Gaussian 09 GINC-KIMIK2156 CBGUSER 000151454 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:12,16,19,13,17,8,10,11,7,18,15,20,14,9,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s5;s6s8;s7s9;s3;s5;s9;s14;s13s15;s14;s15;s17;s2s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28611.inp" -scrdir="/scratch/" chk=000151454.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 6 37 20 42 4 6 7 12 5 8 21 9 13 22 10 23 11 24 25 10 26 27 11 14 28 29 30 31 32 33 34 35 16 36 15 17 16 18 38 19 39 20 40 20 41 1.4246 0.971 1.361 0.9726 1.5466 1.5431 1.5367 1.5509 1.533 1.5268 1.1012 1.5641 1.5102 1.0979 1.5427 1.0942 1.5405 1.0971 1.0966 1.5416 1.0949 1.0958 1.5468 1.5248 1.1025 1.0957 1.0954 1.0963 1.097 1.0943 1.0966 1.0929 1.3408 1.0853 1.4143 1.4014 1.4686 1.4004 1.0843 1.3966 1.0856 1.3934 1.088 1.3922 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 20 4 4 4 6 6 7 3 3 3 5 5 8 4 4 4 9 9 13 1 1 1 3 3 10 3 3 3 11 11 24 4 4 4 10 10 26 5 5 5 11 11 14 6 6 6 8 8 29 7 7 7 9 9 31 3 3 3 33 33 34 5 5 16 9 9 15 14 14 16 13 13 15 14 14 19 15 15 20 17 17 20 2 2 18 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 37 42 6 7 12 7 12 12 5 8 21 8 21 21 9 13 22 13 22 22 3 10 23 10 23 23 11 24 25 24 25 25 10 26 27 26 27 27 11 14 28 14 28 28 8 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 16 36 36 15 17 17 16 18 18 15 38 38 19 39 39 20 40 40 20 41 41 18 19 19 109.3924 108.9516 100.3364 108.1819 114.371 116.4791 108.0833 109.3517 112.0572 103.3573 109.3498 119.1154 106.2993 106.3213 108.0402 113.6508 109.237 110.2437 109.7656 105.8615 111.0823 108.9773 107.4604 104.2061 113.159 111.9305 111.9312 110.4713 110.5127 107.8143 109.6017 106.3191 104.4193 111.9437 111.6412 110.917 110.4911 107.4714 111.7346 110.1632 107.7191 116.2729 105.6676 104.5951 106.5189 110.6211 111.9791 109.0275 110.8407 107.8394 112.8107 110.125 107.4888 110.0875 109.9107 106.1727 112.7508 110.0596 112.9542 106.8724 106.8472 107.003 121.4932 119.551 118.8876 117.978 123.1615 118.7389 120.0766 120.2047 119.7184 120.1604 120.8077 118.9739 120.6172 121.3652 118.0156 120.1712 120.0806 119.7468 120.2809 119.4844 120.2324 120.0162 120.0018 119.9819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D148 37 37 37 42 42 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 7 7 7 3 3 3 8 8 8 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 13 13 13 22 22 22 4 4 9 9 22 22 1 1 1 3 3 3 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 14 14 14 28 28 28 5 5 11 11 28 28 5 5 36 36 9 9 17 17 9 9 15 15 14 14 18 18 14 14 16 16 14 14 39 39 15 15 40 40 17 17 41 41 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 10 23 18 19 5 8 21 5 8 21 5 8 21 1 10 23 1 10 23 1 10 23 11 24 25 11 24 25 11 24 25 33 34 35 33 34 35 33 34 35 9 13 22 9 13 22 9 13 22 10 26 27 10 26 27 10 26 27 11 14 28 11 14 28 11 14 28 16 36 16 36 16 36 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 15 17 15 17 15 17 15 38 15 38 16 18 16 18 19 39 19 39 13 38 13 38 20 40 20 40 20 41 20 41 2 19 2 19 2 18 2 18 -72.2412 42.008 163.4873 0.0669 179.9641 175.383 45.9035 -67.0207 -62.1409 168.3796 55.4554 59.9784 -69.5011 177.5747 77.6399 -39.5609 -161.3853 -38.7967 -155.9975 82.1781 -162.3072 80.492 -41.3324 56.0355 -64.1194 178.4998 168.0346 47.8797 -69.5011 -69.1122 170.7329 53.3521 57.9895 177.2105 -63.2694 -52.8122 66.4088 -174.0711 179.4677 -61.3113 58.2088 61.1752 -176.1474 -58.188 -178.0953 -55.4179 62.5415 -58.2279 64.4494 -177.5912 -34.3995 -154.4661 84.9983 -159.4322 80.5012 -40.0343 80.7117 -39.3549 -159.8905 -54.6649 174.4899 60.9661 -179.4007 49.7541 -63.7697 64.3634 -66.4818 179.9944 -154.662 28.3748 -33.2056 149.8312 85.4465 -91.5167 -99.4624 142.1825 21.8611 19.1863 -99.1688 140.5098 141.8197 23.4645 -96.8569 -52.5858 70.846 -173.9095 69.1088 -167.4595 -52.2149 -175.5678 -52.136 63.1085 9.3635 128.7604 -112.6831 130.1167 -110.4864 8.0701 -110.8084 8.5885 127.145 51.6144 -71.8382 171.5535 179.2484 55.7958 -60.8125 -65.264 171.2834 54.6751 -36.9346 147.1298 -165.338 18.7264 78.5741 -97.3615 -0.6365 -177.838 176.3463 -0.8552 3.8037 -176.0093 179.9236 0.1106 176.4443 -3.0338 0.538 -178.9401 17.2177 -165.5297 -162.9683 14.2843 -0.5966 179.8359 179.5897 0.0222 -0.7071 179.8392 178.7881 -0.6655 -179.6683 0.4344 -0.0994 -179.9966 -179.6825 0.2148 -0.2329 179.6643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 12174 LenP2D= 39755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.91D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00247 0.00339 0.00457 0.00592 0.00789 0.01085 0.01267 0.01495 0.01550 0.01717 0.01756 0.01894 0.02101 0.02112 0.02128 0.02159 0.02169 0.02178 0.02191 0.02208 0.02424 0.02572 0.03501 0.03561 0.03760 0.04133 0.04297 0.04451 0.04659 0.04714 0.04844 0.04868 0.05130 0.05184 0.05293 0.05484 0.05527 0.05636 0.05739 0.05819 0.05922 0.06350 0.06959 0.07302 0.07468 0.07593 0.08045 0.08264 0.08351 0.10155 0.11122 0.12068 0.13397 0.13878 0.14885 0.15734 0.15955 0.15985 0.15999 0.16000 0.16007 0.16031 0.16085 0.16211 0.16513 0.17097 0.18670 0.19164 0.20010 0.21372 0.21967 0.22477 0.22995 0.23583 0.24710 0.24866 0.26223 0.26729 0.27185 0.27564 0.27982 0.28337 0.28657 0.29053 0.29211 0.29533 0.30356 0.33397 0.33543 0.33880 0.34006 0.34041 0.34060 0.34107 0.34111 0.34158 0.34169 0.34228 0.34292 0.34316 0.34425 0.34567 0.34870 0.35045 0.35218 0.35322 0.35409 0.35456 0.37154 0.40178 0.41969 0.44399 0.46009 0.46362 0.48063 0.50573 0.52940 0.53572 0.55403 RFO step: Lambda=-4.57368598D-07. 