283 6.383776 6.379852 4.977027 5.822547 6.993483 6.316510 4.987368 4.412722 4.889075 2.731652 2.895343 7.336221 6.857231 7.312852 0.000000 5.323975 4.577538 5.462451 5.366840 5.903437 3.032614 4.360488 3.046391 6.721156 2.715628 3.794856 2.167555 4.906980 3.443695 4.234089 1.095820 5.246612 4.718289 6.097907 3.901472 5.562271 2.175758 6.380075 3.437347 4.974766 6.386543 4.975625 6.309362 6.997067 5.834086 2.899032 2.724953 4.898875 4.424469 6.859888 7.343964 7.310344 3.829722 0.000000 7.110472 6.497423 6.061323 5.557776 5.215944 6.016440 5.489503 4.987894 8.201237 4.060339 3.473418 4.247251 2.174599 3.500116 4.620950 5.625863 1.099558 2.109240 2.644257 4.528767 4.859961 6.304704 4.045747 5.843897 7.388104 6.685521 4.803766 6.286105 5.828860 4.178564 6.971799 5.882095 4.936516 6.457858 8.982940 8.737193 8.019919 5.586342 6.343476 0.000000 7.106022 6.058751 6.490374 5.207537 5.551355 5.491048 6.010412 4.985968 8.195603 4.059325 4.246535 3.473904 3.500117 2.174650 5.625866 4.621266 2.109196 1.099583 4.529974 2.643384 6.305547 4.859671 5.845133 4.045013 6.684190 7.380047 4.169151 5.815180 6.281155 4.799195 6.460996 4.941212 5.873875 6.967155 8.741316 8.970553 8.010758 6.342962 5.586974 2.356762 0.000000 7.962049 7.709174 6.704901 7.025916 6.291969 7.065900 5.824258 5.697652 9.128773 4.725428 3.450971 5.269280 2.177340 4.972402 3.902605 6.524384 2.657017 3.958453 1.096989 6.093700 3.432990 7.391727 2.171125 7.209345 8.728244 7.073818 6.498555 7.893191 6.894778 5.227914 7.825874 7.177464 4.950260 6.559430 10.006671 9.425882 9.114946 4.998362 6.995981 2.374122 4.516316 0.000000 7.953554 6.695145 7.699941 6.274167 7.014391 5.821387 7.061155 5.694830 9.117421 4.724279 5.269884 3.450882 4.972081 2.177135 6.526665 3.902616 3.957084 2.656014 6.094097 1.096958 7.394102 3.432989 7.210695 2.171212 7.063725 8.719022 5.207245 6.868926 7.880901 6.491969 6.560898 4.947853 7.172488 7.824328 9.423309 9.993392 9.095406 6.998576 4.998408 4.514325 2.372346 6.261083 0.000000 7.299955 7.601299 6.229524 7.738940 6.860604 6.681968 4.866593 5.228080 8.566006 4.704374 3.459016 5.726993 3.947454 6.468916 2.176724 6.377320 5.413295 6.373161 3.434401 7.683198 1.095601 7.585448 2.184418 8.179812 8.615645 6.321038 7.639524 8.797135 7.614321 6.232467 6.858734 7.209522 4.073478 4.814472 9.343778 8.523516 9.042348 2.506293 6.145679 5.935232 7.390785 4.342507 8.390379 0.000000 7.297314 6.221549 7.600445 6.846950 7.734977 4.863312 6.686494 5.229670 8.560692 4.705478 5.728454 3.458975 6.468209 3.947251 6.379354 2.176631 6.372543 5.413050 7.681169 3.434391 7.585361 1.095608 8.177806 2.184473 6.310548 8.616201 6.213173 7.594413 8.791052 7.643216 4.817068 4.064101 7.215563 6.867863 8.520620 9.344724 9.027326 6.149389 2.506060 7.389851 5.934929 8.387525 4.342609 8.228095 0.000000 8.409858 8.516905 7.116686 8.185651 7.225525 7.757942 5.999286 6.241796 9.606374 5.447462 3.950512 6.294057 3.463381 6.500733 3.438992 7.295655 4.651787 5.888744 2.174496 7.690935 2.184633 8.347338 1.095516 8.531479 9.587425 7.237358 7.898816 9.157365 7.840771 6.312251 8.248313 8.115474 5.002694 6.363627 10.502953 9.661435 9.812971 4.347180 7.428233 4.722625 6.682563 2.501298 8.101691 2.522818 9.184711 0.000000 8.401833 7.104760 8.509859 7.205901 8.174977 5.994825 7.757137 6.240550 9.594658 5.447526 6.295922 3.950598 6.500756 3.463351 7.299236 3.439039 5.887946 4.651373 7.690805 2.174611 8.350030 2.184595 8.532293 1.095529 7.223315 9.581217 6.288863 7.812282 9.144420 7.895187 6.365138 4.995271 8.115728 8.251948 9.656015 10.494191 9.790298 7.432936 4.347144 6.681140 4.721696 8.100655 2.501636 9.187958 2.522819 9.482654 0.000000 0.3050023 0.2186431 0.1580714 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 16316 LenP2D= 51929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.72D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -943.295425676841 -943.430260327051 -0.134834650211 -943.650478730893 -0.220218403841 -943.648355559953 0.002123170940 -943.658702804997 -0.010347245044 -943.660113901440 -0.001411096443 -943.660198762098 -0.000084860658 -943.660215543431 -0.000016781333 -943.660892431903 -0.000676888472 -943.660893956884 -0.000001524981 -943.660893493077 0.000000463808 -943.660894339065 -0.000000845988 -943.660894360871 -0.000000021806 -943.660894362512 -0.000000001641 -943.660894362816 -0.000000000303 -943.660894362854 -0.000000000039 -943.660894362904 -0.000000000050 -943.660894363 17 9.395480238436e+02 -6.221983427589e+03 2.323569127181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84156673e-01 