Gaussian 09 GINC-KIMIK2068 CBGUSER 000182807 EM64L-G09RevD.01 16-Oct-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 282.23409999999984 0 1 AuxInfo=1/0/N:11,9,22,23,7,20,21,5,13,19,8,15,18,6,16,17,4,12,10,14,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2/rA:46NNN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s7;s1;s2;s9;s10;s10;s3s12;s12;s15;s16;s14s17;s3s13;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s13;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6080.inp" -scrdir="/scratch/" chk=000182807.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 000182807 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 14 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 6 8 9 4 10 33 14 19 5 6 24 7 25 26 27 28 8 29 30 31 32 11 34 35 12 13 36 37 38 14 15 19 39 18 16 40 17 20 18 21 41 42 22 43 23 44 23 45 46 1.499 1.4999 1.5025 1.4866 1.3932 1.0172 1.4039 1.3251 1.5428 1.55 1.1254 1.5317 1.1053 1.1068 1.1096 1.1129 1.5378 1.1094 1.1056 1.1123 1.1108 1.5289 1.1113 1.1137 1.4663 1.3852 1.0995 1.0952 1.0951 1.4391 1.3992 1.4277 1.0852 1.4057 1.4032 1.0908 1.4333 1.4449 1.3995 1.4465 1.0922 1.0988 1.3624 1.0887 1.362 1.0895 1.439 1.0884 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 4 4 10 14 2 2 2 5 5 6 4 4 4 7 7 25 1 1 1 4 4 27 5 5 5 8 8 29 1 1 1 7 7 31 1 1 1 11 11 34 2 2 12 9 9 9 36 36 37 10 10 14 10 10 19 3 3 12 12 12 16 15 15 17 16 16 18 14 14 17 3 3 13 16 16 22 17 17 23 20 20 23 21 21 22 1 1 1 2 2 2 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 11 11 11 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 8 9 9 10 33 33 19 5 6 24 6 24 24 7 25 26 25 26 26 4 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 11 34 35 34 35 35 12 13 13 36 37 38 37 38 38 14 15 15 19 39 39 12 18 18 16 40 40 17 20 20 18 21 21 17 41 41 13 42 42 22 43 43 23 44 44 23 45 45 22 46 46 110.5939 110.2165 111.5389 122.7569 115.9424 118.206 118.1814 110.9364 108.0673 109.1844 110.8067 109.2977 108.495 109.1598 110.9058 110.0872 110.3186 110.3984 105.9421 107.968 113.339 108.327 110.8562 109.1664 107.0974 111.4104 109.7615 110.2516 109.317 109.7154 106.2476 109.5712 107.7846 112.9187 109.3594 110.1622 106.9371 110.0387 112.9384 107.9365 110.181 108.8819 106.7141 118.4854 122.6037 118.8704 110.8239 112.2568 110.961 107.0744 107.7127 107.8051 117.0945 124.0152 118.8902 119.4823 121.702 118.8118 122.1585 117.8729 119.9686 121.3241 120.0683 118.6073 119.5502 121.6319 118.818 119.6363 118.6724 121.6912 120.6306 118.6372 120.7322 124.2089 116.851 118.9398 120.7227 118.0892 121.1881 120.6867 117.8624 121.4509 120.4831 121.3807 118.1361 120.6171 121.286 118.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 33 33 33 4 4 33 33 19 19 14 14 2 2 2 6 6 6 24 24 24 2 2 2 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 1 1 1 34 34 34 35 35 35 2 2 13 13 2 2 12 12 10 10 15 15 10 10 14 14 10 10 39 39 3 3 12 12 12 12 40 40 15 15 20 20 15 15 17 17 16 16 21 21 16 16 18 18 16 16 43 43 17 17 44 44 20 20 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 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 14 14 19 19 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 27 28 4 27 28 7 31 32 7 31 32 11 34 35 11 34 35 5 6 24 5 6 24 12 13 12 13 12 18 13 42 7 25 26 7 25 26 7 25 26 1 27 28 1 27 28 1 27 28 8 29 30 8 29 30 8 29 30 1 31 32 1 31 32 1 31 32 36 37 38 36 37 38 36 37 38 14 15 14 15 19 39 19 39 3 18 3 18 16 40 16 40 3 42 3 42 17 41 17 41 17 20 17 20 18 21 18 21 22 43 22 43 14 41 14 41 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46 62.654 -60.5457 -179.2461 -173.5446 63.2556 -55.4447 -61.6795 179.4053 61.5147 175.2835 56.3683 -61.5223 164.4584 -71.9611 45.7643 -72.2896 51.2909 169.0163 92.4712 -145.8699 -28.0434 -67.247 54.4119 172.2384 -171.1157 11.2268 -11.8301 170.5125 -0.0284 179.9208 -0.2634 179.9221 176.2814 54.5304 -62.3901 56.2411 -65.5098 177.5697 -63.2712 174.9779 58.0574 178.1945 -57.1083 60.6342 -60.0666 64.6307 -177.6268 59.9265 -175.3763 -57.6338 -54.6637 66.5626 -176.7298 67.4417 -171.332 -54.6244 -175.803 -54.5767 62.1309 57.4135 175.3511 -67.394 -64.0717 53.8659 171.1208 179.789 -62.2734 54.9815 -47.8684 71.8065 -167.4906 -173.0416 -53.3668 67.3362 70.2438 -170.0813 -49.3784 -177.2658 2.6111 0.4808 -179.6423 176.8919 -2.3751 -0.7569 179.9761 -0.0828 179.969 -179.9663 0.0855 -179.978 -0.1727 -0.1031 179.7022 0.6772 -179.5119 179.9654 -0.2237 -179.9808 0.0859 -0.0304 -179.9637 0.0649 -179.9799 -179.7432 0.212 -0.0074 179.9873 -179.9638 0.0308 -179.9859 -0.033 -0.0303 179.9225 -0.0088 179.9231 179.9967 -0.0714 -0.0114 -179.9905 179.9832 0.0041 0.0095 179.9835 -179.9419 0.0321 -0.0098 -179.9893 179.9686 -0.0109 0.0109 179.9911 -179.9639 0.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13985 LenP2D= 43592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00370 0.00455 0.00513 0.00527 0.00742 0.00791 0.01111 0.01514 0.01630 0.01633 0.01685 0.01693 0.01758 0.01842 0.01871 0.01882 0.01907 0.01922 0.01982 0.02019 0.02047 0.02056 0.02061 0.02070 0.02078 0.02181 0.02185 0.02255 0.02329 0.02961 0.04032 0.04156 0.04224 0.04463 0.04866 0.05052 0.05413 0.05418 0.05473 0.05575 0.05693 0.05885 0.06087 0.07172 0.07883 0.08004 0.08967 0.09035 0.09104 0.09222 0.09460 0.12169 0.12909 0.14071 0.15307 0.15458 0.15900 0.15952 0.16000 0.16000 0.16000 0.16001 0.16008 0.16014 0.16036 0.16099 0.16232 0.16956 0.19597 0.20375 0.22000 0.22283 0.22444 0.22642 0.23014 0.23806 0.24173 0.24500 0.24665 0.25026 0.25043 0.26767 0.27520 0.28251 0.28364 0.29533 0.30746 0.31260 0.31766 0.32040 0.32199 0.32264 0.32314 0.32471 0.32571 0.32663 0.32775 0.32989 0.33076 0.33346 0.33683 0.33821 0.33933 0.34217 0.34409 0.34577 0.34724 0.34869 0.34899 0.34944 0.34989 0.35286 0.35590 0.35718 0.37084 0.37490 0.38484 0.39710 0.40002 0.41769 0.41833 0.43725 0.44467 0.44731 0.44954 0.46302 0.49092 0.50253 0.51715 0.52243 0.58422 RFO step: Lambda=-2.23665320D-07. 1 2 0.00099729 0.00000056 0.00000103 0.00000100 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 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 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 2.79427 2.80621 2.81092 2.78218 2.61538 1.92767 2.64427 2.54066 2.93079 2.92254 2.09123 2.91790 2.09681 2.08872 2.13157 2.08953 2.91394 2.09203 2.09066 2.08481 2.12332 2.90933 2.11965 2.09175 2.77039 2.66293 2.08651 2.08708 2.08883 2.76271 2.67018 2.69765 2.06465 2.67271 2.68266 2.07565 2.75383 2.72107 2.67587 2.72384 2.06950 2.07456 2.63101 2.07321 2.63001 2.07175 2.71919 2.07037 2.07043 1.94569 1.94625 1.98142 2.18508 2.02677 2.06402 2.02810 1.96866 1.89718 1.89825 1.92070 1.90499 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2.08479 2.12341 2.90935 2.11972 2.09178 2.77035 2.66301 2.08648 2.08702 2.08879 2.76281 2.67002 2.69745 2.06466 2.67266 2.68273 2.07565 2.75396 2.72087 2.67584 2.72362 2.06953 2.07455 2.63116 2.07319 2.63017 2.07172 2.71893 2.07035 2.07041 1.94574 1.94609 1.98159 2.18500 2.02687 2.06410 2.02797 1.96856 1.89736 1.89830 1.92075 1.90477 1.87149 1.92103 1.89302 1.92399 1.91564 1.94096 1.86791 1.94121 1.95003 1.89818 1.89116 1.90583 1.87594 1.93330 1.91811 1.92472 1.89749 1.91177 1.87740 1.93413 1.89738 1.93510 1.91418 1.90702 1.87502 1.98034 1.94145 1.86750 1.91152 1.89623 1.86201 2.09104 2.14315 2.04896 1.92258 1.96325 1.91890 1.89075 1.89365 1.87277 2.05282 2.15529 2.07507 2.09321 2.11937 2.07058 2.15302 2.05144 2.07872 2.12887 2.11593 2.03834 2.07805 2.13071 2.07442 2.07626 2.07285 2.13407 2.12932 2.04460 2.10927 2.19026 2.02236 2.07053 2.10905 2.07429 2.09985 