1 2 0.00073211 0.00000048 0.00000040 0.00000011 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 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 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 D148 2.79368 1.87390 2.66295 1.86921 2.95501 2.95468 2.92110 2.93801 2.91177 2.92956 2.11178 2.95426 2.87318 2.10647 2.95918 2.08343 2.93641 2.09261 2.09352 2.96684 2.08704 2.09052 2.93027 2.89669 2.11103 2.08743 2.08748 2.09438 2.09242 2.08744 2.09074 2.08502 2.57805 2.07406 2.70546 2.67015 2.78574 2.67890 2.07441 2.66937 2.06779 2.67001 2.07698 2.66720 2.06703 1.89836 1.93211 1.75677 1.90355 1.97084 2.03289 1.87265 1.92366 1.96254 1.81713 1.85904 2.09541 1.84278 1.87395 1.89364 1.98907 1.89078 1.91652 1.89732 1.87459 1.98196 1.95000 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1.96129 1.87773 1.87320 1.87290 2.11128 2.06830 2.10194 2.05485 2.16030 2.06551 2.07989 2.09693 2.10624 2.11288 2.10645 2.06251 2.12498 2.09306 2.06514 2.09781 2.08416 2.10112 2.08239 2.12216 2.07862 2.14312 2.04155 2.09852 -1.09230 0.95208 3.06656 -0.00017 -3.14003 3.08425 0.78919 -1.18836 -1.05184 2.93629 0.95874 1.09333 -1.20174 3.10390 1.42854 -0.69429 -2.82709 -0.62600 -2.74883 1.40156 -2.79059 1.36977 -0.76303 0.95908 -1.15911 3.08926 2.93119 0.81301 -1.22182 -1.21391 2.95109 0.91627 0.98433 3.07138 -1.13206 -0.93525 1.15179 -3.05165 3.11826 -1.07788 1.00187 1.03332 -3.10873 -1.02332 -3.10414 -0.96300 1.12241 -0.98682 1.15432 -3.04345 -0.56919 -2.68455 1.51438 -2.78395 1.38388 -0.70038 1.39735 -0.71802 -2.80227 -0.94719 3.07253 1.07555 -3.13168 0.88804 -1.10894 1.10543 -1.15803 3.12818 -2.70809 0.49525 -0.57937 2.62397 1.48062 -1.59922 -1.78651 2.38510 0.34019 0.35756 -1.75402 2.48426 2.48657 0.37500 -1.66991 -0.91609 1.22534 -3.03414 1.19460 -2.94716 -0.92345 -3.05676 -0.91534 1.10837 0.12826 2.23784 -1.96127 2.24915 -1.92446 0.15962 -1.94926 0.16032 2.24440 0.91048 -1.23977 3.01764 3.13681 0.98656 -1.03922 -1.09304 3.03990 1.01412 -0.68780 2.53152 -2.92785 0.29147 1.29593 -1.76793 -0.00351 -3.08838 3.07515 -0.00972 0.11149 -3.04759 -3.10351 0.02060 3.05702 -0.08295 -0.00640 3.13681 0.26718 -2.92975 -2.85683 0.22942 -0.01765 3.13843 3.10618 -0.02092 -0.01087 3.13674 3.12912 -0.00645 -3.13973 0.00007 -0.01277 3.12703 -3.12920 0.01408 0.00652 -3.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000028 0.004639 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.872526e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 6 37 20 42 4 6 7 12 5 8 21 9 13 22 10 23 11 24 25 10 26 27 11 14 28 29 30 31 32 33 34 35 16 36 15 17 16 18 38 19 39 20 40 20 41 1.4784 0.9916 1.4092 0.9891 1.5637 1.5635 1.5458 1.5547 1.5408 1.5503 1.1175 1.5633 1.5204 1.1147 1.5659 1.1025 1.5539 1.1074 1.1078 1.57 1.1044 1.1063 1.5506 1.5329 1.1171 1.1046 1.1046 1.1083 1.1073 1.1046 1.1064 1.1033 1.3642 1.0975 1.4317 1.413 1.4741 1.4176 1.0977 1.4126 1.0942 1.4129 1.0991 1.4114 1.0938 -DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 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 6 20 4 4 4 6 6 7 3 3 3 5 5 8 4 4 4 9 9 13 1 1 1 3 3 10 3 3 3 11 11 24 4 4 4 10 10 26 5 5 5 11 11 14 6 6 6 8 8 29 7 7 7 9 9 31 3 3 3 33 33 34 5 5 16 9 9 15 14 14 16 13 13 15 14 14 19 15 15 20 17 17 20 2 2 18 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 37 42 6 7 12 7 12 12 5 8 21 8 21 21 9 13 22 13 22 22 3 10 23 10 23 23 11 24 25 24 25 25 10 26 27 26 27 27 11 14 28 14 28 28 8 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 16 36 36 15 17 17 16 18 18 15 38 38 19 39 39 20 40 40 20 41 41 18 19 19 108.7678 110.7016 100.6557 109.0652 112.9211 116.4759 107.295 110.2173 112.445 104.1136 106.5154 120.0584 105.5833 107.3692 108.4976 113.965 108.3335 109.8084 108.7083 107.4059 113.5579 111.7269 102.7588 103.8982 112.4438 112.773 111.4871 109.0293 110.5484 109.7854 109.5024 106.3538 104.0372 112.348 110.6055 111.8882 111.1124 106.928 112.2628 110.7138 105.124 114.7729 106.9308 106.3086 106.8331 110.7953 109.1542 110.947 112.4806 106.6648 112.9907 110.2642 108.2998 109.3503 109.4057 106.3032 112.4943 109.5185 112.3712 107.5817 107.3232 107.3062 120.9738 118.5075 120.4224 117.7291 123.7727 118.3535 119.1744 120.1445 120.6733 121.059 120.6863 118.1771 121.7441 119.9202 118.3357 120.1848 119.4102 120.3998 119.3103 121.6022 119.0867 122.7798 116.9708 120.2493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 37 37 37 42 42 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 6 6 6 12 12 12 4 4 4 6 6 6 7 7 7 3 3 3 8 8 8 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 13 13 13 22 22 22 4 4 9 9 22 22 1 1 1 3 3 3 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 14 14 14 28 28 28 5 5 11 11 28 28 5 5 36 36 9 9 17 17 9 9 15 15 14 14 18 18 14 14 16 16 14 14 39 39 15 15 40 40 17 17 41 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 6 6 6 20 20 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 10 23 18 19 5 8 21 5 8 21 5 8 21 1 10 23 1 10 23 1 10 23 11 24 25 11 24 25 11 24 25 33 34 35 33 34 35 33 34 35 9 13 22 9 13 22 9 13 22 10 26 27 10 26 27 10 26 27 11 14 28 11 14 28 11 14 28 16 36 16 36 16 36 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 15 17 15 17 15 17 15 38 15 38 16 18 16 18 19 39 19 39 13 38 13 38 20 40 20 40 20 41 20 41 2 19 2 19 2 18 2 -62.689 54.429 175.5914 -0.0076 -179.9115 176.6747 45.1709 -68.1336 -60.3008 168.1953 54.8908 62.5955 -68.9084 177.7871 81.8272 -39.7675 -162.0195 -35.8848 -157.4795 80.2684 -159.9015 78.5038 -43.7482 54.9311 -66.44 176.9851 167.9285 46.5574 -70.0175 -69.5681 169.0608 52.4859 56.3197 175.9012 -64.942 -53.6747 65.9069 -174.9363 178.5724 -61.8461 57.3107 59.2528 -178.0802 -58.5978 -177.7986 -55.1317 64.3507 -56.5018 66.1652 -174.3524 -32.5571 -153.7728 86.8273 -159.4527 79.3316 -40.0684 80.1346 -41.0811 -160.481 -54.2798 176.013 61.6076 -179.4316 50.8612 -63.5441 63.3319 -66.3753 179.2194 -155.1075 28.4451 -33.1606 150.3921 84.8867 -91.5606 -102.3 136.7403 19.5696 20.5076 -100.4521 142.3771 142.5414 21.5817 -95.589 -52.4424 70.2634 -173.8059 68.488 -168.8062 -52.8755 -175.0982 -52.3924 63.5383 7.3067 128.1698 -112.4417 128.8289 -110.308 9.0805 -111.7322 9.1309 128.5194 52.133 -71.0805 172.8693 179.7113 56.4978 -59.5523 -62.6583 174.1282 58.078 -39.408 145.0452 -167.7677 16.6855 74.2498 -101.297 -0.2258 -176.9628 176.1537 -0.5833 6.3956 -174.6095 -177.8102 1.1846 175.1537 -4.7528 -0.3672 179.7264 15.3128 -167.8705 -163.6766 13.1401 -1.0159 179.8165 177.9637 -1.2038 -0.6267 179.717 179.2812 -0.3751 -179.8964 0.0044 -0.7372 179.1636 -179.2834 0.8102 0.3817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:12,16,19,13,17,8,10,11,7,18,15,20,14,9,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s5;s6s8;s7s9;s3;s5;s9;s14;s13s15;s14;s15;s17;s2s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.321745 0.000000 2.447897 8.546879 0.000000 2.942665 7.879942 1.546620 0.000000 4.366014 6.401976 2.554024 1.533038 0.000000 1.424568 9.993408 