3.99702315e-03 3.96251463e-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 43 44 45 46 47 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010676212 0.000253053 0.007598402 0.001952716 0.002107643 -0.007690215 0.001782887 -0.002275933 -0.007744135 0.000265651 -0.006968799 0.004749208 0.000699287 0.006834476 0.004854043 -0.002754924 -0.013333256 -0.003575737 -0.002031514 0.013959368 -0.003030257 -0.009818122 0.000444679 -0.000302719 0.004745070 -0.000021120 -0.010189144 0.011250061 -0.000656355 0.006116531 -0.005289443 -0.002499811 -0.005961421 -0.005015559 0.003042121 -0.005838923 0.002899541 -0.004095356 0.008113729 0.003131183 0.003614467 0.008068199 -0.001933970 -0.000577139 -0.004202181 -0.001874524 0.000723995 -0.004290147 -0.002076160 0.025629131 0.003195932 -0.003977157 -0.025445120 0.002466088 0.002063306 0.004205897 0.004935276 0.001708984 -0.004350110 0.004949650 0.000569252 0.006852956 -0.009040451 0.000106246 -0.006598223 -0.009205759 0.006705346 0.008451127 0.001240006 0.006106262 -0.008915302 0.000978594 0.000384209 0.003943862 -0.002544729 0.000105160 -0.003925827 -0.002662047 0.001996546 -0.001567954 -0.000415163 -0.003313580 -0.000853320 0.001590297 -0.003179055 0.001050406 0.001632303 0.002116452 0.001429287 -0.000264350 -0.003493987 -0.000241110 0.002429695 0.000878028 0.001874032 -0.000355737 0.000804687 -0.001939725 -0.000430197 -0.003454799 0.000374534 0.002461384 -0.000833411 -0.002033993 -0.000141735 -0.000686371 0.002088763 -0.000067569 -0.002078859 -0.000084381 0.009675261 -0.002874138 -0.001352730 -0.003116150 -0.002761923 0.001681913 -0.003064705 0.003428407 -0.001228123 0.004018239 0.003490944 0.000845181 0.004047949 0.002432795 0.000497629 0.004542239 0.002382835 -0.000837051 0.004518041 0.000096996 0.003444364 -0.004014515 -0.000145017 -0.003322195 -0.004124474 0.003240011 0.004241973 0.000120062 0.002925864 -0.004467925 -0.000028667 0.025629131 0.005349444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.672591499411 -943.672618017779 -0.000026518368 -943.672617731932 0.000000285847 -943.672618120296 -0.000000388364 -943.672618143138 -0.000000022842 -943.672618146792 -0.000000003654 -943.672618147282 -0.000000000490 -943.672618147297 -0.000000000015 -943.672618147255 0.000000000042 -943.672618147 9 9.386213967428e+02 -6.192051873316e+03 2.309080614771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.976668 -9.916128 -9.916087 -9.915082 -9.915068 -9.914179 -9.914135 -9.906085 -9.905639 -9.905336 -9.904409 -9.904399 -9.904126 -9.904122 -9.903827 -9.903822 -9.903672 -9.902478 -9.901324 -9.901278 -9.884022 -9.883909 -9.881963 -9.881895 -0.844963 -0.793154 -0.773911 -0.737843 -0.723743 -0.698427 -0.685069 -0.680599 -0.670595 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1.282264 1.288136 1.308405 1.308760 1.335568 1.341259 1.406302 1.429762 1.454071 1.483634 1.512423 1.541936 1.592888 22.296638 22.442831 22.492478 22.516604 22.571851 22.582985 22.587581 22.596699 22.598960 22.616509 22.619762 22.630939 22.680846 22.690128 22.693191 22.696643 22.698703 22.727007 22.737614 22.756801 22.775486 22.806728 22.808567 31.558648 22.048881 15.958450 15.958683 15.953117 15.954673 15.952976 15.953663 15.953386 15.955515 15.955472 15.954917 15.955804 15.954766 15.955049 15.955380 15.955457 15.957362 15.953512 15.953983 15.954060 15.955348 15.955454 15.958664 15.956947 1.602007 1.467948 1.491999 1.511545 1.533852 1.533115 1.603164 1.458071 1.607823 1.502583 1.627729 1.528827 1.535449 1.464025 1.489064 1.405817 1.493818 1.521130 1.315131 1.359811 1.353008 1.201075 1.106898 1.235760 1.289264 1.287371 0.944112 1.321532 1.278055 1.081942 1.379738 1.186795 1.248780 1.196333 1.247602 1.377023 1.157072 1.053804 1.138307 1.271713 1.131416 1.086771 1.187905 1.087400 1.450064 1.360035 1.388038 1.337869 1.419289 1.337876 1.305761 1.189154 1.299713 1.414714 1.195535 1.153338 1.247156 1.253838 1.274648 1.759572 1.407326 1.414608 1.404292 1.439872 1.589860 1.553275 1.182157 1.340997 1.256807 1.340800 1.177755 1.084281 1.302603 1.385936 1.571261 1.270770 1.142633 1.215697 1.302957 1.202360 1.116598 1.133607 1.194110 1.184908 1.194953 1.324895 1.339373 1.249682 1.054088 1.294219 1.175551 1.361046 1.355253 1.376071 1.419457 1.361268 1.625402 1.465754 1.156686 1.273295 1.401730 1.185199 1.206352 1.298850 1.319222 1.518900 1.174856 1.413412 1.170602 1.288592 1.534209 1.361643 1.329344 1.353406 1.531027 1.637139 1.608928 1.471768 1.493500 1.655916 1.896779 1.368387 1.517492 1.653899 1.657135 1.669410 