2.10888 2.07021 2.10410 2.10019 2.09915 2.08385 2.10097 2.09892 2.08329 1.03835 -1.07746 3.13782 -3.01000 1.15738 -0.91053 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3.14151 0.00003 -0.00059 -3.14149 3.14028 -0.00062 0.00094 -3.14134 -3.14076 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000021 0.005506 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.093103e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 6 8 9 4 10 33 14 19 5 6 24 7 25 26 27 28 8 29 30 31 32 11 34 35 12 13 36 37 38 14 15 19 39 18 16 40 17 20 18 21 41 42 22 43 23 44 23 45 46 1.4787 1.485 1.4875 1.4723 1.384 1.0201 1.3993 1.3445 1.5509 1.5465 1.1066 1.5441 1.1096 1.1053 1.128 1.1057 1.542 1.1071 1.1063 1.1032 1.1236 1.5396 1.1217 1.1069 1.466 1.4092 1.1041 1.1044 1.1054 1.462 1.413 1.4275 1.0926 1.4143 1.4196 1.0984 1.4573 1.4399 1.416 1.4414 1.0951 1.0978 1.3923 1.0971 1.3917 1.0963 1.4389 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 6 6 8 4 4 10 14 2 2 2 5 5 6 4 4 4 7 7 25 1 1 1 4 4 27 5 5 5 8 8 29 1 1 1 7 7 31 1 1 1 11 11 34 2 2 12 9 9 9 36 36 37 10 10 14 10 10 19 3 3 12 12 12 16 15 15 17 16 16 18 14 14 17 3 3 13 16 16 22 17 17 23 20 20 23 21 21 22 1 1 1 2 2 2 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 11 11 11 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 8 9 9 10 33 33 19 5 6 24 6 24 24 7 25 26 25 26 26 4 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 11 34 35 34 35 35 12 13 13 36 37 38 37 38 38 14 15 15 19 39 39 12 18 18 16 40 40 17 20 20 18 21 21 17 41 41 13 42 42 22 43 43 23 44 44 23 45 45 22 46 46 111.4796 111.5122 113.5269 125.1959 116.1254 118.2596 116.2018 112.7958 108.7007 108.7618 110.0482 109.1477 107.2253 110.0701 108.4662 110.2432 109.7587 111.2037 107.0131 111.2208 111.7396 108.7542 108.3499 109.1887 107.491 110.7737 109.8974 110.2855 108.7124 109.5412 107.5586 110.8125 108.7112 110.8767 109.6715 109.2691 107.4309 113.4591 111.2354 107.0024 109.5232 108.6517 106.6844 119.7878 122.8073 117.4027 110.1579 112.4826 109.9565 108.3202 108.4973 107.3038 117.6159 123.4865 118.8972 119.925 121.4348 118.6387 123.3551 117.5401 119.1042 121.9675 121.2242 116.8057 119.0657 122.078 118.8562 118.9695 118.7646 122.2655 121.9907 117.1602 120.8487 125.491 115.8785 118.6286 120.84 118.834 120.326 120.8311 118.6018 120.5672 120.3316 120.2841 119.3844 120.3763 120.2707 119.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 33 33 33 4 4 33 33 19 19 14 14 2 2 2 6 6 6 24 24 24 2 2 2 5 5 5 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 1 1 1 34 34 34 35 35 35 2 2 13 13 2 2 12 12 10 10 15 15 10 10 14 14 10 10 39 39 3 3 12 12 12 12 40 40 15 15 20 20 15 15 17 17 16 16 21 21 16 16 18 18 16 16 43 43 17 17 44 44 20 20 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 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 14 14 19 19 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 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 27 28 4 27 28 7 31 32 7 31 32 11 34 35 11 34 35 5 6 24 5 6 24 12 13 12 13 12 18 13 42 7 25 26 7 25 26 7 25 26 1 27 28 1 27 28 1 27 28 8 29 30 8 29 30 8 29 30 1 31 32 1 31 32 1 31 32 36 37 38 36 37 38 36 37 38 14 15 14 15 19 39 19 39 3 18 3 18 16 40 16 40 3 42 3 42 17 41 17 41 17 20 17 20 18 21 18 21 22 43 22 43 14 41 14 41 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 59.5082 -61.7174 179.7864 -172.4531 66.3213 -52.175 -59.0963 -179.6913 62.4254 173.954 53.359 -64.5243 166.6245 -69.3565 46.8055 -66.4429 57.5762 173.7382 82.3663 -155.3005 -38.8668 -90.0431 32.2901 148.7238 -179.3359 1.2285 -7.074 173.4904 -0.1563 -179.8873 -0.6548 179.8633 175.6821 55.5854 -61.2824 54.1086 -65.9881 177.1441 -63.3043 176.599 59.7312 179.2181 -57.5926 59.1971 -56.7985 66.3909 -176.8195 61.8019 -175.0088 -58.2191 -54.3537 65.7925 -175.7941 64.9579 -174.896 -56.4825 -176.8243 -56.6781 61.7353 56.5727 176.5958 -65.8895 -64.2783 55.7449 173.2596 178.4503 -61.5266 55.9881 -52.7499 68.2011 -172.2778 -177.6951 -56.7441 62.777 66.1256 -172.9234 -53.4023 179.774 -0.4609 -0.7603 179.0048 179.4997 -0.949 0.0514 179.6028 0.8547 -179.4182 -178.9215 0.8055 179.4997 -1.1048 -0.738 178.6575 0.7214 -179.8097 -178.8424 0.6265 179.4238 -0.3693 -0.3191 179.8879 0.172 -179.9407 -179.2489 0.6385 0.33 -179.918 -179.561 0.191 179.9386 -0.0069 -0.1738 179.8807 -0.2485 179.537 -179.9914 -0.2058 -0.0878 179.9524 179.6556 -0.3042 0.0492 -179.9442 179.9939 0.0005 -0.038 -179.9985 179.9211 -0.0394 0.0593 -179.9799 -179.9472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:11,9,22,23,7,20,21,5,13,19,8,15,18,6,16,17,4,12,10,14,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2/rA:46NNN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s7;s1;s2;s9;s10;s10;s3s12;s12;s15;s16;s14s17;s3s13;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s13;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765280 0.000000 7.535997 4.248839 0.000000 2.466403 1.486614 5.221179 0.000000 2.935451 2.495874 5.884349 1.542804 0.000000 1.499009 2.458024 6.465485 1.550025 2.545927 0.000000 2.481913 3.830182 7.134280 2.505519 1.531726 2.933042 0.000000 1.499918 4.276304 8.053492 2.918424 2.535893 2.465459 1.537803 0.000000 1.502483 4.914872 8.750569 3.811171 4.359174 2.461927 3.831018 2.482327 0.000000 4.913003 1.393152 2.856609 2.528263 3.374640 3.715768 4.727360 5.424958 6.115819 0.000000 2.483793 6.180060 9.776370 4.919283 5.297774 3.795884 4.389792 3.071069 1.528894 7.282453 0.000000 6.195459 2.457502 2.488551 3.846991 4.561544 4.867294 6.016488 6.688076 7.300511 1.466269 8.565593 0.000000 5.181292 2.437073 2.433450 2.954550 3.730750 4.274751 4.834930 5.700181 6.464163 1.385207 7.413797 2.455622 0.000000 7.377841 3.746704 1.403906 5.004929 5.677458 6.127092 7.082090 7.884299 8.521978 2.478564 9.707151 1.439145 2.791412 0.000000 6.563017 2.914687 3.744189 4.388857 5.016307 5.125895 6.513111 7.011718 7.520743 2.530469 8.911422 1.399241 3.760880 2.444339 0.000000 7.943474 4.317417 4.228025 5.791591 6.360000 6.489781 7.872154 8.381240 8.848316 3.811061 10.264823 2.443023 4.896960 2.824704 1.403210 0.000000 8.891667 5.158824 3.698729 6.613863 7.198382 7.477059 8.708887 9.358485 9.875284 4.302213 11.229648 2.837995 5.072394 2.437088 2.450948 1.433298 0.000000 8.631008 4.918371 2.406738 6.272621 6.894998 7.308351 8.350836 9.126075 9.716093 3.775949 10.965148 2.463417 4.196847 1.405749 2.817381 2.448815 1.399486 0.000000 6.580955 3.727226 1.325135 4.381125 5.060147 5.680759 6.152328 7.097622 7.841489 2.429779 8.746759 2.796177 1.427717 2.341816 4.192793 5.015538 4.777678 3.609861 0.000000 8.618138 5.239320 5.672107 6.666696 7.158697 7.148221 8.643903 9.008952 9.381422 5.017091 10.861566 3.771763 6.213856 4.269246 2.486641 1.444893 2.477617 3.758289 6.439543 0.000000 10.284148 6.571503 4.891940 8.035846 8.583366 8.848601 10.104002 10.740433 11.222202 5.748655 12.604931 4.283969 6.487687 3.771596 3.761398 2.477148 1.446511 2.485544 6.075360 2.823817 0.000000 9.977033 6.563152 6.444945 8.005434 8.478076 8.503157 9.974650 10.366777 10.722728 6.227322 12.207681 4.883345 7.337004 5.083853 3.724787 2.440352 2.833085 4.232457 7.378511 1.362423 2.433542 0.000000 10.750371 7.146972 6.109307 8.621412 9.126309 9.281652 10.650051 11.174830 11.588175 6.540581 13.032808 5.092992 7.455723 4.878026 4.233697 2.830595 2.440941 3.722263 7.218294 2.432315 1.361964 1.439035 0.000000 2.694699 2.139200 4.962454 1.125424 2.189621 2.185384 2.771878 3.305717 4.050971 2.667881 4.915861 4.121268 2.544566 5.043453 4.944111 6.324093 6.956574 6.402782 3.918705 7.347737 8.401025 