1.543145 2.372719 3.792037 0.000000 2.884522 8.059522 1.536661 2.497308 2.996829 2.618628 0.000000 3.260086 8.958945 2.411244 1.526769 2.637984 2.471576 3.774300 0.000000 4.647113 5.695393 2.993593 2.506337 1.564093 4.363802 2.571630 3.946562 0.000000 2.416306 10.252230 2.435067 2.424810 3.850286 1.542668 3.831773 1.541587 4.881804 0.000000 4.288601 6.578930 2.550075 2.930390 2.574994 3.956330 1.540531 4.383211 1.546757 4.895217 0.000000 3.756386 8.688999 1.550889 2.603239 3.104223 2.504452 2.519127 3.029953 3.691769 3.075165 3.096424 0.000000 5.340939 6.042757 3.914286 2.547210 1.510161 4.911255 4.405166 3.146836 2.522215 4.605486 3.900728 4.480495 0.000000 6.168696 4.173397 4.428397 3.860542 2.532920 5.851073 3.964290 5.157124 1.524832 6.263772 2.608751 4.844105 2.873948 0.000000 6.907453 3.664190 5.243268 4.316768 2.867607 6.569460 5.079733 5.352831 2.519691 6.676763 3.884552 5.641950 2.435765 1.414312 0.000000 6.476656 4.866927 5.016757 3.763630 2.488713 6.133407 5.223430 4.487065 2.867969 5.932689 4.380299 5.523153 1.340761 2.497773 1.468586 0.000000 7.063490 3.660366 5.299112 5.033458 3.799685 6.770578 4.534661 6.395368 2.574288 7.379857 3.012486 5.566737 4.266837 1.401433 2.422874 3.771477 0.000000 8.294677 2.385690 6.599076 5.710111 4.238026 7.956682 6.357914 6.694919 3.816116 8.052173 5.042338 6.887050 3.683050 2.440169 1.400442 2.481355 2.792759 0.000000 8.422113 2.384440 6.638038 6.263049 4.909377 8.118182 5.929699 7.545925 3.849676 8.636579 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13225 0.85951 0.94011 0.90313 1.28704 1.19347 0.99445 0.48991 0.39610 0.23451 1.13223 0.85950 0.94652 0.88110 1.06760 1.10426 1.31520 0.29643 0.28743 0.52339 1.17434 0.81387 0.72294 0.49960 0.86495 0.87026 0.85485 -0.08949 -0.03775 -0.10546 1.17429 0.81393 0.71953 0.58581 0.87455 0.86562 0.89701 0.05592 0.06313 0.12007 1.17426 0.81394 0.72207 0.60723 0.87461 0.86518 0.90933 0.07312 0.03293 0.14415 1.17441 0.81395 0.74041 0.59522 0.92403 0.91011 0.72839 0.13745 0.13957 0.03826 1.17425 0.81409 0.72028 0.65051 0.86025 0.89608 0.92170 0.09665 0.16459 0.22749 1.17423 0.81416 0.72043 0.62442 0.85801 0.90556 0.92228 0.09173 0.17742 0.29605 1.17428 0.81396 0.72045 0.58209 0.86459 0.86614 0.90339 0.02043 0.10189 0.14183 1.17426 0.81413 0.72302 0.62024 0.88644 0.85927 0.93275 0.12734 0.08582 0.31547 1.17425 0.81415 0.72019 0.63980 0.87207 0.88184 0.92217 0.10377 0.15124 0.22553 1.17420 0.81423 0.72154 0.72739 0.93124 0.92330 0.87401 0.26658 0.25473 0.15940 1.17440 0.81394 0.75463 0.51300 0.94232 0.91188 0.74999 -0.00563 0.13983 0.22650 1.17432 0.81373 0.74792 0.43886 0.90523 0.91728 0.78642 -0.06369 -0.19464 0.19518 1.17432 0.81380 0.75332 0.44291 0.92455 0.92232 0.77719 -0.16351 -0.19801 0.18773 1.17434 0.81394 0.74850 0.56193 0.94220 0.91340 0.78280 0.11745 0.13496 0.24912 1.17433 0.81396 0.75015 0.55521 0.92415 0.94875 0.76406 0.01505 0.18777 0.25615 1.17424 0.81397 0.73957 0.57471 0.92955 0.91559 0.82466 0.20202 0.19013 0.29530 1.17428 0.81407 0.74560 0.53775 0.93275 0.92184 0.80014 0.11006 0.12504 0.25280 1.17437 0.81396 0.77643 0.27103 0.77740 0.97969 0.81511 0.00169 -0.11430 0.18228 0.52234 0.26950 0.51765 0.21965 0.52527 0.21462 0.51624 0.25400 0.51926 0.26867 0.52151 0.26026 0.52066 0.22834 0.51580 0.25373 0.51855 0.24746 0.51634 0.24520 0.51979 0.25510 0.52001 0.27863 0.51769 0.24885 0.51431 0.26013 0.51777 0.24479 0.52244 0.24369 0.49943 0.16593 0.52198 0.24524 0.52228 0.22906 0.51957 0.25481 0.51571 0.23408 0.49425 0.15300 0.1641 -2.7229 0.7487 2.8287 -128.3917 -111.5885 -121.7376 3.6704 6.3476 3.5281 -7.8191 8.9841 -1.1650 3.6704 6.3476 3.5281 -80.3487 -3.6109 -10.6628 -39.6711 -97.8750 29.2851 -0.2772 -5.4732 -2.5538 16.9790 -7287.2565 -1261.9805 -471.0568 300.3992 172.0942 9.5356 10.4687 -31.2178 -4.8849 -1242.2843 -1293.3346 -315.7281 64.6397 3.2832 -25.7685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,16,19,13,17,8,10,11,7,18,15,20,14,9,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s5;s6s8;s7s9;s3;s5;s9;s14;s13s15;s14;s15;s17;s2s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.537055 0.000000 2.545170 8.656439 0.000000 3.094656 8.008244 1.563725 0.000000 4.514428 6.524515 2.580555 1.540840 0.000000 1.478354 10.127584 1.563548 2.407093 3.836335 0.000000 2.966205 8.133372 1.545778 2.532544 3.026585 2.643695 0.000000 3.408406 9.131913 2.455764 1.550256 2.677760 2.518108 3.831609 0.000000 4.772491 5.784032 3.005506 2.519258 1.563328 4.395120 2.588674 3.986065 0.000000 2.520241 10.422829 2.464352 2.459436 3.899712 1.565931 3.875780 1.569983 4.925506 0.000000 4.393669 6.628520 2.561956 2.951914 2.585585 3.989304 1.553884 4.431502 1.550632 4.939486 0.000000 3.829474 8.817400 1.554728 2.599252 3.131344 2.511419 2.543159 3.041373 3.716711 3.063304 3.127405 0.000000 5.502285 6.184765 3.952874 2.566907 1.520424 4.967714 4.440675 3.195748 2.523222 4.673369 3.913900 4.520963 0.000000 6.303120 4.255027 4.446514 3.886082 2.547321 5.891547 3.975459 5.212384 1.532862 6.321613 2.597321 4.873128 2.895005 0.000000 7.073835 3.762049 5.296210 4.366271 2.907557 6.642716 5.118091 5.435410 2.538020 6.769069 3.897565 5.710806 2.471721 1.431667 0.000000 6.646949 4.990055 5.063835 3.801565 2.511541 6.202599 5.258134 4.559083 2.868138 6.021352 4.386527 5.577566 1.364243 2.506070 1.474148 0.000000 7.189023 3.702284 5.310198 5.062431 3.818037 6.805659 4.540366 6.450772 2.598891 7.432535 3.000546 5.582708 4.297106 1.412981 2.442866 3.789648 0.000000 8.472810 2.477503 6.667751 5.777741 4.296920 8.046583 6.404883 6.799549 3.849289 8.165505 5.063682 6.976365 3.742215 2.469355 1.417614 2.512948 2.814777 0.000000 8.570101 2.404576 6.676762 6.321071 4.960143 8.179837 5.952783 7.635047 3.894446 8.721703 4.410904 6.865784 5.139170 2.468217 2.836701 4.310376 1.412569 2.449008 0.000000 9.132914 1.409173 7.256962 6.615716 5.147287 8.721289 6.752502 7.780262 4.376051 9.039386 5.267270 7.475009 4.910342 2.847102 2.453585 3.806432 2.437104 1.412909 1.411420 0.000000 2.750704 8.161685 2.165082 1.117507 2.132638 2.644583 2.678879 2.164825 2.656475 2.833624 3.189467 3.528358 2.815149 4.059409 4.514292 3.922823 5.241618 5.919734 6.495199 6.773868 0.000000 5.093657 6.524452 