2.059810 1.697977 2.026245 1.552760 1.757958 1.669790 1.959630 1.915844 2.017642 1.782475 2.084103 1.909454 1.948184 1.898811 1.822311 1.664070 1.835345 2.142353 2.109277 2.218237 2.077420 2.496495 2.193949 2.176489 1.883393 2.171382 1.976854 2.166045 1.830428 1.988330 1.896987 2.092115 1.779823 1.924465 2.308080 1.976827 2.221848 2.270412 2.088965 2.382675 2.332496 2.300390 1.760470 1.765900 1.983855 2.263589 3.128321 2.831655 2.009548 2.312398 1.721764 2.077772 2.177480 2.407088 2.366865 2.297572 2.228030 2.180190 2.412028 2.337895 2.059582 2.405190 2.334060 2.719909 2.328898 2.919899 2.626313 2.940300 2.952246 2.956408 2.932892 2.892076 2.878027 3.021335 2.940616 2.952411 2.976416 2.900742 2.943250 2.892033 2.882210 3.079401 3.039741 2.775729 2.861085 2.766381 2.646061 2.607629 2.683843 2.835345 2.636381 2.657076 2.969112 2.594707 2.838019 2.681167 2.717003 2.845066 2.890948 2.999325 2.842529 2.910554 2.936000 2.969718 2.892296 2.913109 2.871265 2.896172 2.969846 2.914656 4.142552 3.058573 57.411482 57.406311 57.411377 57.412444 57.404565 57.403660 57.403778 57.395550 57.410509 57.409166 57.418186 57.398519 57.398697 57.381256 57.391645 57.382012 57.394491 57.403094 57.399570 57.393152 57.376361 57.388194 57.408638 80.072537 9.386213967428D+02 PT4735.100S 2017-11-25T19:35:42.000+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 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.078770 -0.158358 -0.158055 -0.479867 -0.480007 -0.555476 -0.555598 0.357306 -0.662004 -0.086388 0.205668 0.205903 0.323964 0.323839 -0.403887 -0.404140 -0.416324 -0.416135 -0.429959 -0.429879 -0.251766 -0.251768 -0.250063 -0.250087 0.225715 0.225646 0.225928 0.234531 0.234545 0.225956 0.224309 0.228468 0.228478 0.224340 0.228408 0.228418 0.201475 0.252624 0.252586 0.218293 0.218295 0.249069 0.249082 0.232027 0.232023 0.230814 0.230825 0.00000 -9.91418 -9.91414 -9.90609 -9.90564 -9.90534 -9.90441 -9.90440 -9.90413 -9.90412 -9.90383 -9.90382 -9.90367 -9.90248 -9.90132 -9.90128 -9.88402 -9.88391 -9.88196 -9.88189 -0.84496 -0.79315 -0.77391 -0.73784 -0.72374 -0.69843 -0.68507 -0.68060 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15952 0.83073 0.83967 0.77617 0.88850 0.89211 1.20141 0.01299 0.03879 0.41918 1.17443 0.81398 0.73109 0.60421 0.86373 0.85309 0.85058 0.10455 0.10020 0.07312 1.17443 0.81398 0.73112 0.60417 0.85464 0.86458 0.84822 0.08934 0.11739 0.07075 1.17432 0.81421 0.72425 0.62428 0.92213 0.85368 0.87354 0.22226 0.11982 0.14320 1.17432 0.81421 0.72427 0.62419 0.92368 0.85039 0.87527 0.22307 0.11596 0.14640 1.17425 0.81405 0.72172 0.68143 0.88357 0.89337 0.90382 0.10995 0.18643 0.19074 1.17425 0.81405 0.72173 0.68153 0.88729 0.88892 0.90431 0.11423 0.18055 0.19169 1.17447 0.81380 0.74971 0.45423 0.91105 0.88425 0.74568 -0.12231 -0.13102 0.20492 1.17429 0.81428 0.73496 0.69119 0.80753 0.94568 0.92303 0.10283 0.24301 0.21687 1.17431 0.81379 0.73657 0.54279 0.91265 0.87952 0.81608 -0.04293 -0.06826 0.29294 1.17438 0.81369 0.75109 0.49163 0.83123 0.86849 0.88803 0.09424 -0.01869 -0.09237 1.17438 0.81369 0.75105 0.49191 0.82297 0.87413 0.89061 0.11760 -0.04025 -0.09429 1.17437 0.81382 0.75426 0.46535 0.82315 0.89266 0.88379 0.05050 -0.02718 -0.20771 1.17437 0.81382 0.75429 0.46507 0.81593 0.89856 0.88511 0.07328 -0.05154 -0.20718 1.17439 0.81395 0.75248 0.55156 0.82340 0.88198 0.90816 0.20149 0.07768 0.20383 1.17439 0.81395 0.75242 0.55182 0.81378 0.89021 0.90956 0.21328 0.07037 0.19968 1.17439 0.81396 0.74994 0.57578 0.77045 0.92874 0.90626 0.26777 0.14725 0.10547 1.17439 0.81396 0.74992 0.57598 0.76927 0.93074 0.90539 0.26439 0.15297 0.10330 1.17439 0.81399 0.75159 0.56867 0.81274 0.88304 0.91327 0.21833 0.10799 0.19162 1.17439 0.81399 0.75159 0.56875 0.80429 0.88978 0.91504 0.22776 0.10136 0.18892 1.17441 0.81413 0.75421 0.53018 0.80607 0.89495 0.90455 0.14908 0.11977 0.10579 1.17441 0.81413 0.75420 0.53012 0.79741 0.90115 0.90703 0.16528 0.10103 0.10822 1.17440 0.81414 0.75291 0.54070 0.81487 0.90256 0.89112 0.19551 0.15947 0.00422 1.17440 0.81414 0.75289 0.54074 0.80474 0.91104 0.89279 0.20028 0.15758 0.00129 0.52020 0.25054 0.52022 0.25046 0.51374 0.26045 0.51699 0.25418 0.51700 0.25422 0.51370 0.26088 0.50954 0.27261 0.51328 0.24962 0.51322 0.25006 0.50954 0.27275 0.51342 0.25926 0.51340 0.25961 0.51232 0.29106 0.51610 0.23637 0.51608 0.23647 0.51606 0.27326 0.51606 0.27331 0.51661 0.24352 0.51662 0.24347 0.51611 0.25496 0.51610 0.25497 0.51621 0.25551 0.51620 0.25553 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.059051 -0.168976 -0.168622 -0.471693 -0.471755 -0.559348 -0.558547 0.315221 -0.653685 -0.057453 0.198276 0.198194 0.377003 0.378307 -0.388906 -0.389442 -0.440004 -0.440312 -0.435634 -0.435866 -0.253130 -0.252966 -0.249908 -0.249902 0.229260 0.229318 0.225813 0.228826 0.228775 0.225419 0.217846 0.237098 0.236724 0.217717 0.227320 0.226990 0.196624 0.247524 0.247444 0.210677 0.210636 0.239871 0.239906 0.228934 0.228926 0.228277 0.228272 0.00000 -2.17491786e-01 1.50837689e-03 3.62857068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5528 0.0038 0.9223 1.0753 -138.9022 -129.5892 -134.8294 0.3428 1.7862 0.0072 -4.4619 4.8511 -0.3892 0.3428 1.7862 0.0072 -3.6018 -2.5436 -8.7575 49.0205 4.1349 35.4786 33.1123 -0.9061 -18.0703 -1.7951 -5346.0165 -3399.1759 -1194.7034 45.9228 38.0956 19.7388 -19.5259 78.4279 -17.7500 -1349.6854 -1112.9090 -744.5388 -2.8200 24.2232 12.2535 0 -943.6726181 4.825E-9 3.354E-5 -3.3173274,3.6066523,-0.2893249,0.254856,1.3279711,0.005355 C01 [X(C23H23N1)] -0.2174918 0.0015084 0.3628571 @ -0.000010338 -0.000008590 0.000015746 0.000020948 -0.000004464 0.000026827 0.000025549 0.000005418 0.000041541 -0.000030738 -0.000044431 0.000009782 0.000008421 0.000032539 -0.000018054 0.000056693 -0.000099986 -0.000113463 0.000017257 0.000095297 -0.000092423 0.000036309 -0.000004352 0.000013377 -0.000026797 -0.000010300 -0.000040526 -0.000114957 0.000007565 0.000136634 0.000014657 0.000010604 -0.000084211 0.000026628 -0.000007262 -0.000064509 0.000038592 0.000066895 -0.000036375 0.000040913 -0.000078324 -0.000050815 0.000022753 0.000003678 0.000019173 0.000000533 0.000008755 0.000013942 -0.000010222 0.000039742 0.000046804 -0.000021120 -0.000034173 0.000056709 -0.000024098 -0.000054156 0.000021405 -0.000009331 0.000074192 0.000029873 0.000000470 -0.000004641 -0.000003143 0.000012706 0.000006810 0.000001662 -0.000020766 0.000017486 -0.000005498 -0.000008398 -0.000005074 -0.000011429 -0.000004891 -0.000005513 -0.000036979 -0.000005509 -0.000000842 -0.000039396 0.000007821 -0.000002268 -0.000017863 -0.000006723 -0.000000788 0.000010545 -0.000032335 -0.000009571 0.000004363 -0.000005196 -0.000000190 -0.000009951 -0.000031270 0.000009399 0.000031008 0.000044467 0.000024387 0.000011612 0.000019412 -0.000035921 0.000017139 -0.000034576 -0.000010867 0.000027980 0.000006160 -0.000012528 0.000005134 0.000002161 -0.000003369 0.000004613 0.000000329 -0.000007120 0.000025647 -0.000021028 -0.000007868 0.000002695 -0.000021001 0.000012758 0.000005644 -0.000007350 -0.000001033 0.000006675 -0.000003171 0.000011932 0.000010342 0.000003839 0.000011092 0.000017267 0.000009397 0.000000029 0.000015994 -0.000009480 0.000020585 0.000002021 0.000004976 -0.000013912 0.000001089 0.000012904 0.000010140 -0.000003775 0.000025400 -0.000001760 -0.000004833 290.2527999999998 AuxInfo=1/0/N:9,23,24,21,22,19,20,15,16,17,18,4,5,6,7,13,14,8,2,3,11,12,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,23.3/rA:47NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s8;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000214019 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C23H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 290.2527999999998 0 1 AuxInfo=1/0/N:9,23,24,21,22,19,20,15,16,17,18,4,5,6,7,13,14,8,2,3,11,12,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,23.3/rA:47NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s8;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9374.inp" -scrdir="/scratch/" chk=000214019-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 000214019 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000046 0.031335 0.007551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.254529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2000.6772731186 286 668 286 84 84 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2527999999998 AuxInfo=1/0/N:9,23,24,21,22,19,20,15,16,17,18,4,5,6,7,13,14,8,2,3,11,12,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,23.3/rA:47NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s8;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498766 0.000000 1.498509 2.311111 0.000000 2.444225 1.572550 2.467933 0.000000 2.443598 2.468558 1.572421 1.566143 0.000000 2.466528 1.554539 2.884035 2.580306 3.266036 0.000000 2.466922 2.884276 1.554599 3.263890 2.581352 2.553607 0.000000 2.929870 2.541726 2.542042 2.992098 2.994766 1.526867 1.527263 0.000000 1.481712 2.495247 2.495355 3.100786 3.098999 3.803722 3.804305 4.389165 0.000000 4.280274 3.717101 3.718020 3.843881 3.847414 2.554484 