8.649930 9.124489 0.000000 3.404420 2.724555 6.331260 2.195171 1.105257 2.848554 2.177958 2.849638 4.643216 3.738751 5.716497 4.668259 4.402518 5.896677 4.820633 6.091581 7.073211 6.976153 5.692694 6.700771 8.389675 8.012158 8.784480 3.116302 0.000000 3.921204 2.773687 5.327928 2.185881 1.106768 3.508223 2.180109 3.497560 5.389651 3.205560 6.240500 4.329005 3.343040 5.250836 4.954995 6.230122 6.898915 6.468853 4.508427 7.148650 8.272506 8.408598 8.917339 2.511324 1.765929 0.000000 2.190012 2.696364 6.917500 2.204191 2.844152 1.109604 3.367517 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AuxInfo=1/0/N:11,9,22,23,7,20,21,5,13,19,8,15,18,6,16,17,4,12,10,14,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2/rA:46NNN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s7;s1;s2;s9;s10;s10;s3s12;s12;s15;s16;s14s17;s3s13;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s13;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769716 0.000000 7.715585 4.297839 0.000000 2.496740 1.472267 5.289718 0.000000 2.941646 2.518382 5.817502 1.550908 0.000000 1.478662 2.453452 6.604127 1.546539 2.538029 0.000000 2.492011 3.860095 7.134266 2.536358 1.544084 2.925869 0.000000 1.484984 4.283285 8.108103 2.938370 2.539858 2.449426 1.541990 0.000000 1.487477 4.901297 8.948703 3.824349 4.363388 2.451963 3.840120 2.486212 0.000000 4.974841 1.383998 2.913866 2.536114 3.337007 3.753027 4.734414 5.435037 6.166514 0.000000 2.531029 6.230191 10.093291 5.001278 5.349392 3.827606 4.437833 3.092628 1.539551 7.420171 0.000000 6.213530 2.465894 2.518912 3.859327 4.621986 4.862663 6.091121 6.716674 7.279101 1.466028 8.626345 0.000000 5.365704 2.452463 2.464543 2.996248 3.552872 4.421980 4.752196 5.718269 6.680897 1.409164 7.739601 2.456946 0.000000 7.460567 3.774754 1.399287 5.040683 5.688236 6.182063 7.129924 7.923598 8.586851 2.504713 9.868685 1.461965 2.792671 0.000000 6.501921 2.933293 3.778875 4.401859 5.206052 5.047277 6.677983 7.061548 7.370910 2.536071 8.826896 1.412999 3.778680 2.475968 0.000000 7.882942 4.352672 4.270098 5.821316 6.578927 6.415991 8.069226 8.447325 8.681575 3.838190 10.159782 2.477062 4.932093 2.872110 1.419603 0.000000 8.896609 5.204927 3.723743 6.660846 7.362140 7.463624 8.874676 9.431091 9.802186 4.341301 11.232078 2.876635 5.107140 2.475366 2.479702 1.457263 0.000000 8.679783 4.943506 2.405924 6.304925 6.953855 7.330500 8.435476 9.169344 9.725384 3.798782 11.067659 2.479749 4.206956 1.414337 2.832768 2.475396 1.416010 0.000000 6.778129 3.742433 1.344457 4.422841 4.885142 5.830137 6.066151 7.115499 8.080836 2.455742 9.113158 2.796779 1.427535 2.329564 4.206433 5.046195 4.803982 3.613768 0.000000 8.496616 5.273536 5.708896 6.689917 7.445167 7.024010 8.891314 9.083688 9.113869 5.038023 10.635713 3.801266 6.245768 4.311646 2.501966 1.439930 2.494474 3.782087 6.465471 0.000000 10.268583 6.613430 4.907390 8.077449 8.761856 8.818286 10.282499 10.811431 11.115428 5.782582 12.568340 4.317552 6.516699 3.802814 3.786877 2.494551 1.441392 2.502372 6.096613 2.845810 0.000000 9.886176 6.626971 6.497284 8.059532 8.789422 8.412909 10.254047 10.471037 10.480123 6.278171 12.003186 4.940245 7.394606 5.146708 3.769050 2.463185 2.858109 4.273777 7.427598 1.392272 2.456187 0.000000 10.702420 7.208599 6.156812 8.678081 9.382647 9.227321 10.891364 11.270011 11.414887 6.594163 12.912942 5.149822 7.511410 4.939245 4.276452 2.857113 2.463898 3.767653 7.267682 2.456092 1.391744 1.438935 0.000000 2.728712 2.107191 5.129074 1.106631 2.180790 2.151753 2.793927 3.317439 4.056460 2.725250 5.020117 4.144056 2.726163 5.124469 4.916255 6.314966 6.996378 6.465349 4.098452 7.301352 8.429601 8.639429 9.143658 0.000000 3.361368 2.729445 6.197916 2.174085 1.109585 2.809124 2.184894 2.824215 4.604552 3.655892 5.708679 4.706652 4.168641 5.866195 5.037427 6.340580 7.236724 7.004413 5.447379 7.055805 8.576282 8.386046 9.073801 3.086896 0.000000 3.941141 2.798911 5.193346 2.193918 1.105303 3.502082 2.200103 3.508733 5.400765 3.150853 6.312699 4.416260 3.036479 5.254467 5.220495 6.535912 7.123739 6.549590 4.211078 7.543840 8.520831 8.830132 9.268036 2.519628 1.780605 0.000000 2.166637 2.669281 6.967083 2.182315 2.817890 1.127977 3.354072 2.754974 2.794844 4.053274 4.275119 4.947982 4.960217 6.360018 4.859417 6.155749 7.335679 7.386435 6.340814 6.581340 8.626812 7.963591 8.896156 3.080293 2.625767 3.826931 0.000000 2.111973 2.686595 6.596134 2.176823 3.494721 1.105733 3.923441 3.399107 2.626176 3.856595 3.997287 4.826977 4.576688 6.122876 4.938359 6.245473 7.293338 7.207247 5.906548 6.813428 8.611859 8.174328 8.991208 2.460144 3.816265 4.340664 1.801308 0.000000 2.764498 4.205412 7.064165 2.824834 2.184788 3.346915 1.107055 2.167630 4.109899 4.896379 4.477924 6.335482 4.634537 7.245172 7.091403 8.496292 9.190804 8.613603 5.877046 9.425392 10.623480 10.781290 11.330070 2.629055 3.100158 2.520368 4.048253 4.160287 0.000000 3.443720 4.689320 7.727508 3.502148 2.189215 3.921105 1.106329 2.177826 4.653017 5.481841 5.103008 6.780159 5.446530 7.760791 7.360055 8.709629 9.486914 9.039544 6.672071 9.514176 10.869981 10.851370 11.476655 3.817925 2.504641 2.557897 4.159589 4.965047 1.785640 0.000000 2.115047 5.329894 9.030515 3.931757 3.494909 3.395101 2.177198 1.103236 2.677460 6.437458 2.684395 7.759852 6.598136 8.929212 8.144619 9.536075 10.505403 10.204064 7.967878 10.173117 11.893753 11.561920 12.363884 4.122636 3.834166 4.348091 3.755124 4.213410 2.469538 2.519423 0.000000 2.157980 4.486474 8.482531 3.368448 2.830547 2.747291 2.187182 1.123610 2.806551 5.723178 3.575509 6.866625 6.206316 8.149272 7.024217 8.350985 9.428603 9.306559 7.604629 8.847741 10.757133 10.217081 11.104337 4.025134 2.656656 3.846264 2.572653 3.747625 3.094665 2.487214 1.795074 0.000000 3.999466 1.020080 4.861026 2.128558 3.040926 2.561202 4.357449 4.534510 4.925274 2.071927 6.371731 2.625379 3.353230 4.070574 2.560060 3.929689 5.009196 5.030891 4.526214 4.624923 6.344232 6.010333 6.756816 2.960337 2.897403 3.482238 2.364160 2.736223 4.880052 5.130504 5.618014 4.510676 0.000000 2.163184 5.188206 9.410666 4.258987 4.643859 2.811646 4.214291 2.757386 1.121671 6.536534 2.186906 7.536210 7.215119 8.917601 7.449461 8.702220 9.919882 9.978329 8.630799 8.984767 11.182140 10.332529 11.364920 4.733279 4.616849 5.738757 2.689404 3.100240 4.725688 4.879229 3.012955 2.608748 5.010936 0.000000 2.097795 4.852776 8.777060 3.984660 4.865447 2.560830 4.589565 3.408577 1.106907 6.061040 2.164597 7.070978 6.637163 8.363640 7.102371 8.358249 9.476531 9.443857 7.986602 8.754183 10.753143 10.090512 11.024087 4.120197 5.149460 5.858885 2.982747 2.245734 4.763056 5.512303 3.705077 3.752651 4.836387 1.787822 0.000000 2.745038 6.290321 9.854745 5.009884 5.435400 4.049383 4.482125 3.405658 2.181950 7.350510 1.104134 8.621068 7.492111 9.764359 8.971724 10.327074 11.298075 11.013375 8.805686 10.920865 12.662094 12.288284 13.105626 4.785084 5.990457 6.285696 4.738911 4.124083 4.249289 5.214288 2.953770 4.155175 6.587957 3.106167 2.542760 0.000000 2.896945 6.656659 10.541687 5.347355 5.377834 4.299534 4.252400 2.895986 2.211430 7.858377 1.104436 9.108273 8.132830 10.350915 9.334770 10.687766 11.761894 11.576556 9.519119 11.172131 13.113027 12.550995 13.466679 5.441265 5.668682 6.320757 4.634035 4.705464 4.365784 4.697778 2.178912 3.275519 6.806869 2.536958 3.103052 1.790391 0.000000 3.470753 7.034037 10.941772 5.907238 6.355736 4.606311 5.512298 4.113396 2.180295 8.248746 1.105362 9.378568 8.646580 10.649869 9.472315 10.754233 11.877986 