2.794168 2.167314 1.114698 4.138523 3.383395 2.967974 2.191906 4.144665 2.847061 2.738164 2.137337 2.832617 3.199755 2.968302 3.913997 4.445294 4.981847 5.197157 3.057556 0.000000 2.030015 10.873777 2.230790 3.398263 4.722126 1.102504 3.102313 3.421428 5.196379 2.237008 4.525245 2.653801 5.947836 6.661122 7.513425 7.167373 7.444305 8.894117 8.832266 9.476381 3.720348 4.855216 0.000000 2.536962 8.451679 2.175296 2.808603 3.465227 2.796431 1.107363 4.094177 2.907850 4.051268 2.192197 3.492448 4.674964 4.322544 5.394766 5.460593 4.930512 6.686422 6.320134 7.076581 2.490668 4.092687 3.369449 0.000000 3.323397 8.778126 2.195199 3.507500 4.021730 2.994730 1.107841 4.639572 3.535022 4.410125 2.188897 2.733447 5.485367 4.778146 6.021338 6.277776 5.100744 7.239548 6.491377 7.436810 3.718558 4.190600 3.057751 1.773249 0.000000 3.900284 9.311871 3.413495 2.219241 3.136232 3.339601 4.643179 1.104414 4.454636 2.231002 5.157993 4.133770 3.149547 5.577974 5.566851 4.467331 6.911256 6.887134 8.014418 7.998219 2.417848 3.605886 4.297417 4.717369 5.536545 0.000000 4.342436 9.047550 2.929979 2.198684 2.844056 3.212898 4.360378 1.106256 4.309341 2.222575 4.762324 2.947104 3.298269 5.344998 5.477156 4.608794 6.549700 6.761910 7.653969 7.742185 3.075549 2.727468 3.917938 4.840369 5.086977 1.776237 0.000000 4.517181 6.130048 3.349068 2.700415 2.145514 4.480401 2.819341 4.159610 1.117108 5.027295 2.159003 4.409787 2.729784 2.135252 2.886433 3.032298 3.154370 4.161569 4.360339 4.756621 2.353950 3.073936 5.374510 2.691408 3.833425 4.433088 4.716721 0.000000 3.360784 11.025481 3.063445 3.274697 4.560317 2.213721 4.544043 2.219240 5.672377 1.104620 5.584317 3.130109 5.354558 7.002116 7.443602 6.705621 8.066652 8.806990 9.335827 9.661476 3.847306 4.557896 2.415579 4.889137 4.911780 2.914887 2.369064 5.924658 0.000000 2.530443 11.135167 3.348060 3.175691 4.653612 2.192605 4.593546 2.238606 5.630278 1.104645 5.728300 4.135817 5.227960 7.046201 7.418606 6.562624 8.204157 8.817656 9.487776 9.754106 3.207545 5.055304 2.806343 4.529496 5.141045 2.409538 3.022416 5.539639 1.772081 0.000000 5.079808 6.539435 2.899923 3.451400 2.916565 4.404955 2.199049 4.768078 2.184410 5.287732 1.108297 2.873315 4.281066 2.824596 4.109354 4.709390 2.991252 5.153921 4.311557 5.233560 3.969290 2.737070 4.780465 3.104877 2.484215 5.605192 4.858914 3.080701 5.744114 6.205877 0.000000 4.940674 6.499802 3.502903 3.920507 3.533631 4.788091 2.172799 5.437883 2.184357 5.871627 1.107260 4.127928 4.700955 2.848239 4.240606 4.957823 2.828263 5.237086 4.179161 5.210362 3.939310 3.871245 5.261795 2.459797 2.525186 6.100463 5.840148 2.467248 6.563479 6.580001 1.772945 0.000000 4.183740 9.367774 2.225196 2.859178 3.486064 2.725690 3.523263 2.712329 4.428239 2.713531 4.107212 1.104627 4.653426 5.531690 6.159374 5.809747 6.365822 7.418257 7.583939 8.046972 3.875201 2.989184 2.843372 4.363517 3.776490 3.788603 2.329707 5.099891 2.465902 3.810226 3.851282 5.154372 0.000000 4.011781 9.527176 2.188755 3.546254 4.146668 2.784486 2.794392 3.970355 4.490162 3.626621 3.565263 1.106371 5.584508 5.635154 6.610891 6.599886 6.155345 7.839805 7.452346 8.204985 4.340167 3.768726 2.488314 3.740894 2.527222 5.068564 3.928081 5.149088 3.553150 4.630673 3.224307 4.397441 1.783979 0.000000 4.716191 7.926646 2.222684 2.923352 2.873069 3.500744 2.800148 3.585378 3.326443 3.978386 2.795246 1.103343 4.252321 4.209519 5.060436 5.117172 4.804583 6.222114 6.008689 6.627117 3.899011 2.202458 3.727474 3.852850 3.038140 4.608664 3.321470 4.230480 4.075942 5.056102 2.227501 3.798713 1.778590 1.779800 0.000000 5.542522 7.101697 4.283983 2.766605 2.260349 5.008631 5.041560 2.851418 3.490823 4.387401 4.781069 4.864539 1.097544 3.991281 3.472852 2.140598 5.394624 4.633650 6.210179 5.887970 2.973415 2.787637 6.016977 5.209314 6.087976 2.485916 2.941853 3.565621 5.033083 4.800986 5.164081 5.622875 4.775857 5.953687 4.772160 0.000000 0.991627 10.089939 2.751076 2.787791 4.154963 2.027846 3.135583 3.169766 4.428050 2.656899 4.350250 4.201755 4.936758 5.924339 6.563531 6.041489 6.911089 7.954319 8.246321 8.697815 2.138305 4.905825 2.866382 2.536078 3.757431 3.430306 4.220390 3.999682 3.678021 2.526250 5.163365 4.883700 4.533499 4.596063 4.967616 4.929296 0.000000 7.480042 5.115998 6.045722 4.683964 3.517940 7.081067 6.308587 5.230389 3.943162 6.741903 5.474188 6.563193 2.143525 3.478837 2.215030 1.097728 4.650705 2.738615 4.931802 4.144767 4.730774 3.937654 8.078467 6.446750 7.346726 4.942646 5.246019 3.980656 7.413922 7.186198 5.801932 6.007280 6.695727 7.612358 6.125985 2.480239 6.803819 0.000000 6.960605 4.561912 5.137657 5.208487 4.185763 6.613407 4.140413 6.663029 2.831178 7.444771 2.633157 5.374356 4.964736 2.176289 3.440821 4.677782 1.094226 3.908820 2.158691 3.419395 5.389169 4.248036 7.128333 4.565714 4.496561 7.244844 6.810355 3.389004 8.054229 8.240622 2.547314 2.192222 6.280532 5.766413 4.635217 6.046630 6.804803 5.613452 0.000000 9.157134 2.742301 7.417829 6.374288 4.921269 8.725939 7.296187 7.227161 4.714963 8.678644 6.033172 7.726753 4.062668 3.461607 2.178956 2.727184 3.913833 1.099090 3.446677 2.185395 6.498714 5.071620 9.619829 7.544978 8.182717 7.176194 7.142020 4.946889 9.305905 9.273881 6.139607 6.268565 8.054449 8.652268 7.001941 4.766454 8.576144 2.500112 5.007898 0.000000 9.329497 2.599657 7.445478 7.242120 5.934040 8.956781 6.595412 8.591363 4.788715 9.603376 5.054601 7.563127 6.210943 3.463949 3.930375 5.403954 2.193428 3.432980 1.093824 2.165545 7.419773 5.899587 9.533104 6.974785 6.995511 9.025842 8.602628 5.248859 10.192773 10.393330 4.865845 4.661458 8.337372 8.037188 6.676585 7.288387 9.063973 6.006010 2.505318 4.340674 0.000000 10.935506 0.989142 9.086400 8.293552 6.795301 10.517499 8.686637 9.309624 6.225347 10.680208 7.227766 9.267428 6.240402 4.725110 3.944956 4.959462 4.420415 2.537431 3.243664 1.987371 8.435171 6.814498 11.316562 8.980623 9.405856 9.389496 9.195977 6.523227 11.281795 11.352489 7.177194 7.188361 9.730985 10.050440 8.399132 7.057581 10.430172 4.872954 5.366524 2.378855 3.570673 0.000000 0.9114743 0.1761465 0.1592935 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= 235 235 235 236 236 