2.555429 1.376229 5.716304 0.000000 5.233166 4.943362 4.311894 4.859542 4.436408 3.944826 3.016635 2.520325 6.626849 1.499605 0.000000 5.231938 4.308806 4.942639 4.428854 4.859576 3.015784 3.945903 2.520793 6.624799 1.499810 2.533050 0.000000 6.140371 5.754485 5.073160 5.291001 4.798443 4.951325 4.044422 3.615987 7.431236 2.554884 1.433969 3.184342 0.000000 6.135801 5.067623 5.749415 4.786882 5.285966 4.043027 4.948515 3.614279 7.425346 2.553991 3.184543 1.433936 3.191593 0.000000 5.638489 5.663670 4.691033 5.813390 5.196086 4.638062 3.222037 3.178666 7.023160 2.528989 1.419818 3.616598 2.456730 4.470066 0.000000 5.638679 4.687424 5.665081 5.187781 5.813817 3.220953 4.642813 3.181180 7.021955 2.530333 3.617169 1.419872 4.469297 2.456632 4.368601 0.000000 6.426826 5.762324 5.478099 5.024574 4.807286 5.102615 4.743135 4.064309 7.627104 3.025826 2.558836 3.167428 1.469278 2.558594 3.830974 4.547765 0.000000 6.423962 5.476471 5.757677 4.800766 5.021628 4.744486 5.098176 4.062921 7.623585 3.025012 3.166823 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3.125240 4.926868 5.934398 5.399558 6.269693 5.623340 6.903985 6.101620 5.867854 5.577459 7.424518 6.426168 7.979746 6.874739 8.204985 7.011843 2.444188 3.986032 1.783885 0.000000 2.977228 3.225060 2.219893 2.221197 1.104787 4.269569 3.489876 4.084216 3.118637 4.931532 5.410350 5.934835 5.639719 6.265333 6.113847 6.903672 5.588056 5.866986 6.449427 7.415014 6.894180 7.974039 7.036485 8.195066 3.981596 2.443958 2.975838 2.371122 0.000000 3.359638 3.239064 2.226353 2.227733 1.103847 3.629446 2.655754 2.956569 4.173130 3.434217 3.742549 4.476440 3.864906 4.743820 4.604108 5.622523 3.849529 4.250775 4.746265 6.010679 5.389283 6.732598 5.442303 6.894614 4.236552 2.820476 2.390274 2.973584 1.783359 0.000000 2.667482 2.158424 3.372266 3.516730 4.114183 1.108758 2.941111 2.169111 3.938143 3.193440 4.516245 3.612745 5.694791 4.812199 4.940257 3.428968 6.010296 5.667568 6.916080 5.582566 6.317912 4.480306 7.190484 5.458774 2.476932 4.272684 3.721940 4.323667 5.057571 4.565754 0.000000 3.430361 2.190777 3.842006 2.886999 3.885654 1.103466 3.496237 2.183236 4.639228 2.690035 4.183380 2.565572 5.042182 3.412929 5.073289 2.630676 4.946024 4.303867 6.420582 4.056685 6.444938 3.467592 7.023753 4.094917 2.503187 4.924998 2.577727 3.684910 4.880003 4.122184 1.785990 0.000000 3.430781 3.842226 2.191078 3.883107 2.888054 3.496522 1.103556 2.184091 4.639884 2.692045 2.568488 4.185113 3.414182 5.039309 2.637143 5.079066 4.300322 4.939967 4.060079 6.417990 3.475612 6.449232 4.101449 7.024370 4.925490 2.503265 4.113578 4.879241 3.688125 2.581385 3.964406 4.310348 0.000000 2.668387 3.373214 2.158320 4.112942 3.517389 2.941390 1.108787 2.169471 3.939275 3.194162 3.611221 4.518846 4.810790 5.694004 3.425931 4.947888 5.665133 6.006804 5.580853 6.916432 4.477632 6.324971 5.456785 7.194158 4.274453 2.475686 4.558811 5.059023 4.323921 3.725904 2.906312 3.964391 1.785697 0.000000 2.118344 2.776579 3.437826 3.653284 4.014641 4.040976 4.568937 4.930030 1.104799 6.266135 7.324267 7.008391 8.201670 7.842679 7.732694 7.212431 8.348326 8.197363 9.258318 8.681199 8.866383 8.146383 9.567821 8.830022 2.479502 3.683701 4.655255 3.547233 4.092436 5.090185 3.982587 4.762734 5.509515 4.586800 0.000000 2.118136 3.437579 2.770212 4.010626 3.641960 4.569508 4.038326 4.928586 1.104829 6.264151 7.006561 7.321814 7.842001 8.193468 7.211222 7.734641 8.193103 8.338910 8.683036 9.248410 8.148166 8.865159 8.833291 9.560869 3.686166 2.470896 5.085293 4.093223 3.528934 4.643700 4.589816 5.509933 4.758125 3.983308 1.785360 0.000000 2.197727 2.812090 2.818090 2.847098 2.848678 4.293034 4.297614 4.829255 1.116649 6.056744 6.925301 6.919579 7.539186 7.528612 7.469393 7.462198 7.567426 7.561786 8.504505 8.487570 8.466495 8.452444 8.936293 8.917662 2.945155 2.956015 3.940983 2.549163 2.548194 3.942272 4.657320 4.992853 4.999348 4.662576 1.796242 1.796446 0.000000 5.320099 5.456847 4.578201 5.898961 5.371183 4.351776 3.032478 3.041459 6.718393 2.713353 2.167372 3.794284 3.443671 4.907663 1.095785 4.234985 4.717887 5.246220 3.901393 6.100417 2.175776 5.565375 3.437283 6.383776 6.379852 4.977027 5.822547 6.993484 6.316510 4.987368 4.412722 4.889075 2.731651 2.895343 7.336221 6.857231 7.312852 0.000000 5.323975 4.577538 5.462451 5.366839 5.903437 3.032613 4.360488 3.046391 6.721155 2.715627 3.794856 2.167554 4.906980 3.443694 4.234088 1.095821 5.246612 4.718289 6.097907 3.901472 5.562271 2.175757 6.380075 3.437347 4.974766 6.386542 4.975625 6.309362 