11.795874 10.012548 11.126091 13.172349 12.466391 13.436707 5.948537 6.644984 7.347838 4.944938 4.606120 5.580349 6.161892 3.714787 4.443691 7.080790 2.538489 2.456981 1.793140 1.779840 0.000000 4.830980 2.738656 3.417476 2.699945 3.096420 4.155421 4.034050 5.093710 6.209771 2.187543 7.111689 3.468669 1.092568 3.882262 4.706818 5.940411 6.189984 5.295969 2.174080 7.203736 7.605031 8.401492 8.577971 2.162640 3.939621 2.551757 4.853369 4.418404 3.735666 4.735456 5.867379 5.723749 3.744981 6.839834 6.264966 6.780326 7.446609 8.072209 0.000000 5.846431 2.648452 4.700605 4.017036 4.860007 4.374369 6.258012 6.435624 6.588423 2.805683 8.088190 2.193654 4.194480 3.486298 1.098388 2.151300 3.458369 3.930439 4.910987 2.690378 4.643808 4.077010 4.884942 4.694556 4.571803 5.097013 4.022381 4.272684 6.777748 6.958649 7.521859 6.297674 1.938749 6.561069 6.327035 8.337037 8.592056 8.678380 4.959831 0.000000 9.594811 5.887813 2.575052 7.186421 7.781963 8.288034 9.236935 10.060615 10.681399 4.651384 11.982300 3.458724 4.800946 2.147959 3.927447 3.479542 2.189686 1.095130 3.912390 4.679263 2.761136 4.940137 4.145506 7.250600 7.891057 7.274438 8.403500 8.163568 9.341628 9.810143 11.071456 10.246691 6.060696 10.982214 10.399029 11.868457 12.488414 12.732029 5.854923 5.025325 0.000000 7.286837 4.625373 2.073922 5.066768 5.397789 6.505846 6.400733 7.555256 8.625812 3.439591 9.524126 3.894584 2.178254 3.315524 5.303865 6.109434 5.758678 4.477208 1.097809 7.537438 6.979520 8.456809 8.210625 4.574246 6.076219 4.618489 7.117363 6.610806 6.052131 6.945786 8.310101 8.143301 5.486415 9.258078 8.570951 9.114203 9.894150 10.456657 2.477207 5.997622 4.570826 0.000000 7.981614 5.099100 6.340537 6.417773 7.178964 6.535261 8.550268 8.578808 8.472592 5.158149 10.008141 4.142843 6.481395 4.950906 2.733658 2.191063 3.485293 4.661847 6.922454 1.097097 3.942907 2.164377 3.454823 7.127397 6.704838 7.429211 5.970971 6.329164 9.160412 9.176121 9.653479 8.257438 4.295278 8.244621 8.119936 10.381132 10.534669 10.438097 7.344093 2.458279 5.632552 8.016729 0.000000 11.068693 7.358942 5.008655 8.798275 9.447720 9.642874 10.966506 11.592646 11.975569 6.389298 13.397435 4.954561 6.933342 4.142754 4.664228 3.483235 2.189179 2.732264 6.297334 3.942128 1.096323 3.455679 2.165816 9.064174 9.326571 9.105926 9.522910 9.440586 11.241122 11.535183 12.662600 11.593277 7.197406 12.098823 11.615416 13.431058 13.941281 14.032750 8.024313 5.602335 2.535190 7.061086 5.039225 0.000000 10.466373 7.409420 7.580168 8.799717 9.523449 9.010182 10.950945 11.058010 10.946543 7.196043 12.478804 5.917953 8.373789 6.218890 4.661098 3.458477 3.953566 5.369326 8.479134 2.162682 3.439383 1.095594 2.194976 9.437779 9.045103 9.642764 8.469400 8.755540 11.535841 11.535510 12.139146 10.725409 6.699752 10.709708 10.541635 12.834375 13.026244 12.872561 9.352462 4.783151 6.017948 9.520631 2.498712 4.350160 0.000000 11.785834 8.304206 7.066559 9.773642 10.465703 10.309374 11.977839 12.354254 12.473318 7.674090 13.975802 6.222425 8.553700 5.917932 5.372020 3.952592 3.459302 4.660672 8.233751 3.439293 2.162089 2.194657 1.095624 10.234253 10.138687 10.335897 9.959876 10.057743 12.420850 12.548326 13.449224 12.168978 7.844582 12.402887 12.065026 14.176892 14.536347 14.478058 9.628481 5.960568 4.858584 9.136703 4.348605 2.501567 2.513568 0.000000 0.5205525 0.1072796 0.0935153 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= 264 264 264 264 264 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 13960 LenP2D= 43442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.85D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -938.547674755616 -938.678383006748 -0.130708251133 -938.822776872367 -0.144393865618 -938.053660451226 0.769116421141 -938.805373493476 -0.751713042250 -938.905582452097 -0.100208958620 -938.906006446955 -0.000423994858 -938.906112221903 -0.000105774948 -938.906149705787 -0.000037483885 -938.906140816710 0.000008889077 -938.906152593716 -0.000011777006 -938.906148756461 0.000003837255 -938.906153166932 -0.000004410470 -938.906153331211 -0.000000164280 -938.906153333914 -0.000000002703 -938.906153334064 -0.000000000151 -938.906153334108 -0.000000000043 -938.906153334119 -0.000000000011 -938.906153334 18 9.345729288537e+02 -5.739831286829e+03 2.086817256686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45508721e+00 1.58610288e+00 6.77381967e-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 7 7 7 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 0.004326440 0.019779466 0.001525641 -0.004861537 -0.014148152 -0.000072699 0.021279306 -0.001518303 -0.002129156 0.010934123 0.006446393 -0.006099314 0.000680949 -0.007372173 0.001101955 -0.008270384 -0.018767505 -0.007010696 -0.006454584 -0.003579616 0.006440657 -0.007168739 -0.011833797 -0.007378581 0.002730195 -0.011510893 -0.005426030 -0.000080421 0.024919443 0.002369996 -0.003655603 -0.000981980 -0.002029652 -0.009478698 -0.005002993 -0.000441911 -0.000047630 -0.015188427 -0.002724853 -0.003463934 -0.017804366 -0.002892698 -0.007730798 0.002095082 0.001001575 0.000586553 0.016221551 0.003399258 0.016714451 0.000821982 -0.000847048 -0.000255834 -0.006592008 -0.001481920 -0.011116783 -0.000043496 0.001229165 -0.021356980 -0.008630797 -0.000438389 -0.010710112 -0.020418492 -0.003585798 0.021585324 0.004317005 -0.000467626 0.007578682 0.020769782 0.003817190 0.001632325 0.014769794 0.005091592 0.000363342 0.004144697 -0.001708931 0.000535700 -0.000298004 -0.001259748 0.001189467 0.005362845 0.005754103 -0.000780948 -0.000887405 0.004645292 0.000196499 0.002209938 -0.001264584 -0.000470539 0.000979306 0.001264946 0.004955240 0.001000442 0.000040930 0.002973829 0.005945290 0.000448963 -0.000281841 0.002481019 0.000110681 0.001529266 0.003210761 0.003295023 -0.000215311 -0.001761060 0.004361618 0.002558090 -0.002481270 -0.001802977 -0.003567713 0.001412031 0.005073615 -0.004034913 0.004666070 -0.003468165 -0.003313754 -0.002664684 0.000043144 -0.000360404 0.005561941 0.000825000 -0.000396084 -0.002236861 -0.000369195 0.000557994 0.000346768 0.000095657 -0.003271610 0.004449695 0.001127321 0.003526187 -0.002898333 -0.000823242 0.000271253 0.005003883 0.001009325 0.004639941 -0.000294569 -0.000349438 0.024919443 0.007258914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.915548154125 -938.915596737108 -0.000048582983 -938.915597430502 -0.000000693394 -938.915566851721 0.000030578781 -938.915574545209 -0.000007693488 -938.915568292191 0.000006253018 -938.915575423063 -0.000007130871 -938.915575712694 -0.000000289631 -938.915575714382 -0.000000001688 -938.915575714470 -0.000000000089 -938.915575714515 -0.000000000045 -938.915575715 11 9.340547042408e+02 -5.720582478284e+03 2.077423446216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.026532 -13.997599 -13.973251 -9.960890 -9.948176 -9.932882 -9.931243 -9.926744 -9.923805 -9.923243 -9.920948 -9.917925 -9.915420 -9.912315 -9.907437 -9.907066 -9.906473 -9.904773 -9.901751 -9.901435 -9.897479 -9.895948 -9.889515 -0.876451 -0.850510 -0.841504 -0.789584 -0.746281 -0.732171 -0.712813 -0.697409 -0.681712 -0.674298 -0.667775 -0.646548 -0.599305 -0.589089 -0.580416 -0.562512 -0.549318 -0.540852 -0.533948 -0.509478 -0.495117 -0.480847 -0.471062 -0.452107 -0.435184 -0.424467 -0.420470 -0.414365 -0.408047 -0.404221 -0.397950 -0.394796 -0.388295 -0.383394 -0.376326 -0.370894 -0.365055 -0.362370 -0.355114 -0.339565 -0.337721 -0.335074 -0.331645 -0.324980 -0.319653 -0.312772 -0.303889 -0.298783 -0.293668 -0.293232 -0.287671 -0.282425 -0.273771 -0.250137 -0.220011 -0.201276 -0.188472 -0.175074 -0.167356 -0.087061 -0.042526 -0.028376 0.002309 0.022914 0.038699 0.070192 0.076371 0.085729 0.094799 0.095239 0.101196 0.107476 0.109055 0.116283 0.117820 0.126942 0.129392 0.132522 0.133306 0.136886 0.140447 0.144031 0.147550 0.149097 0.151202 0.160975 0.165812 0.170756 0.174383 0.177807 0.184979 0.186718 0.189808 0.197353 0.202017 0.206791 0.209564 0.217909 0.224149 0.226292 0.229652 0.235848 0.237822 0.245108 0.250775 0.256817 0.260120 0.265013 0.268899 0.277706 0.280579 0.289705 0.291395 0.293880 0.302466 0.305883 0.313156 0.313740 0.318326 0.326425 0.330878 0.335922 0.340495 0.344086 0.353941 0.356775 0.360380 0.367035 0.368518 0.371228 0.376384 0.383779 0.386423 0.389830 0.393353 0.397595 0.399891 0.405094 0.409931 0.414522 0.423080 0.425658 0.430804 0.436803 0.440059 0.446028 0.458741 0.462025 0.465580 0.477696 0.479275 0.482231 0.490138 0.501215 0.515476 0.527129 0.539150 0.545472 0.553912 0.556974 0.569965 0.575455 0.592887 0.599366 0.612561 0.620086 0.635829 0.641331 0.662821 0.669552 0.686342 0.694989 0.699669 0.721071 0.757083 0.766869 0.777471 0.794030 0.821723 0.837444 0.839499 0.848446 0.863502 0.875479 0.906314 0.911310 0.917830 0.938927 0.945355 0.949797 0.963780 0.971316 0.980700 0.991888 0.997780 1.000251 1.006203 1.027823 1.034270 1.051114 1.052728 1.064016 1.065241 1.079255 1.102920 1.118752 1.135801 1.139886 1.149982 1.152323 1.166610 1.183453 1.187493 1.195812 1.221264 1.224650 1.248741 1.261790 1.267365 1.298608 1.317982 1.371169 1.383461 1.398508 1.431877 1.460233 1.476551 1.515607 1.553951 1.607636 22.270505 22.456154 22.477029 22.515497 22.552253 22.565741 22.569789 22.572510 22.611284 22.613673 22.638454 22.652765 22.656196 22.681110 22.692249 22.701228 22.737299 22.770263 22.782648 22.808932 31.538428 31.551747 31.574623 22.045330 22.049183 22.046072 15.955831 15.958790 15.957142 15.953727 15.959035 15.958205 15.955137 15.952587 15.953333 15.953439 15.953083 15.954533 15.955736 15.955767 15.954568 15.957286 15.957317 15.952708 15.953700 15.956935 1.775415 1.716635 1.842235 1.515316 1.567207 1.507528 1.541097 1.590750 1.534643 1.594106 1.630153 1.651538 1.503996 1.520341 1.479010 1.540551 1.513245 1.382530 1.410182 1.314098 1.574562 1.335349 1.160977 1.133005 1.220935 1.254934 1.335108 1.280857 1.281295 1.121537 1.240127 1.315666 1.304921 1.370385 1.068588 1.240104 1.027976 1.408742 1.246439 1.388091 1.205051 1.195285 1.303623 1.153918 1.274437 1.160577 1.239281 1.542721 1.232110 1.390673 1.415810 1.322242 1.092803 1.186076 1.200674 1.417763 1.881104 1.593592 1.529994 1.444675 1.472830 1.601887 1.540670 1.586012 1.366111 1.224652 1.130407 1.116153 1.149054 1.650419 1.206478 1.497881 1.343971 1.129447 1.183859 1.261228 1.244463 1.284356 1.163418 1.303057 1.206441 1.736061 1.154539 1.132223 1.582985 1.352620 1.269605 1.354932 1.345045 1.394974 1.392452 1.348265 1.270356 1.263193 1.529476 1.399568 1.355451 1.414312 1.144530 1.445789 1.201098 1.360802 1.251790 1.299841 1.511967 1.243111 1.446428 1.575730 1.281093 1.409445 1.542578 1.603813 1.592408 1.864461 1.732298 1.623189 1.305924 1.563795 1.936138 1.483711 1.668701 1.881299 1.747785 1.677071 1.674660 1.654130 1.935163 2.055619 1.544438 1.512372 2.146753 1.556202 1.597102 1.564086 1.785487 1.797591 2.297656 2.285578 2.228251 1.939131 2.162031 2.121754 1.902892 1.999516 2.219919 1.602125 2.142093 2.312863 2.240403 2.261227 2.109586 2.008188 2.013206 2.043714 1.635753 1.929116 2.076388 2.201855 1.996527 2.121780 1.694262 2.708476 2.249596 2.938671 2.381884 2.397615 2.498744 2.060656 3.033099 2.095421 2.407020 2.713542 2.080891 2.318383 2.325186 2.339226 2.104373 2.276878 2.524326 2.572741 2.513290 2.725462 2.639969 2.606459 2.925987 2.820282 2.761240 2.877344 2.838450 2.818933 2.880505 2.844743 2.830755 2.885775 2.927678 2.669846 2.969170 2.710302 2.803738 2.813093 2.899958 2.750496 2.778540 2.672344 2.746266 2.624719 2.648898 2.689053 2.646939 2.942392 2.783367 2.775163 2.690604 2.713655 2.786920 2.790630 2.976276 2.829357 2.922619 2.779537 2.744878 2.926355 3.043398 2.901714 2.941399 2.915173 3.106584 3.884838 3.949737 3.767910 57.412065 57.409199 57.408372 57.409766 57.413560 57.404236 57.401912 57.412782 57.399319 57.403411 57.386228 57.406179 57.377505 57.387608 57.402740 57.398312 57.395625 57.383183 57.402878 57.381127 80.072684 80.070480 80.068999 9.340547042408D+02 PT5252.100S 2017-10-16T16:08:21.000+02:00 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 N N N 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 -0.076597 -0.430268 -0.027625 -0.037158 -0.436819 -0.451720 -0.405568 -0.356418 -0.302090 0.366498 -0.710257 0.304296 -0.337989 -0.068799 -0.594834 0.383052 0.413135 -0.571979 -0.407416 -0.431169 -0.407172 -0.249117 -0.242198 0.213049 0.194721 0.241979 0.171266 0.239489 0.211458 0.202056 0.212734 0.179433 0.278594 0.185486 0.206466 0.235316 0.215810 0.217231 0.218550 0.200786 0.271441 0.229920 0.241210 0.248393 0.231458 0.231366 0.00000 -9.93288 -9.93124 -9.92674 -9.92381 -9.92324 -9.92095 -9.91793 -9.91542 -9.91231 -9.90744 -9.90707 -9.90647 -9.90477 -9.90175 -9.90144 -9.89748 -9.89595 -9.88952 -0.87645 -0.85051 -0.84150 -0.78958 -0.74628 -0.73217 -0.71281 -0.69741 -0.68171 -0.67430 -0.66778 -0.64655 -0.59930 -0.58909 -0.58042 -0.56251 -0.54932 -0.54085 -0.53395 -0.50948 -0.49512 -0.48085 -0.47106 -0.45211 -0.43518 -0.42447 -0.42047 -0.41436 -0.40805 -0.40422 -0.39795 -0.39480 -0.38830 -0.38339 -0.37633 -0.37089 -0.36505 -0.36237 -0.35511 -0.33956 -0.33772 -0.33507 -0.33165 -0.32498 -0.31965 -0.31277 -0.30389 -0.29878 -0.29367 -0.29323 -0.28767 -0.28243 -0.27377 -0.25014 -0.22001 -0.20128 -0.18847 -0.17507 -0.16736 -0.08706 -0.04253 -0.02838 0.00231 0.02291 0.03870 0.07019 0.07637 0.08573 0.09480 0.09524 0.10120 0.10748 0.10906 0.11628 0.11782 0.12694 0.12939 0.13252 0.13331 0.13689 0.14045 0.14403 0.14755 0.14910 0.15120 0.16098 0.16581 0.17076 0.17438 0.17781 0.18498 0.18672 0.18981 0.19735 0.20202 0.20679 0.20956 0.21791 0.22415 0.22629 0.22965 0.23585 0.23782 0.24511 0.25077 0.25682 0.26012 0.26501 0.26890 0.27771 0.28058 0.28971 0.29139 0.29388 0.30247 0.30588 0.31316 0.31374 0.31833 0.32643 0.33088 0.33592 0.34049 0.34409 0.35394 0.35677 0.36038 0.36704 0.36852 0.37123 0.37638 0.38378 0.38642 0.38983 0.39335 0.39760 0.39989 0.40509 0.40993 0.41452 0.42308 0.42566 0.43080 0.43680 0.44006 0.44603 0.45874 0.46203 0.46558 0.47770 0.47928 0.48223 0.49014 0.50122 0.51548 0.52713 0.53915 0.54547 0.55391 0.55697 0.56996 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|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 1.15941 0.83086 0.83162 0.75817 0.89943 1.10622 1.00161 0.05486 0.28642 0.13473 1.15906 0.83118 0.80994 0.75982 0.94952 0.97871 1.19828 0.12357 0.14874 0.47308 1.15978 0.83027 0.88732 0.76285 1.04692 1.00551 0.86569 0.08736 0.09393 0.29608 1.17435 0.81408 0.73013 0.57173 0.76274 0.91664 0.91270 -0.02537 0.10189 0.08361 1.17430 0.81419 0.72388 0.62214 0.87303 0.92263 0.86397 0.09576 0.23517 0.10494 1.17434 0.81411 0.72765 0.66924 0.80253 0.88579 0.94191 0.06901 0.13751 0.24328 1.17428 0.81422 0.72280 0.63124 0.85821 0.88272 0.92225 0.08467 0.12999 0.18020 1.17433 0.81421 0.73076 0.63175 0.92915 0.89768 0.80280 0.15929 0.13816 0.07694 1.17436 0.81424 0.73426 0.60646 0.87240 0.83770 0.91134 0.05279 0.12668 0.16442 1.17440 0.81395 0.76751 0.29967 0.88588 0.91143 0.77153 -0.10151 -0.06315 0.18681 1.17424 0.81434 0.72521 0.68669 0.86676 0.92363 0.91857 