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 13530 NPrTT= 68382 LenC2= 12130 LenP2D= 39512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.34D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 236 236 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.010719526837 -848.133539149859 -0.122819623022 -848.391272891734 -0.257733741874 -848.397496328810 -0.006223437076 -848.404899360043 -0.007403031233 -848.406016375935 -0.001117015893 -848.406052586824 -0.000036210889 -848.406059313192 -0.000006726368 -848.406325410080 -0.000266096887 -848.406325600688 -0.000000190609 -848.406325929495 -0.000000328806 -848.406326188846 -0.000000259351 -848.406326199190 -0.000000010345 -848.406326199591 -0.000000000401 -848.406326199715 -0.000000000124 -848.406326199688 0.000000000027 -848.406326200 16 8.451691000045e+02 -5.151704279058e+03 1.869976186842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454275569. IVT= 201634 IEndB= 201634 NGot= 2818572288 MDV= 2371649660 LenX= 2371649660 LenY= 2371589683 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.45436916e-02 -1.07128036e+00 2.94559059e-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 8 8 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 0.017853395 0.023577937 -0.022199448 -0.030875528 0.013335582 0.003891560 -0.005535447 0.008461605 0.003379101 -0.007534203 -0.004224911 0.012730092 -0.000040169 0.000574305 -0.012909578 -0.001276671 -0.005889567 0.010200101 -0.000006688 0.000750047 -0.001519547 -0.002461511 -0.010567382 0.000600260 -0.000500169 -0.000995287 0.006175203 0.003486643 -0.005467123 0.013075641 -0.002691844 -0.002149369 0.002175360 -0.000452695 -0.003512983 -0.002823474 0.015966301 -0.000881328 -0.000828412 0.012207712 0.007780959 0.002500903 0.000803846 -0.010929580 -0.002933779 -0.014170231 0.006813492 -0.000722902 0.002359148 -0.001077805 -0.000096770 0.004856728 -0.004488061 -0.001328536 -0.006711183 0.016661243 0.001008367 0.015955125 -0.001570152 -0.001448506 -0.001128512 0.004865750 -0.008494201 0.000454076 0.004470378 0.009563407 0.003759417 0.005963402 -0.001254031 0.004705395 -0.002015119 -0.005677077 0.002388264 0.006622042 0.002209338 -0.001916668 -0.006561994 -0.001569802 -0.003592445 -0.002031333 0.005397550 0.005038765 -0.005271930 -0.007918351 0.006244567 -0.001497772 0.003344902 0.006647834 0.001657942 -0.003619574 -0.002669219 0.000939041 0.007361382 -0.004228710 0.004203016 -0.003626421 0.003247986 -0.006150110 0.003039427 0.003200515 0.005689951 -0.000326539 -0.006589063 0.000626031 0.001693593 0.007605912 -0.005560466 0.000297260 -0.006643515 -0.010937840 -0.009550360 -0.005150052 -0.007097628 -0.001234432 0.004124263 0.004380759 0.000363300 -0.002064687 -0.007856680 -0.000147438 -0.005509541 0.002475079 0.000826825 -0.009157139 -0.013114140 0.000395609 0.030875528 0.007366726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -848.420307165842 -848.420332336356 -0.000025170515 -848.420331495773 0.000000840583 -848.420332776193 -0.000001280419 -848.420332798963 -0.000000022770 -848.420332816758 -0.000000017795 -848.420332817871 -0.000000001113 -848.420332817945 -0.000000000074 -848.420332817944 0.000000000001 -848.420332818 9 8.440373544940e+02 -5.113082476565e+03 1.851348830821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454275569. IVT= 201634 IEndB= 201634 NGot= 2818572288 MDV= 2371649660 LenX= 2371649660 LenY= 2371589683 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789781 -18.752848 -9.964462 -9.942892 -9.914605 -9.907302 -9.906972 -9.906864 -9.906140 -9.906028 -9.903572 -9.903085 -9.902964 -9.902232 -9.899807 -9.896134 -9.895060 -9.892244 -9.887194 -9.885065 -0.966535 -0.920484 -0.794433 -0.774860 -0.737427 -0.716368 -0.690394 -0.676106 -0.660248 -0.642005 -0.622738 -0.602643 -0.573033 -0.555800 -0.548527 -0.524101 -0.514002 -0.497962 -0.480932 -0.464873 -0.449258 -0.433784 -0.424765 -0.418253 -0.414753 -0.395060 -0.388133 -0.383770 -0.378774 -0.369465 -0.362103 -0.355400 -0.350810 -0.346648 -0.343334 -0.336785 -0.328242 -0.320527 -0.310475 -0.309496 -0.303512 -0.294076 -0.293053 -0.287065 -0.281638 -0.273822 -0.270773 -0.258312 -0.250591 -0.247717 -0.210382 -0.205805 -0.182539 -0.062290 -0.026883 0.015975 0.032903 0.034009 0.071660 0.078871 0.084214 0.091480 0.095920 0.101679 0.104892 0.110005 0.119198 0.124893 0.129520 0.136750 0.140679 0.143266 0.144807 0.151122 0.156249 0.158769 0.164900 0.169035 0.176431 0.184337 0.185297 0.192179 0.195176 0.201184 0.205033 0.209876 0.217769 0.220579 0.233627 0.238878 0.244436 0.253317 0.255605 0.270226 0.276130 0.278501 0.282189 0.287446 0.288877 0.295641 0.301208 0.307687 0.308386 0.315960 0.329936 0.330824 0.333346 0.334862 0.353262 0.360734 0.365201 0.370840 0.371836 0.382479 0.386629 0.389750 0.396816 0.401188 0.406930 0.407475 0.425513 0.429956 0.431729 0.432578 0.444265 0.453086 0.457334 0.462799 0.469301 0.478642 0.486017 0.497204 0.503963 0.510936 0.519982 0.534830 0.539626 0.550693 0.564195 0.573163 0.577162 0.602135 0.603089 0.611256 0.622886 0.625568 0.648190 0.664291 0.681510 0.688433 0.703702 0.707966 0.709963 0.748768 0.772524 0.798245 0.807674 0.835892 0.855122 0.868568 0.887047 0.901867 0.909045 0.909298 0.922063 0.931815 0.943937 0.964975 0.978627 0.982200 0.998940 1.014397 1.023918 1.031403 1.036740 1.050102 1.065283 1.068693 1.072679 1.089057 1.101605 1.123737 1.144933 1.150839 1.163911 1.169127 1.184378 1.208247 1.230797 1.238622 1.261263 1.264385 1.288657 1.306799 1.332521 1.356200 1.422684 1.448842 1.465657 1.507213 1.604276 1.630311 1.730484 1.799128 22.322091 22.472960 22.509270 22.561414 22.594221 22.600439 22.612825 22.626108 22.645118 22.680892 22.695270 22.700072 22.719676 22.725320 22.745365 22.751954 22.768450 22.802847 41.521589 41.547657 29.117027 29.117965 15.956891 15.959677 15.953727 15.958105 15.957739 15.956400 15.953217 15.953556 15.953468 15.955527 15.956733 15.954259 15.954337 15.957550 15.957250 15.957309 15.956898 15.955973 2.581277 2.499170 1.403664 1.442285 1.496707 1.419860 1.484764 1.622904 1.565276 1.542665 1.535290 1.451679 1.524367 1.396269 1.532461 1.432354 1.456040 1.529797 1.198202 1.352613 1.200963 1.154024 1.291514 1.147436 1.207081 1.340040 1.125885 