6.997066 5.834085 2.899031 2.724952 4.898874 4.424469 6.859887 7.343964 7.310343 3.829721 0.000000 7.110471 6.497423 6.061323 5.557775 5.215944 6.016440 5.489503 4.987893 8.201236 4.060339 3.473417 4.247251 2.174598 3.500115 4.620949 5.625862 1.099557 2.109239 2.644256 4.528767 4.859961 6.304703 4.045747 5.843898 7.388104 6.685521 4.803766 6.286105 5.828860 4.178563 6.971798 5.882094 4.936515 6.457858 8.982940 8.737193 8.019918 5.586341 6.343475 0.000000 7.106021 6.058751 6.490374 5.207536 5.551355 5.491049 6.010412 4.985968 8.195602 4.059325 4.246535 3.473904 3.500117 2.174650 5.625866 4.621265 2.109197 1.099583 4.529975 2.643384 6.305547 4.859672 5.845133 4.045014 6.684190 7.380047 4.169152 5.815180 6.281155 4.799196 6.460996 4.941211 5.873875 6.967155 8.741316 8.970553 8.010757 6.342962 5.586974 2.356762 0.000000 7.962048 7.709174 6.704901 7.025915 6.291969 7.065900 5.824258 5.697651 9.128772 4.725428 3.450971 5.269280 2.177340 4.972402 3.902605 6.524383 2.657016 3.958453 1.096988 6.093700 3.432990 7.391727 2.171125 7.209345 8.728244 7.073818 6.498556 7.893192 6.894778 5.227914 7.825873 7.177463 4.950259 6.559430 10.006671 9.425881 9.114945 4.998362 6.995980 2.374122 4.516317 0.000000 7.953554 6.695145 7.699941 6.274166 7.014390 5.821388 7.061154 5.694830 9.117421 4.724279 5.269883 3.450882 4.972081 2.177136 6.526665 3.902616 3.957084 2.656014 6.094097 1.096957 7.394102 3.432989 7.210695 2.171213 7.063725 8.719021 5.207246 6.868926 7.880901 6.491969 6.560898 4.947853 7.172488 7.824328 9.423309 9.993391 9.095406 6.998576 4.998408 4.514325 2.372346 6.261083 0.000000 7.299955 7.601299 6.229524 7.738940 6.860604 6.681968 4.866593 5.228080 8.566006 4.704374 3.459017 5.726994 3.947455 6.468916 2.176724 6.377320 5.413296 6.373161 3.434401 7.683198 1.095601 7.585448 2.184418 8.179813 8.615645 6.321039 7.639524 8.797136 7.614321 6.232468 6.858734 7.209522 4.073478 4.814471 9.343778 8.523516 9.042348 2.506293 6.145679 5.935232 7.390786 4.342507 8.390379 0.000000 7.297314 6.221550 7.600445 6.846951 7.734978 4.863313 6.686494 5.229670 8.560692 4.705478 5.728454 3.458975 6.468210 3.947251 6.379354 2.176632 6.372544 5.413051 7.681169 3.434391 7.585361 1.095608 8.177806 2.184473 6.310549 8.616201 6.213174 7.594414 8.791052 7.643216 4.817069 4.064101 7.215563 6.867864 8.520620 9.344725 9.027326 6.149389 2.506061 7.389851 5.934929 8.387525 4.342610 8.228095 0.000000 8.409858 8.516905 7.116686 8.185651 7.225525 7.757942 5.999286 6.241796 9.606374 5.447462 3.950512 6.294057 3.463380 6.500732 3.438993 7.295654 4.651786 5.888744 2.174495 7.690934 2.184634 8.347337 1.095516 8.531479 9.587425 7.237359 7.898816 9.157365 7.840771 6.312252 8.248313 8.115473 5.002693 6.363627 10.502953 9.661435 9.812971 4.347180 7.428232 4.722624 6.682563 2.501297 8.101690 2.522819 9.184711 0.000000 8.401833 7.104760 8.509859 7.205901 8.174977 5.994826 7.757137 6.240550 9.594658 5.447525 6.295921 3.950597 6.500756 3.463351 7.299235 3.439039 5.887946 4.651373 7.690805 2.174611 8.350031 2.184596 8.532293 1.095528 7.223315 9.581216 6.288864 7.812283 9.144420 7.895187 6.365138 4.995271 8.115728 8.251948 9.656015 10.494190 9.790298 7.432936 4.347144 6.681139 4.721695 8.100655 2.501636 9.187958 2.522819 9.482653 0.000000 C23H23N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2527999999998 AuxInfo=1/0/N:9,23,24,21,22,19,20,15,16,17,18,4,5,6,7,13,14,8,2,3,11,12,10,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,21.3,22.3,23.3/rA:47NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s3;s6s7;s1;s8;s10;s10;s11;s12;s11;s12;s13;s14s17;s13;s14;s15;s16;s19s21;s20s22;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3050023 0.2186431 0.1580714 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= 18145 NPrTT= 92379 LenC2= 16316 LenP2D= 51929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.72D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -943.333431207752 -943.458479900240 -0.125048692488 -943.656242804644 -0.197762904404 -943.648795373355 0.007447431289 -943.669993996001 -0.021198622646 -943.671847072030 -0.001853076029 -943.671928828750 -0.000081756721 -943.671946540082 -0.000017711332 -943.672667268832 -0.000720728750 -943.672668543566 -0.000001274733 -943.672668311147 0.000000232418 -943.672669111682 -0.000000800535 -943.672669154491 -0.000000042809 -943.672669156003 -0.000000001512 -943.672669156254 -0.000000000251 -943.672669156247 0.000000000007 -943.672669156311 -0.000000000065 -943.672669156 17 9.386211111336e+02 -6.192051608549e+03 2.309080555141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035930. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 7.91D+02 1.68D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.01D+02 2.01D+00. 141 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 6.69D-01 7.27D-02. 141 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 3.37D-04 1.48D-03. 86 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 4.01D-08 1.93D-05. 5 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 4.28D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 2.23D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 658 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.467 0.319 310.914 -23.233 0.089 214.052 386.863 0.830 620.300 -82.393 0.370 460.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6969.800S 2017-11-25T20:05:05.000+01:00 -13.97666 -9.91613 -9.91608 -9.91509 -9.91507 -9.91419 -9.91414 -9.90609 -9.90564 -9.90535 -9.90441 -9.90440 -9.90413 -9.90412 -9.90383 -9.90383 -9.90367 -9.90249 -9.90133 -9.90128 -9.88403 -9.88391 -9.88196 -9.88189 -0.84496 -0.79316 -0.77391 -0.73785 -0.72374 -0.69843 -0.68507 -0.68060 -0.67060 -0.67029 -0.64864 -0.61903 -0.59144 -0.57763 -0.56721 -0.54925 -0.53661 -0.53210 -0.50668 -0.49558 -0.49328 -0.46358 -0.45014 -0.43789 -0.43379 -0.42632 -0.40969 -0.40657 -0.39613 -0.39216 -0.38858 -0.38572 -0.37543 -0.37231 -0.37084 -0.36605 -0.35021 -0.34651 -0.34127 -0.33771 -0.33555 -0.33166 -0.32481 -0.31951 -0.31128 -0.30269 -0.29561 -0.29360 -0.28954 -0.28011 -0.27560 -0.26734 -0.26513 -0.25838 -0.23796 -0.23178 -0.21395 -0.20105 -0.18244 -0.15784 -0.07290 -0.04894 -0.03023 -0.02917 0.00213 0.02544 0.08201 0.09317 0.09851 0.09918 0.09984 0.10471 0.11050 0.11365 0.11471 0.11729 0.12338 0.12680 0.13222 0.13683 0.13757 0.14042 0.14175 0.14733 0.14757 0.16202 0.16225 0.16823 0.17554 0.17615 0.18342 0.18517 0.19150 0.19401 0.20303 0.20364 0.21024 0.21227 0.22103 0.22476 0.22536 0.23663 0.23807 0.23910 0.24871 0.24924 0.25913 0.25950 0.26473 0.27449 0.27830 0.28373 0.28914 0.29583 0.29827 0.29917 0.30654 0.30899 0.31493 0.32605 0.32740 0.34169 0.34193 0.34792 0.34846 0.34853 0.35258 0.36278 0.36588 0.36745 0.37060 0.37679 0.37789 0.37869 0.38556 0.39375 0.39809 0.39913 0.40756 0.41008 0.41044 0.41421 0.41969 0.43569 0.43844 0.44257 0.44418 0.44519 0.45212 0.45241 0.45661 0.45807 0.47756 0.47859 0.48782 0.50500 0.50792 0.52282 0.52930 0.54072 0.54405 0.55538 0.55907 0.56023 0.56931 0.58774 0.58786 0.60184 0.60939 0.61407 0.61816 0.62333 0.62946 0.63637 0.65169 0.66915 0.68489 0.69128 0.70512 0.71141 0.71888 0.72208 0.74114 0.74928 0.77097 0.78665 0.80960 0.84565 0.85544 0.86565 0.88151 0.88932 0.89892 0.92239 0.93082 0.93287 0.94186 0.95944 0.96585 0.97469 0.98437 1.00068 1.01869 1.01888 1.02782 1.03158 1.05662 1.06696 1.08719 1.08791 1.09035 1.09757 1.11226 1.11851 1.14035 1.16212 1.17534 1.18684 1.19517 1.20935 1.21852 1.22571 1.22592 1.26321 1.26415 1.28226 1.28813 1.30840 1.30876 1.33556 1.34125 1.40630 1.42976 1.45408 1.48363 1.51242 1.54194 1.59289 22.29663 22.44283 22.49248 22.51660 22.57185 22.58298 22.58758 22.59670 22.59896 22.61651 22.61976 22.63094 22.68084 22.69013 22.69319 22.69664 22.69870 22.72700 22.73761 22.75680 22.77548 22.80672 22.80856 31.55866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.058977 -0.168890 -0.168872 -0.471761 -0.471618 -0.559217 -0.558402 0.315179 -0.653688 -0.057662 0.198344 0.198018 0.377084 0.378165 -0.389005 -0.389299 -0.440017 -0.440244 -0.435619 -0.435882 -0.253106 -0.252945 -0.249903 -0.249881 0.229210 0.229372 0.225832 0.228843 0.228749 0.225417 0.217849 0.237108 0.236700 0.217708 0.227316 0.226988 0.196614 0.247518 0.247468 0.210696 0.210632 0.239863 0.239914 0.228932 0.228923 0.228277 0.228271 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 N C C C C C C C C C C C C C C C C C C C C C C C -0.058977 0.060319 0.060500 -0.017086 -0.017452 -0.104260 -0.103995 0.315179 -0.002770 -0.057662 0.198344 0.198018 0.377084 0.378165 -0.141487 -0.141830 -0.229322 -0.229612 -0.195756 -0.195967 -0.024174 -0.024022 -0.021626 -0.021610 0.00000 2.24390451e-01 6.75628883e-04 3.58497444e-01 2.42466598e+02 3.18993281e-01 3.10914318e+02 -2.32332751e+01 8.90119888e-02 2.14052021e+02 -0.0007 -0.0006 -0.0004 7.6804 10.5840 15.6175 35.9074 58.4624 59.1555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8410 57.9496 59.1525 66.6909 97.1329 111.9516 145.9464 164.8856 176.5587 193.9794 217.3310 223.4398 256.5473 293.1766 312.4229 331.4916 354.4787 361.7303 362.2279 386.4925 431.4993 437.7334 