0.13568 0.22536 0.23132 1.17428 0.81375 0.74387 0.49168 0.89731 0.92153 0.80382 -0.12598 -0.25056 0.22490 1.17425 0.81412 0.74057 0.52893 0.93047 0.89468 0.83139 0.13236 -0.00007 0.29059 1.17438 0.81378 0.76020 0.42471 0.93297 0.86281 0.78128 -0.00182 0.10085 0.22189 1.17431 0.81389 0.74284 0.59886 0.92082 0.92477 0.78260 0.18400 0.18309 0.27362 1.17434 0.81379 0.75291 0.45699 0.91791 0.91718 0.77312 -0.20901 -0.18421 0.19621 1.17435 0.81381 0.75497 0.45123 0.91568 0.92244 0.76985 -0.19628 -0.22824 0.20795 1.17436 0.81389 0.75125 0.59012 0.93083 0.93300 0.75206 0.26450 0.11456 0.23669 1.17443 0.81408 0.76776 0.51237 0.87890 0.95675 0.74196 0.15562 0.16581 0.22733 1.17438 0.81401 0.75229 0.54883 0.93582 0.91472 0.76280 0.15125 0.12551 0.25552 1.17438 0.81400 0.75355 0.54932 0.91610 0.93787 0.75651 0.11452 0.14678 0.24795 1.17441 0.81414 0.75370 0.53332 0.91591 0.93192 0.75615 -0.01619 0.13553 0.24807 1.17441 0.81415 0.75387 0.53581 0.93311 0.91582 0.75488 0.13633 -0.02333 0.24746 0.51487 0.25278 0.51183 0.29527 0.51494 0.24045 0.50861 0.33587 0.51514 0.24569 0.51191 0.27861 0.51286 0.28599 0.51825 0.26692 0.50983 0.32107 0.49989 0.20635 0.51137 0.31164 0.51671 0.27536 0.50827 0.26142 0.51271 0.27236 0.50940 0.27504 0.51604 0.25791 0.51972 0.28308 0.51158 0.22058 0.51776 0.25296 0.51679 0.24642 0.51564 0.23898 0.51616 0.25679 0.51601 0.25613 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 N N N 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 -0.063319 -0.431905 -0.035703 -0.042486 -0.430008 -0.465366 -0.400576 -0.355084 -0.294645 0.353480 -0.701806 0.305385 -0.337297 -0.071067 -0.598815 0.390757 0.414241 -0.561258 -0.395008 -0.435130 -0.410986 -0.246951 -0.242505 0.232358 0.192896 0.244610 0.155527 0.239167 0.209476 0.201149 0.214825 0.169100 0.293758 0.176989 0.207936 0.230312 0.214932 0.215564 0.226052 0.197194 0.267838 0.229288 0.236799 0.245381 0.227049 0.227850 0.00000 -1.66258975e+00 1.56847166e+00 4.48678267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2259 3.9867 1.1404 5.9205 -121.8426 -135.2688 -141.9555 5.9767 -3.0959 -1.3991 11.1797 -2.2465 -8.9332 5.9767 -3.0959 -1.3991 89.4362 17.1526 -5.5827 -0.3420 39.7383 4.4175 -8.5600 -7.2787 -1.1149 6.4480 -11580.6334 -2362.6844 -587.4018 2.0629 105.0396 206.3523 77.5639 230.7001 71.4454 -2415.9561 -2268.1291 -532.5696 -16.1231 101.4898 -33.7112 0 -938.9155757 9.816E-9 4.495E-5 8.311817,-1.6702237,-6.6415932,4.443507,-2.3016963,-1.0402096 C01 [X(C20H23N3)] -1.6625898 1.5684717 0.4486783 @ -0.000018044 0.000002785 0.000021308 -0.000059542 -0.000050283 -0.000015615 0.000120923 0.000013801 -0.000011387 0.000069311 0.000064331 -0.000021574 -0.000001835 -0.000024873 0.000084309 -0.000016333 -0.000034841 -0.000005125 -0.000015548 -0.000010374 -0.000012139 0.000008689 -0.000039345 -0.000006150 0.000020433 -0.000006640 -0.000007098 0.000012913 0.000062287 -0.000034287 -0.000043737 -0.000027567 0.000008709 -0.000008716 0.000064087 0.000017626 0.000066030 -0.000038871 0.000018829 0.000043688 -0.000027782 0.000009103 -0.000034187 -0.000121359 -0.000014080 0.000001980 0.000121957 0.000003756 0.000130624 -0.000031504 -0.000005016 -0.000054402 0.000072387 0.000009747 -0.000196993 0.000023389 0.000028106 -0.000114295 -0.000094746 -0.000003907 -0.000096533 -0.000104769 0.000000967 0.000152786 -0.000059192 -0.000016328 -0.000060584 0.000156600 0.000016864 -0.000009888 -0.000054246 -0.000019878 -0.000011737 0.000003565 -0.000016614 -0.000000836 0.000009590 -0.000014487 -0.000009210 0.000026974 -0.000008926 0.000010800 0.000021893 -0.000017006 0.000006709 0.000005140 0.000003150 0.000012207 0.000018933 -0.000004895 0.000003997 0.000003627 0.000002515 0.000001504 0.000009777 0.000012997 0.000001697 0.000011806 0.000008286 -0.000005420 0.000014806 -0.000002677 0.000001266 -0.000004860 -0.000023002 0.000006391 0.000011089 -0.000006703 0.000012953 0.000019540 -0.000035820 0.000023523 -0.000018658 0.000001070 0.000001384 0.000004440 0.000011560 0.000024370 0.000006962 0.000020324 -0.000005601 -0.000017843 0.000013842 0.000019013 0.000000125 0.000015142 0.000037384 0.000015080 -0.000005915 0.000012139 0.000035824 0.000006579 -0.000034571 -0.000001725 -0.000001351 -0.000004702 -0.000031318 -0.000004805 282.23409999999984 AuxInfo=1/0/N:11,9,22,23,7,20,21,5,13,19,8,15,18,6,16,17,4,12,10,14,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2/rA:46NNN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s7;s1;s2;s9;s10;s10;s3s12;s12;s15;s16;s14s17;s3s13;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s13;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000182807 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 282.23409999999984 0 1 AuxInfo=1/0/N:11,9,22,23,7,20,21,5,13,19,8,15,18,6,16,17,4,12,10,14,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2/rA:46NNN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s7;s1;s2;s9;s10;s10;s3s12;s12;s15;s16;s14s17;s3s13;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s13;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6787.inp" -scrdir="/scratch/" chk=000182807-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 000182807 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 14 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000275 0.000070 0.056110 0.015509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.724994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1770.1887558402 276 644 276 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 282.23409999999984 AuxInfo=1/0/N:11,9,22,23,7,20,21,5,13,19,8,15,18,6,16,17,4,12,10,14,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2/rA:46NNN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s7;s1;s2;s9;s10;s10;s3s12;s12;s15;s16;s14s17;s3s13;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s13;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769715 0.000000 7.715585 4.297840 0.000000 2.496740 1.472268 5.289719 0.000000 2.941646 2.518383 5.817503 1.550908 0.000000 1.478662 2.453452 6.604128 1.546539 2.538029 0.000000 2.492011 3.860095 7.134266 2.536357 1.544083 2.925869 0.000000 1.484984 4.283285 8.108104 2.938370 2.539859 2.449425 1.541991 0.000000 1.487477 4.901297 8.948703 3.824349 4.363388 2.451962 3.840120 2.486211 0.000000 4.974841 1.383998 2.913867 2.536115 3.337007 3.753027 4.734414 5.435037 6.166513 0.000000 2.531030 6.230192 10.093292 5.001278 5.349392 3.827606 4.437834 3.092628 1.539552 7.420172 0.000000 6.213530 2.465894 2.518913 3.859328 4.621986 4.862663 6.091120 6.716675 7.279101 1.466027 8.626345 0.000000 5.365704 2.452463 2.464543 2.996248 3.552873 4.421980 4.752196 5.718269 6.680897 1.409165 7.739601 2.456946 0.000000 7.460567 3.774753 1.399287 5.040683 5.688236 6.182063 7.129923 7.923598 8.586850 2.504712 9.868686 1.461965 2.792670 0.000000 6.501922 2.933293 3.778875 4.401860 5.206053 5.047278 6.677983 7.061548 7.370911 2.536071 8.826897 1.412998 3.778680 2.475968 0.000000 7.882941 4.352672 4.270098 5.821316 6.578927 6.415991 8.069226 8.447325 8.681574 3.838189 10.159782 2.477061 4.932092 2.872110 1.419602 0.000000 8.896609 5.204927 3.723743 6.660846 7.362140 7.463624 8.874675 9.431091 9.802185 4.341301 11.232078 2.876635 5.107140 2.475366 2.479701 1.457263 0.000000 8.679782 4.943506 2.405923 6.304925 6.953855 7.330500 8.435475 9.169344 9.725384 3.798782 11.067659 2.479749 4.206955 1.414337 2.832768 2.475396 1.416010 0.000000 6.778129 3.742433 1.344457 4.422841 4.885142 5.830137 6.066151 7.115499 8.080835 2.455742 9.113159 2.796779 1.427535 2.329563 