1.208444 1.233729 1.268478 1.314702 1.304101 1.371632 1.141205 1.250379 1.381181 1.389289 1.415488 1.193959 1.450087 1.670920 1.311840 1.486766 1.465821 1.405084 1.521768 1.339004 1.664426 1.490499 1.322376 2.124284 1.447063 1.467953 1.383520 1.525452 1.544573 1.450410 1.381618 1.378551 1.090243 1.174418 1.438933 1.240955 1.470198 1.204636 1.273730 1.177373 1.316167 1.074421 1.325931 1.318649 1.233512 1.363272 1.417053 1.408161 1.434933 1.556804 1.381346 1.398238 1.342618 1.651607 1.405677 1.232121 1.420951 1.338257 1.442393 1.406438 1.319680 1.444727 1.361736 1.499933 1.661641 1.545035 1.335667 1.528490 1.389184 1.547931 1.683763 1.339821 1.363698 1.477300 1.579503 1.583833 1.478910 1.725406 1.883686 1.535711 1.485965 2.101403 1.571267 1.655032 1.685930 2.177171 1.817016 2.039336 1.817885 1.987738 2.086390 1.846676 1.774991 1.884328 1.997933 2.070328 2.140942 2.260754 2.302805 2.199784 2.136902 2.065772 1.860701 2.335286 2.204352 1.643771 1.822718 2.340524 2.343217 1.974050 1.942280 1.836324 2.064398 2.051310 2.098257 2.090941 2.108842 2.668167 2.646219 2.515294 2.588664 2.459083 2.340305 2.223647 2.447536 2.185504 2.484668 2.180711 2.182795 2.324296 2.386850 2.655174 2.636123 2.619310 2.782618 2.942846 2.802307 2.757855 2.835874 2.854593 2.959457 2.950813 2.984622 2.921926 2.788951 2.959095 2.941047 2.938367 3.025554 2.974584 2.788480 2.848252 2.832725 2.744989 2.799391 2.657378 2.823181 2.865539 2.800332 2.777869 2.967970 2.689099 2.703289 2.749577 2.864852 2.796913 2.772571 3.002091 2.812975 2.967397 3.005955 2.901349 3.175811 3.329045 3.232640 4.969528 4.848705 57.409839 57.410715 57.409406 57.402327 57.409608 57.413495 57.408316 57.405061 57.405790 57.407351 57.376406 57.399292 57.395801 57.388198 57.397926 57.395510 57.390608 57.383528 105.845573 105.846417 8.440373544940D+02 PT4020.600S Sat Sep 2 17:46:31 2017 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 O O 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 -0.430482 -0.413664 0.431886 -0.169877 -0.216827 -0.201807 -0.525884 -0.584278 -0.189060 -0.538738 -0.505003 -0.846625 -0.220864 0.279397 0.365402 -0.438635 -0.389593 -0.659740 -0.414331 0.322330 0.208159 0.262697 0.260112 0.229754 0.212063 0.218226 0.251000 0.230478 0.233990 0.238458 0.225103 0.201360 0.233460 0.225567 0.237437 0.233870 0.334634 0.232783 0.248664 0.225619 0.250211 0.352748 0.00000 -9.90730 -9.90697 -9.90686 -9.90614 -9.90603 -9.90357 -9.90308 -9.90296 -9.90223 -9.89981 -9.89613 -9.89506 -9.89224 -9.88719 -9.88506 -0.96653 -0.92048 -0.79443 -0.77486 -0.73743 -0.71637 -0.69039 -0.67611 -0.66025 -0.64200 -0.62274 -0.60264 -0.57303 -0.55580 -0.54853 -0.52410 -0.51400 -0.49796 -0.48093 -0.46487 -0.44926 -0.43378 -0.42477 -0.41825 -0.41475 -0.39506 -0.38813 -0.38377 -0.37877 -0.36947 -0.36210 -0.35540 -0.35081 -0.34665 -0.34333 -0.33678 -0.32824 -0.32053 -0.31048 -0.30950 -0.30351 -0.29408 -0.29305 -0.28707 -0.28164 -0.27382 -0.27077 -0.25831 -0.25059 -0.24772 -0.21038 -0.20580 -0.18254 -0.06229 -0.02688 0.01597 0.03290 0.03401 0.07166 0.07887 0.08421 0.09148 0.09592 0.10168 0.10489 0.11000 0.11920 0.12489 0.12952 0.13675 0.14068 0.14327 0.14481 0.15112 0.15625 0.15877 0.16490 0.16903 0.17643 0.18434 0.18530 0.19218 0.19518 0.20118 0.20503 0.20988 0.21777 0.22058 0.23363 0.23888 0.24444 0.25332 0.25561 0.27023 0.27613 0.27850 0.28219 0.28745 0.28888 0.29564 0.30121 0.30769 0.30839 0.31596 0.32994 0.33082 0.33335 0.33486 0.35326 0.36073 0.36520 0.37084 0.37184 0.38248 0.38663 0.38975 0.39682 0.40119 0.40693 0.40747 0.42551 0.42996 0.43173 0.43258 0.44427 0.45309 0.45733 0.46280 0.46930 0.47864 0.48602 0.49720 0.50396 0.51094 0.51998 0.53483 0.53963 0.55069 0.56420 0.57316 0.57716 0.60213 0.60309 0.61126 0.62289 0.62557 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85941 0.94717 0.91762 1.23902 1.22125 0.97120 0.46454 0.44102 0.24808 1.13231 0.85944 0.94851 0.89970 1.02867 1.10704 1.31728 0.29722 0.31257 0.53404 1.17438 0.81388 0.72151 0.51543 0.85553 0.86333 0.85132 -0.07717 -0.03214 -0.07324 1.17434 0.81394 0.71862 0.60054 0.86683 0.85682 0.88788 0.03949 0.05801 0.09784 1.17429 0.81396 0.72059 0.61415 0.86970 0.86271 0.90227 0.06453 0.02601 0.15085 1.17452 0.81393 0.73936 0.61310 0.91159 0.90273 0.70442 0.13725 0.14358 0.05962 1.17428 0.81411 0.71894 0.66208 0.85538 0.89140 0.91324 0.09480 0.16331 0.22455 1.17429 0.81419 0.71943 0.64782 0.84523 0.89691 0.91553 0.10044 0.17936 0.26531 1.17431 0.81397 0.71965 0.58952 0.86003 0.86589 0.89686 0.01475 0.08982 0.15388 1.17432 0.81417 0.72213 0.63757 0.87748 0.84740 0.92653 0.13418 0.08840 0.27743 1.17427 0.81416 0.71873 0.65466 0.86719 0.87784 0.91549 0.11329 0.14880 0.20742 1.17423 0.81425 0.72049 0.73187 0.92475 0.91892 0.86856 0.26152 0.25274 0.15469 1.17444 0.81398 0.75368 0.53437 0.93054 0.90470 0.74552 0.00434 0.13396 0.22841 1.17435 0.81375 0.74700 0.46248 0.89927 0.91020 0.78077 -0.06695 -0.18432 0.19326 1.17435 0.81383 0.75256 0.46372 0.91549 0.91594 0.77305 -0.16229 -0.20632 0.19726 1.17438 0.81397 0.74809 0.57621 0.93087 0.90807 0.77722 0.11477 0.12729 0.25279 1.17436 0.81398 0.74917 0.57109 0.91702 0.94146 0.76167 0.01207 0.18241 0.25997 1.17429 0.81402 0.73903 0.58080 0.91647 0.91147 0.81601 0.17542 0.18858 0.29315 1.17433 0.81409 0.74639 0.55678 0.92469 0.91454 0.79138 0.10604 0.11851 0.25356 1.17446 0.81400 0.77336 0.32714 0.75355 0.96576 0.80852 -0.00897 -0.09466 0.19301 0.51593 0.30829 0.51067 0.24400 0.52082 0.22914 0.51238 0.26744 0.51413 0.27854 0.51655 0.27074 0.51562 0.24863 0.50975 0.26825 0.51425 0.25676 0.51145 0.25448 0.51455 0.26807 0.51546 0.28452 0.51338 0.25468 0.51057 0.26800 0.51353 0.25604 0.51653 0.25514 0.49113 0.18514 0.51600 0.25960 0.51878 0.23618 0.51377 0.26071 0.51160 0.23935 0.48567 0.16238 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 O O 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 -0.441663 -0.436775 0.387174 -0.114310 -0.199058 -0.200085 -0.512090 -0.558502 -0.178669 -0.499599 -0.491838 -0.822012 -0.223936 0.270181 0.362396 -0.423659 -0.383201 -0.609252 -0.400315 0.293819 0.175779 0.245334 0.250043 0.220186 0.207325 0.212710 0.235752 0.221998 0.228987 0.234070 0.217374 0.200022 0.231935 0.221429 