471.1420 472.8669 496.3587 514.5822 533.7682 556.5157 588.3159 619.8660 623.1952 665.5186 673.8554 707.0145 722.2146 728.1047 740.4209 746.0968 749.8482 774.4692 779.1737 784.4601 808.4276 817.2611 821.2745 849.9810 857.7621 872.4552 884.8463 890.8321 909.7752 919.2133 953.5934 956.5834 970.8894 975.8553 981.1073 981.7761 985.4712 988.7561 1013.2438 1038.3034 1043.7588 1055.3391 1066.7956 1093.5363 1103.6662 1111.4715 1124.7601 1126.6140 1141.2801 1161.4456 1172.7367 1173.3555 1180.5103 1187.6717 1203.3850 1218.1886 1223.3990 1228.3214 1237.5334 1248.4631 1249.4464 1256.9607 1270.4461 1285.6780 1287.5697 1297.0411 1318.4531 1320.5002 1335.7596 1351.1039 1371.5220 1378.2833 1406.2456 1418.9311 1426.7250 1439.9628 1449.6013 1452.7768 1461.9520 1463.4124 1475.1044 1481.3353 1481.5586 1483.5623 1558.0986 1565.8177 1599.9746 1602.0876 1631.2233 1634.4701 2884.4518 2974.4320 2977.0420 3000.9575 3013.6746 3020.8150 3033.7387 3042.7927 3057.7945 3061.9044 3062.5133 3075.2543 3081.9758 3081.9992 3109.0689 3117.7300 3118.3296 3127.4832 3128.1492 3142.1672 3142.7174 3160.9773 3161.4285 4.0432 3.7572 4.8821 3.8975 4.1358 4.1206 2.1327 3.7311 3.6408 1.0435 3.8685 3.4448 2.7632 3.6131 4.9675 4.8272 2.2730 2.5326 2.6367 3.4166 4.4193 2.6462 4.1346 2.9848 3.4718 4.8358 4.3433 3.7790 3.2024 3.6067 6.2363 5.4710 6.0240 5.2452 1.8135 3.0819 3.2873 2.6044 2.4026 1.7678 1.8849 2.9346 1.6369 2.7066 3.0311 2.4949 2.4279 1.7999 1.8703 1.7597 3.0022 4.4999 1.4131 1.3998 2.1246 2.1005 1.3270 2.4128 1.3279 1.3222 2.3923 2.4706 2.1773 2.2439 1.6257 2.2707 1.8237 1.8238 1.3815 1.8781 1.1791 1.9639 1.1046 1.0667 1.9852 1.3509 1.5079 3.2382 1.9927 1.4218 1.3305 1.6878 1.4359 1.4543 1.4296 1.4945 1.4626 1.6368 1.9578 1.5402 1.7881 1.4669 10.5745 5.4120 1.6169 2.0653 1.1671 1.0892 1.0949 2.2557 1.0755 1.0588 2.4671 1.0790 1.0633 3.0240 6.7249 6.6364 5.9923 6.1509 7.4120 8.9160 1.0528 1.0644 1.0646 1.0606 1.0644 1.0761 1.0864 1.0890 1.1005 1.0966 1.0959 1.1006 1.0836 1.1047 1.0944 1.0863 1.0864 1.0880 1.0880 1.0940 1.0940 1.1007 1.1007 0.0031 0.0074 0.0101 0.0102 0.0230 0.0304 0.0268 0.0598 0.0669 0.0231 0.1077 0.1013 0.1072 0.1830 0.2857 0.3125 0.1683 0.1953 0.2038 0.3007 0.4848 0.2987 0.5407 0.3932 0.5040 0.7545 0.7291 0.6896 0.6531 0.8165 1.4270 1.4277 1.6116 1.5448 0.5573 0.9626 1.0618 0.8542 0.7959 0.6247 0.6742 1.0640 0.6303 1.0651 1.2046 1.0620 1.0525 0.8072 0.8628 0.8228 1.4641 2.2402 0.7571 0.7547 1.1800 1.1785 0.7526 1.3703 0.7598 0.7616 1.4471 1.5693 1.3976 1.4725 1.0900 1.5998 1.3088 1.3275 1.0297 1.4045 0.9048 1.5609 0.8950 0.8653 1.6300 1.1227 1.2866 2.8312 1.7572 1.2639 1.2005 1.5500 1.3207 1.3538 1.3595 1.4555 1.4286 1.6224 2.0052 1.5824 1.8798 1.5777 11.7197 6.0574 1.8839 2.4500 1.3997 1.3306 1.3556 2.8049 1.3543 1.3359 3.1629 1.3950 1.3751 3.9215 9.6189 9.5867 9.0379 9.3017 11.6201 14.0338 5.1609 5.5482 5.5594 5.6276 5.6958 5.7858 5.8914 5.9405 6.0623 6.0576 6.0561 6.1323 6.0644 6.1826 6.2327 6.2215 6.2244 6.2699 6.2728 6.3639 6.3663 6.4800 6.4817 0.1508 0.1118 0.2918 0.0045 0.9203 0.0708 0.0782 1.4549 1.5287 0.0164 0.1393 1.2155 0.7931 6.0759 0.1281 1.1469 1.5679 2.4422 0.4995 0.7829 0.8427 1.2032 5.7083 16.5594 0.1956 3.1515 0.2912 4.0931 0.0007 7.6492 5.7968 6.8645 2.1498 0.2043 0.5517 12.2350 0.7232 3.4090 49.2275 20.6930 9.6316 22.7427 79.1820 1.7986 7.4002 4.9022 4.9235 0.4253 4.4081 1.8682 1.6935 0.4553 0.0885 7.6467 7.4745 0.0467 1.2464 3.7245 0.0343 0.8111 40.8194 4.2026 4.4844 6.7266 8.7768 3.6069 0.1102 5.6830 0.8109 26.1761 7.2571 7.2690 0.2898 0.1039 3.8915 1.0279 4.1227 1.2624 4.1271 3.7521 9.3140 0.4643 0.6542 0.1331 0.0780 1.8861 6.4534 22.0419 1.1688 13.9820 0.1306 11.1589 0.1496 2.0890 0.9396 10.5515 4.4015 7.5665 8.5262 4.1790 10.7359 12.5080 3.0707 17.6466 9.5199 21.3255 2.1878 0.4526 4.5127 0.0350 0.0378 14.0039 115.2954 11.5739 22.5427 13.3077 36.3868 60.6885 62.0160 40.1667 8.3784 10.9276 11.2752 33.8125 0.2862 76.5310 28.1949 0.1624 20.8388 0.9178 6.8405 9.8668 44.1445 61.2078 14.3669 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 0.07 -0.06 0.00 0.01 -0.06 0.00 0.01 -0.18 0.00 -0.02 -0.18 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.06 0.00 0.19 0.00 0.00 -0.08 0.01 0.00 -0.04 0.01 0.00 -0.04 0.09 0.00 0.01 0.09 0.00 0.01 -0.06 0.00 -0.04 -0.06 0.00 -0.04 0.17 0.00 0.01 0.17 0.00 0.01 0.10 -0.01 0.05 0.10 0.01 0.05 -0.05 0.00 0.00 -0.05 0.00 0.00 0.04 -0.01 0.05 0.04 0.01 0.05 -0.06 0.00 0.05 -0.05 0.00 0.05 -0.20 0.00 -0.10 -0.23 0.00 0.04 -0.23 0.00 0.04 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