4.206432 5.046195 4.803981 3.613767 0.000000 8.496616 5.273535 5.708896 6.689917 7.445167 7.024010 8.891314 9.083687 9.113868 5.038022 10.635713 3.801266 6.245768 4.311646 2.501966 1.439930 2.494474 3.782087 6.465471 0.000000 10.268583 6.613430 4.907390 8.077450 8.761856 8.818286 10.282499 10.811432 11.115428 5.782582 12.568341 4.317552 6.516699 3.802815 3.786877 2.494551 1.441392 2.502373 6.096613 2.845811 0.000000 9.886176 6.626971 6.497284 8.059533 8.789423 8.412910 10.254047 10.471037 10.480123 6.278171 12.003186 4.940246 7.394606 5.146709 3.769050 2.463186 2.858109 4.273778 7.427598 1.392272 2.456187 0.000000 10.702419 7.208599 6.156812 8.678081 9.382647 9.227321 10.891363 11.270011 11.414886 6.594162 12.912942 5.149822 7.511410 4.939245 4.276451 2.857113 2.463898 3.767653 7.267681 2.456092 1.391743 1.438935 0.000000 2.728712 2.107190 5.129074 1.106631 2.180791 2.151753 2.793927 3.317439 4.056460 2.725250 5.020118 4.144056 2.726163 5.124468 4.916255 6.314966 6.996378 6.465348 4.098452 7.301351 8.429601 8.639429 9.143658 0.000000 3.361368 2.729445 6.197916 2.174085 1.109585 2.809124 2.184894 2.824216 4.604553 3.655892 5.708680 4.706651 4.168641 5.866195 5.037427 6.340579 7.236724 7.004413 5.447380 7.055804 8.576282 8.386046 9.073801 3.086897 0.000000 3.941141 2.798911 5.193346 2.193917 1.105303 3.502081 2.200103 3.508734 5.400765 3.150853 6.312700 4.416259 3.036479 5.254466 5.220495 6.535911 7.123738 6.549589 4.211078 7.543840 8.520830 8.830132 9.268036 2.519628 1.780605 0.000000 2.166637 2.669280 6.967083 2.182315 2.817890 1.127977 3.354072 2.754974 2.794844 4.053274 4.275120 4.947982 4.960217 6.360018 4.859417 6.155749 7.335679 7.386435 6.340814 6.581339 8.626812 7.963591 8.896155 3.080292 2.625767 3.826931 0.000000 2.111972 2.686595 6.596135 2.176823 3.494721 1.105734 3.923442 3.399107 2.626176 3.856595 3.997287 4.826977 4.576688 6.122876 4.938360 6.245474 7.293338 7.207248 5.906548 6.813428 8.611860 8.174329 8.991208 2.460144 3.816266 4.340664 1.801308 0.000000 2.764498 4.205412 7.064165 2.824833 2.184788 3.346914 1.107055 2.167630 4.109898 4.896379 4.477925 6.335481 4.634537 7.245171 7.091403 8.496291 9.190803 8.613602 5.877046 9.425391 10.623480 10.781290 11.330069 2.629055 3.100158 2.520368 4.048253 4.160286 0.000000 3.443720 4.689319 7.727508 3.502147 2.189214 3.921104 1.106329 2.177827 4.653017 5.481840 5.103008 6.780158 5.446530 7.760790 7.360055 8.709629 9.486913 9.039544 6.672071 9.514176 10.869981 10.851370 11.476654 3.817925 2.504642 2.557897 4.159589 4.965046 1.785640 0.000000 2.115047 5.329894 9.030515 3.931756 3.494909 3.395100 2.177198 1.103235 2.677459 6.437458 2.684394 7.759851 6.598136 8.929212 8.144619 9.536075 10.505403 10.204064 7.967878 10.173117 11.893753 11.561920 12.363884 4.122636 3.834166 4.348091 3.755123 4.213410 2.469538 2.519423 0.000000 2.157979 4.486475 8.482532 3.368448 2.830547 2.747290 2.187182 1.123610 2.806551 5.723178 3.575510 6.866625 6.206316 8.149272 7.024218 8.350985 9.428603 9.306559 7.604629 8.847741 10.757133 10.217081 11.104337 4.025134 2.656657 3.846265 2.572654 3.747626 3.094665 2.487214 1.795074 0.000000 3.999466 1.020080 4.861026 2.128559 3.040926 2.561203 4.357449 4.534510 4.925274 2.071927 6.371732 2.625379 3.353231 4.070573 2.560060 3.929688 5.009196 5.030891 4.526214 4.624922 6.344232 6.010333 6.756816 2.960337 2.897403 3.482238 2.364160 2.736224 4.880052 5.130504 5.618014 4.510676 0.000000 2.163184 5.188206 9.410667 4.258987 4.643859 2.811645 4.214290 2.757385 1.121671 6.536534 2.186907 7.536210 7.215119 8.917601 7.449462 8.702220 9.919883 9.978329 8.630799 8.984767 11.182140 10.332529 11.364920 4.733279 4.616849 5.738756 2.689405 3.100240 4.725687 4.879228 3.012954 2.608748 5.010936 0.000000 2.097795 4.852776 8.777060 3.984660 4.865448 2.560831 4.589565 3.408576 1.106907 6.061040 2.164597 7.070979 6.637163 8.363640 7.102371 8.358249 9.476531 9.443857 7.986602 8.754183 10.753143 10.090513 11.024087 4.120197 5.149461 5.858885 2.982747 2.245734 4.763056 5.512303 3.705077 3.752651 4.836388 1.787822 0.000000 2.745039 6.290321 9.854746 5.009884 5.435400 4.049384 4.482125 3.405658 2.181950 7.350511 1.104134 8.621068 7.492111 9.764359 8.971725 10.327074 11.298075 11.013375 8.805686 10.920865 12.662094 12.288285 13.105626 4.785084 5.990458 6.285696 4.738912 4.124083 4.249289 5.214288 2.953770 4.155175 6.587958 3.106167 2.542760 0.000000 2.896945 6.656659 10.541687 5.347355 5.377833 4.299534 4.252400 2.895985 2.211430 7.858376 1.104436 9.108273 8.132830 10.350914 9.334770 10.687765 11.761894 11.576556 9.519119 11.172130 13.113027 12.550995 13.466679 5.441265 5.668683 6.320757 4.634036 4.705464 4.365783 4.697778 2.178912 3.275519 6.806869 2.536958 3.103052 1.790391 0.000000 3.470752 7.034036 10.941772 5.907238 6.355735 4.606311 5.512298 4.113396 2.180295 8.248746 1.105362 9.378568 8.646580 10.649869 9.472315 10.754233 11.877986 11.795874 10.012547 11.126091 13.172349 12.466391 13.436707 5.948537 6.644984 7.347838 4.944938 4.606119 5.580348 6.161891 3.714786 4.443690 7.080790 2.538489 2.456981 1.793140 1.779839 0.000000 4.830980 2.738656 3.417477 2.699945 3.096421 4.155421 4.034050 5.093710 6.209771 2.187544 7.111689 3.468670 1.092568 3.882262 4.706819 5.940410 6.189984 5.295969 2.174081 7.203736 7.605032 8.401493 8.577971 2.162639 3.939621 2.551757 4.853369 4.418404 3.735665 4.735456 5.867379 5.723749 3.744981 6.839834 6.264966 6.780326 7.446608 8.072208 0.000000 5.846430 2.648452 4.700606 4.017036 4.860007 4.374369 6.258012 6.435624 6.588422 2.805683 8.088191 2.193654 4.194480 3.486298 1.098389 2.151300 3.458369 3.930439 4.910987 2.690378 4.643808 4.077010 4.884942 4.694556 4.571803 5.097013 4.022380 4.272685 6.777747 6.958649 7.521859 6.297674 1.938748 6.561069 6.327036 8.337037 8.592056 8.678380 4.959831 0.000000 9.594812 5.887813 2.575052 7.186422 7.781964 8.288034 9.236935 10.060616 10.681399 4.651384 11.982300 3.458725 4.800947 2.147959 3.927447 3.479542 2.189686 1.095130 3.912390 4.679263 2.761136 4.940137 4.145506 7.250600 7.891057 7.274438 8.403501 8.163569 9.341628 9.810143 11.071456 10.246692 6.060696 10.982214 10.399030 11.868458 12.488414 12.732029 5.854923 5.025326 0.000000 7.286838 4.625374 2.073922 5.066769 5.397790 6.505846 6.400733 7.555256 8.625812 3.439591 9.524127 3.894585 2.178254 3.315524 5.303865 6.109434 5.758677 4.477208 1.097810 7.537437 6.979520 8.456809 8.210625 4.574247 6.076219 4.618489 7.117363 6.610807 6.052131 6.945785 8.310101 8.143302 5.486415 9.258078 8.570951 9.114204 9.894150 10.456658 2.477207 5.997622 4.570826 0.000000 7.981614 5.099099 6.340537 6.417773 7.178964 6.535262 8.550267 8.578808 8.472592 5.158149 10.008141 4.142843 6.481395 4.950906 2.733658 2.191062 3.485293 4.661847 6.922453 1.097097 3.942907 2.164377 3.454822 7.127397 6.704838 7.429210 5.970971 6.329164 9.160411 9.176121 9.653479 8.257438 4.295278 8.244621 8.119937 10.381132 10.534669 10.438097 7.344093 2.458278 5.632552 8.016729 0.000000 11.068692 7.358941 5.008654 8.798275 9.447719 9.642874 10.966506 11.592646 11.975568 6.389297 13.397435 4.954560 6.933342 4.142754 4.664227 3.483235 2.189179 2.732264 6.297334 3.942128 1.096323 3.455680 2.165817 9.064173 9.326570 9.105925 9.522909 9.440586 11.241121 11.535182 12.662599 11.593277 7.197405 12.098823 11.615416 13.431058 13.941281 14.032749 8.024313 5.602335 2.535189 7.061085 5.039224 0.000000 10.466372 7.409420 7.580168 8.799718 9.523449 9.010182 10.950945 11.058010 10.946543 7.196042 12.478804 5.917953 8.373789 6.218890 4.661098 3.458477 