0.230431 0.228322 0.323730 0.224402 0.245046 0.225522 0.249049 0.351945 0.00000 -5.64347415e-02 -1.03260840e+00 3.08126835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1434 -2.6246 0.7832 2.7427 -129.2711 -112.3066 -122.2546 4.2579 6.9625 3.5566 -7.9937 8.9708 -0.9772 4.2579 6.9625 3.5566 -107.8088 -3.2595 -11.5291 -38.6775 -102.0657 32.8642 0.9088 -4.3891 -1.2445 14.4803 -7413.7250 -1282.1954 -478.6008 338.0121 208.1017 11.0386 15.5546 -35.6736 -5.1081 -1293.7058 -1338.3704 -323.7891 70.4937 5.7833 -22.6355 0 -848.4203328 7.599E-9 7.454E-5 -5.9431086,6.6696008,-0.7264922,3.1656367,5.1764282,2.6442305 C01 [X(C18H22O2)] -0.0564347 -1.0326084 0.3081268 @ 0.000023033 0.000013705 0.000350529 0.000143264 0.000077296 -0.000001206 -0.000119550 0.000012084 0.000060972 0.000026008 -0.000021187 0.000103871 -0.000030682 0.000013808 -0.000076891 0.000076769 0.000087730 -0.000501128 0.000015540 -0.000002424 -0.000027316 -0.000014864 0.000002430 -0.000011788 -0.000010825 -0.000036084 0.000019793 -0.000057725 -0.000103322 0.000153013 -0.000037179 0.000050479 0.000008722 0.000021981 -0.000012031 -0.000003132 -0.000010987 -0.000056720 -0.000005620 0.000094824 0.000148240 0.000025935 -0.000140665 -0.000130775 -0.000008788 0.000010368 0.000070885 0.000028690 0.000006284 -0.000101236 -0.000008237 0.000142039 0.000016467 -0.000007269 -0.000020679 0.000056542 0.000006568 -0.000185787 -0.000098602 0.000009491 0.000042285 0.000045987 -0.000071707 -0.000012317 0.000041246 0.000054787 0.000009984 0.000028311 0.000034933 0.000001872 -0.000008834 -0.000031608 -0.000003287 0.000009569 0.000000584 0.000015154 0.000009306 -0.000005464 0.000004507 0.000022167 0.000039841 0.000028293 -0.000038439 -0.000025138 0.000035302 0.000040513 -0.000021844 0.000026713 -0.000001641 -0.000047485 0.000013967 -0.000012830 0.000021191 -0.000017603 -0.000009165 -0.000018550 0.000016054 -0.000017576 -0.000008225 0.000000865 0.000026759 -0.000011462 -0.000026740 0.000007327 -0.000000364 0.000027904 0.000008608 -0.000011607 -0.000049443 -0.000049134 -0.000041984 -0.000016428 -0.000032868 0.000015164 -0.000002321 0.000020482 0.000002253 -0.000020273 -0.000028247 0.000010867 -0.000006989 0.000000060 -0.000003243 0.000001336 -0.000048888 0.000002853 248.19139999999987 AuxInfo=1/0/N:12,16,19,13,17,8,10,11,7,18,15,20,14,9,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s5;s6s8;s7s9;s3;s5;s9;s14;s13s15;s14;s15;s17;s2s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000151454 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:12,16,19,13,17,8,10,11,7,18,15,20,14,9,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s5;s6s8;s7s9;s3;s5;s9;s14;s13s15;s14;s15;s17;s2s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17959.inp" -scrdir="/scratch/" chk=000151454-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 000151454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000490 0.000074 0.008112 0.002227 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.640632e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.2759944500 244 568 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,16,19,13,17,8,10,11,7,18,15,20,14,9,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s5;s6s8;s7s9;s3;s5;s9;s14;s13s15;s14;s15;s17;s2s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.537056 0.000000 2.545170 8.656439 0.000000 3.094656 8.008245 1.563726 0.000000 4.514428 6.524515 2.580556 1.540840 0.000000 1.478353 10.127584 1.563547 2.407093 3.836335 0.000000 2.966205 8.133372 1.545778 2.532544 3.026585 2.643695 0.000000 3.408405 9.131913 2.455764 1.550256 2.677760 2.518108 3.831609 0.000000 4.772492 5.784032 3.005506 2.519258 1.563327 4.395121 2.588674 3.986065 0.000000 2.520240 10.422829 2.464351 2.459436 3.899712 1.565931 3.875780 1.569983 4.925506 0.000000 4.393669 6.628521 2.561956 2.951913 2.585584 3.989304 1.553884 4.431501 1.550632 4.939485 0.000000 3.829473 8.817400 1.554728 2.599252 3.131345 2.511418 2.543159 3.041373 3.716711 3.063304 3.127405 0.000000 5.502285 6.184765 3.952874 2.566907 1.520424 4.967714 4.440675 3.195748 2.523221 4.673369 3.913899 4.520963 0.000000 6.303121 4.255027 4.446514 3.886082 2.547321 5.891547 3.975460 5.212384 1.532862 6.321613 2.597322 4.873128 2.895005 0.000000 7.073835 3.762050 5.296210 4.366271 2.907556 6.642716 5.118091 5.435410 2.538019 6.769069 3.897564 5.710806 2.471720 1.431667 0.000000 6.646950 4.990056 5.063835 3.801565 2.511540 6.202599 5.258135 4.559083 2.868138 6.021351 4.386527 5.577566 1.364243 2.506070 1.474149 0.000000 7.189023 3.702284 5.310199 5.062431 3.818037 6.805659 4.540366 6.450772 2.598891 7.432535 3.000546 5.582708 4.297106 1.412981 2.442865 3.789648 0.000000 8.472810 2.477503 6.667751 5.777741 4.296919 8.046583 6.404883 6.799549 3.849289 8.165505 5.063682 6.976365 3.742215 2.469354 1.417614 2.512948 2.814776 0.000000 8.570101 2.404577 6.676763 6.321071 4.960143 8.179836 5.952784 7.635047 3.894445 8.721703 4.410904 6.865784 5.139170 2.468217 2.836702 4.310377 1.412569 2.449008 0.000000 9.132914 1.409174 7.256962 6.615716 5.147286 8.721289 6.752502 7.780262 4.376050 9.039385 5.267270 7.475010 4.910342 2.847101 2.453585 3.806433 2.437103 1.412909 1.411420 0.000000 2.750704 8.161685 2.165081 1.117507 2.132638 2.644582 2.678879 2.164825 2.656475 2.833624 3.189466 3.528358 2.815149 4.059409 4.514292 3.922823 5.241618 5.919734 6.495199 6.773868 0.000000 5.093657 6.524452 2.794168 2.167315 1.114698 4.138523 3.383395 2.967974 2.191905 4.144665 2.847061 2.738165 2.137337 2.832617 3.199754 2.968301 3.913997 4.445294 4.981847 5.197156 3.057556 0.000000 2.030015 10.873778 2.230790 3.398263 4.722127 1.102505 3.102313 3.421428 5.196380 2.237008 4.525245 2.653801 5.947837 6.661123 7.513425 7.167373 7.444306 8.894117 8.832267 9.476381 3.720348 4.855217 0.000000 2.536962 8.451679 2.175295 2.808603 3.465227 2.796431 1.107363 4.094177 2.907851 4.051268 2.192196 3.492447 4.674964 4.322544 5.394766 5.460593 4.930512 6.686422 6.320134 7.076581 2.490668 4.092687 3.369449 0.000000 3.323397 8.778127 2.195198 3.507500 4.021729 2.994730 1.107841 4.639571 3.535023 4.410124 2.188897 2.733447 5.485367 4.778147 6.021337 6.277776 5.100744 7.239548 6.491378 7.436809 