3.953566 5.369327 8.479134 2.162682 3.439383 1.095594 2.194976 9.437779 9.045102 9.642764 8.469399 8.755541 11.535840 11.535510 12.139145 10.725410 6.699752 10.709708 10.541635 12.834376 13.026244 12.872562 9.352462 4.783151 6.017948 9.520631 2.498712 4.350159 0.000000 11.785834 8.304206 7.066559 9.773642 10.465703 10.309374 11.977839 12.354254 12.473318 7.674090 13.975802 6.222426 8.553700 5.917933 5.372020 3.952593 3.459302 4.660673 8.233751 3.439294 2.162090 2.194657 1.095624 10.234253 10.138687 10.335897 9.959876 10.057744 12.420850 12.548326 13.449224 12.168979 7.844582 12.402887 12.065026 14.176892 14.536347 14.478058 9.628481 5.960568 4.858584 9.136703 4.348604 2.501567 2.513567 0.000000 C20H23N3 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 0 282.23409999999984 AuxInfo=1/0/N:11,9,22,23,7,20,21,5,13,19,8,15,18,6,16,17,4,12,10,14,3,2,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,12.3,13.3,15.3,16.3,18.3,19.3,20.3,21.2/rA:46NNN2CCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s1s7;s1;s2;s9;s10;s10;s3s12;s12;s15;s16;s14s17;s3s13;s16;s17;s20;s21s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s11;s11;s11;s13;s15;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5205525 0.1072796 0.0935153 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= 17020 NPrTT= 86457 LenC2= 13960 LenP2D= 43442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.85D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 263 264 264 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -938.570638185554 -938.695394250831 -0.124756065277 -938.812882598106 -0.117488347275 -937.932434388379 0.880448209727 -938.801365776111 -0.868931387732 -938.914733649772 -0.113367873661 -938.915304202842 -0.000570553069 -938.915469763003 -0.000165560161 -938.915533341278 -0.000063578275 -938.915537619574 -0.000004278295 -938.915427483697 0.000110135877 -938.915438059408 -0.000010575710 -938.915435774867 0.000002284540 -938.915438233163 -0.000002458296 -938.915438325451 -0.000000092288 -938.915438326804 -0.000000001353 -938.915438326920 -0.000000000116 -938.915438326937 -0.000000000017 -938.915438327 18 9.340555962464e+02 -5.720584429971e+03 2.077424639558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.02D+03 1.84D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.22D+02 3.56D+00. 138 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.50D+00 1.07D-01. 138 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.56D-04 1.83D-03. 85 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 9.28D-08 2.58D-05. 8 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 9.11D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.91D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 647 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.513 38.730 273.689 -0.966 -14.738 134.869 678.256 68.826 613.087 2.805 -62.339 222.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6620.600S 2017-10-16T16:36:07.000+02:00 -14.02653 -13.99759 -13.97324 -9.96087 -9.94817 -9.93287 -9.93123 -9.92674 -9.92381 -9.92322 -9.92093 -9.91791 -9.91540 -9.91230 -9.90742 -9.90705 -9.90645 -9.90476 -9.90174 -9.90143 -9.89747 -9.89592 -9.88951 -0.87644 -0.85050 -0.84149 -0.78957 -0.74627 -0.73216 -0.71281 -0.69740 -0.68171 -0.67429 -0.66777 -0.64654 -0.59930 -0.58908 -0.58041 -0.56250 -0.54931 -0.54084 -0.53394 -0.50947 -0.49511 -0.48084 -0.47105 -0.45209 -0.43518 -0.42446 -0.42046 -0.41436 -0.40804 -0.40422 -0.39794 -0.39479 -0.38829 -0.38338 -0.37632 -0.37089 -0.36504 -0.36236 -0.35512 -0.33956 -0.33771 -0.33506 -0.33164 -0.32497 -0.31965 -0.31277 -0.30389 -0.29878 -0.29367 -0.29322 -0.28767 -0.28242 -0.27375 -0.25013 -0.22001 -0.20127 -0.18846 -0.17507 -0.16735 -0.08705 -0.04251 -0.02837 0.00232 0.02292 0.03871 0.07019 0.07638 0.08573 0.09481 0.09525 0.10122 0.10749 0.10907 0.11630 0.11783 0.12696 0.12940 0.13254 0.13332 0.13690 0.14045 0.14404 0.14756 0.14910 0.15121 0.16098 0.16582 0.17077 0.17440 0.17782 0.18499 0.18673 0.18981 0.19736 0.20202 0.20682 0.20960 0.21794 0.22418 0.22630 0.22967 0.23586 0.23785 0.24513 0.25082 0.25686 0.26023 0.26504 0.26899 0.27775 0.28062 0.28983 0.29140 0.29392 0.30248 0.30592 0.31317 0.31381 0.31835 0.32650 0.33091 0.33596 0.34051 0.34410 0.35401 0.35679 0.36040 0.36704 0.36856 0.37128 0.37642 0.38381 0.38648 0.38995 0.39344 0.39766 0.39991 0.40511 0.40994 0.41452 0.42311 0.42563 0.43083 0.43680 0.44004 0.44604 0.45876 0.46203 0.46558 0.47770 0.47929 0.48223 0.49014 0.50122 0.51549 0.52713 0.53915 0.54548 0.55392 0.55698 0.56994 0.57546 0.59288 0.59939 0.61257 0.62007 0.63584 0.64133 0.66282 0.66954 0.68635 0.69501 0.69968 0.72108 0.75706 0.76686 0.77743 0.79402 0.82173 0.83743 0.83950 0.84846 0.86347 0.87548 0.90632 0.91133 0.91783 0.93892 0.94537 0.94980 0.96379 0.97141 0.98071 0.99189 0.99781 1.00028 1.00621 1.02783 1.03427 1.05113 1.05284 1.06402 1.06527 1.07926 1.10293 1.11877 1.13584 1.13989 1.15000 1.15239 1.16664 1.18350 1.18751 1.19584 1.22128 1.22468 1.24880 1.26182 1.26740 1.29864 1.31798 1.37118 1.38347 1.39852 1.43188 1.46023 1.47654 1.51562 1.55394 1.60762 22.27052 22.45617 22.47704 22.51552 22.55226 22.56576 22.56981 22.57252 22.61130 22.61369 22.63846 22.65278 22.65621 22.68112 22.69226 22.70125 22.73732 22.77028 22.78266 22.80895 31.53843 31.55175 31.57464 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 N N N 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 -0.063193 -0.432058 -0.035843 -0.042520 -0.429751 -0.465335 -0.400745 -0.355198 -0.294628 0.353664 -0.701827 0.305222 -0.337316 -0.070776 -0.598890 0.390882 0.414342 -0.561342 -0.394921 -0.435267 -0.410989 -0.246921 -0.242543 0.232374 0.192839 0.244561 0.155486 0.239164 0.209530 0.201184 0.214850 0.169068 0.293780 0.176975 0.207943 0.230319 0.214938 0.215557 0.226008 0.197202 0.267856 0.229259 0.236824 0.245375 0.227015 0.227848 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 N N N C C C C C C C C C C C C C C C C C C C C -0.063193 -0.138278 -0.035843 0.189854 0.007649 -0.070685 0.009969 0.028720 0.090290 0.353664 -0.041014 0.305222 -0.111309 -0.070776 -0.401688 0.390882 0.414342 -0.293486 -0.165662 -0.198443 -0.165614 -0.019907 -0.014695 0.00000 1.68010891e+00 -1.52446843e+00 5.27812271e-01 3.80512593e+02 3.87303115e+01 2.73688585e+02 -9.66221962e-01 -1.47383753e+01 1.34869300e+02 -12.5777 -3.8343 -0.0006 0.0002 0.0004 4.4027 24.1856 26.9446 42.6692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1202 26.9093 42.6204 62.2575 79.4160 96.5879 124.1180 137.7876 171.9386 184.3568 202.8361 231.1123 247.8340 255.7318 277.2966 290.2077 308.3823 352.0860 384.1342 388.9534 398.3910 413.0200 418.6735 454.1449 472.4415 476.9557 493.0718 508.3936 543.9907 574.4223 581.6925 602.3093 621.7105 628.3076 661.6221 731.7716 753.2634 755.7964 767.9542 781.0569 797.1121 802.5209 814.7982 828.8825 846.8721 853.7780 863.8683 883.3873 905.3036 908.4940 923.4915 944.8231 947.1338 956.6852 966.1059 979.0863 988.7577 1013.9551 1018.5578 1054.5653 1068.2477 1080.6701 1092.7473 1111.8146 1118.6019 1133.7644 1145.5007 1151.5777 1160.3653 1168.2780 1171.5870 1193.3410 1230.4760 1235.4385 1244.5966 1262.3047 1274.9493 1280.6131 1285.0467 1303.2539 1309.0261 1316.9751 1326.2972 1337.5095 1344.5722 1352.1070 1357.6874 1364.4451 1372.6511 1389.0335 1396.0117 1396.5964 1416.8911 1435.4890 1445.0252 1457.9243 1458.1918 1466.2122 1469.6952 1471.1462 1472.7630 1476.9015 1491.7422 1503.2306 1546.4158 1559.6404 1577.8470 1609.0814 1639.1060 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