3.718557 4.190601 3.057751 1.773248 0.000000 3.900284 9.311871 3.413495 2.219241 3.136233 3.339601 4.643179 1.104414 4.454635 2.231002 5.157992 4.133770 3.149547 5.577974 5.566851 4.467330 6.911256 6.887133 8.014418 7.998218 2.417848 3.605886 4.297417 4.717369 5.536545 0.000000 4.342436 9.047550 2.929979 2.198684 2.844056 3.212899 4.360379 1.106257 4.309341 2.222576 4.762324 2.947104 3.298269 5.344998 5.477156 4.608793 6.549700 6.761909 7.653969 7.742185 3.075549 2.727468 3.917939 4.840369 5.086977 1.776236 0.000000 4.517182 6.130048 3.349068 2.700415 2.145514 4.480400 2.819341 4.159610 1.117108 5.027295 2.159002 4.409787 2.729784 2.135253 2.886433 3.032299 3.154371 4.161569 4.360339 4.756621 2.353950 3.073936 5.374511 2.691408 3.833424 4.433088 4.716721 0.000000 3.360784 11.025482 3.063445 3.274697 4.560317 2.213721 4.544043 2.219240 5.672377 1.104621 5.584317 3.130109 5.354559 7.002117 7.443602 6.705621 8.066652 8.806990 9.335827 9.661477 3.847306 4.557896 2.415579 4.889138 4.911780 2.914888 2.369065 5.924659 0.000000 2.530443 11.135167 3.348060 3.175691 4.653613 2.192605 4.593547 2.238606 5.630279 1.104645 5.728300 4.135817 5.227960 7.046201 7.418606 6.562623 8.204158 8.817656 9.487776 9.754106 3.207545 5.055304 2.806343 4.529496 5.141045 2.409538 3.022416 5.539639 1.772082 0.000000 5.079809 6.539435 2.899923 3.451400 2.916565 4.404955 2.199049 4.768078 2.184410 5.287732 1.108297 2.873315 4.281066 2.824597 4.109354 4.709390 2.991253 5.153921 4.311558 5.233560 3.969290 2.737071 4.780465 3.104876 2.484215 5.605192 4.858915 3.080701 5.744114 6.205877 0.000000 4.940674 6.499803 3.502902 3.920507 3.533631 4.788090 2.172798 5.437882 2.184357 5.871626 1.107261 4.127927 4.700955 2.848240 4.240606 4.957823 2.828264 5.237086 4.179162 5.210362 3.939310 3.871245 5.261794 2.459796 2.525186 6.100462 5.840148 2.467248 6.563479 6.580001 1.772945 0.000000 4.183740 9.367775 2.225197 2.859178 3.486064 2.725690 3.523263 2.712329 4.428239 2.713531 4.107211 1.104628 4.653426 5.531691 6.159373 5.809747 6.365822 7.418257 7.583939 8.046972 3.875201 2.989185 2.843372 4.363517 3.776490 3.788603 2.329707 5.099891 2.465902 3.810226 3.851282 5.154371 0.000000 4.011781 9.527175 2.188755 3.546254 4.146668 2.784485 2.794392 3.970354 4.490162 3.626620 3.565262 1.106370 5.584507 5.635154 6.610890 6.599885 6.155345 7.839804 7.452346 8.204984 4.340166 3.768726 2.488314 3.740894 2.527222 5.068563 3.928081 5.149087 3.553149 4.630673 3.224307 4.397441 1.783979 0.000000 4.716191 7.926646 2.222685 2.923352 2.873069 3.500744 2.800148 3.585379 3.326443 3.978386 2.795246 1.103344 4.252320 4.209519 5.060435 5.117171 4.804583 6.222114 6.008688 6.627117 3.899011 2.202458 3.727474 3.852850 3.038140 4.608664 3.321471 4.230480 4.075942 5.056102 2.227501 3.798713 1.778590 1.779800 0.000000 5.542522 7.101697 4.283984 2.766605 2.260349 5.008631 5.041561 2.851419 3.490823 4.387401 4.781068 4.864540 1.097544 3.991281 3.472852 2.140597 5.394624 4.633650 6.210179 5.887970 2.973415 2.787637 6.016978 5.209314 6.087976 2.485916 2.941853 3.565621 5.033083 4.800986 5.164081 5.622875 4.775857 5.953687 4.772160 0.000000 0.991627 10.089939 2.751076 2.787791 4.154963 2.027846 3.135583 3.169766 4.428050 2.656899 4.350250 4.201755 4.936758 5.924340 6.563531 6.041489 6.911089 7.954318 8.246321 8.697815 2.138305 4.905825 2.866383 2.536078 3.757431 3.430307 4.220391 3.999681 3.678022 2.526250 5.163365 4.883699 4.533499 4.596063 4.967616 4.929296 0.000000 7.480042 5.115998 6.045722 4.683964 3.517939 7.081067 6.308587 5.230389 3.943161 6.741903 5.474187 6.563193 2.143524 3.478837 2.215030 1.097728 4.650704 2.738615 4.931803 4.144767 4.730774 3.937654 8.078467 6.446750 7.346726 4.942645 5.246018 3.980656 7.413922 7.186197 5.801932 6.007280 6.695727 7.612357 6.125985 2.480239 6.803819 0.000000 6.960606 4.561911 5.137657 5.208487 4.185763 6.613407 4.140413 6.663029 2.831178 7.444771 2.633158 5.374356 4.964736 2.176289 3.440820 4.677782 1.094226 3.908819 2.158690 3.419394 5.389169 4.248036 7.128333 4.565714 4.496562 7.244844 6.810355 3.389004 8.054230 8.240622 2.547314 2.192223 6.280532 5.766413 4.635217 6.046630 6.804803 5.613451 0.000000 9.157134 2.742302 7.417829 6.374288 4.921269 8.725939 7.296188 7.227162 4.714962 8.678644 6.033172 7.726753 4.062667 3.461606 2.178956 2.727184 3.913833 1.099090 3.446677 2.185396 6.498714 5.071620 9.619829 7.544978 8.182717 7.176194 7.142020 4.946889 9.305905 9.273881 6.139607 6.268565 8.054449 8.652267 7.001941 4.766453 8.576144 2.500112 5.007898 0.000000 9.329497 2.599657 7.445478 7.242120 5.934039 8.956780 6.595412 8.591363 4.788714 9.603375 5.054601 7.563126 6.210942 3.463948 3.930375 5.403954 2.193428 3.432980 1.093824 2.165545 7.419772 5.899587 9.533104 6.974784 6.995511 9.025841 8.602628 5.248858 10.192773 10.393329 4.865845 4.661458 8.337372 8.037187 6.676584 7.288386 9.063973 6.006010 2.505317 4.340675 0.000000 10.935506 0.989142 9.086400 8.293552 6.795301 10.517499 8.686638 9.309625 6.225347 10.680208 7.227767 9.267429 6.240402 4.725110 3.944957 4.959463 4.420415 2.537431 3.243664 1.987372 8.435171 6.814498 11.316562 8.980623 9.405856 9.389496 9.195977 6.523227 11.281796 11.352490 7.177194 7.188362 9.730985 10.050440 8.399132 7.057581 10.430173 4.872955 5.366524 2.378856 3.570673 0.000000 C18H22O2 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 0 248.19139999999987 AuxInfo=1/0/N:12,16,19,13,17,8,10,11,7,18,15,20,14,9,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3/rA:42OOCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s3;s4;s5;s6s8;s7s9;s3;s5;s9;s14;s13s15;s14;s15;s17;s2s18s19;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9114744 0.1761465 0.1592935 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= 13530 NPrTT= 68382 LenC2= 12130 LenP2D= 39512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.34D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 236 236 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -848.051387546225 -848.159964427738 -0.108576881512 -848.402391656588 -0.242427228851 -848.410297869142 -0.007906212553 -848.418806387887 -0.008508518745 -848.419987172732 -0.001180784845 -848.420045047157 -0.000057874425 -848.420054917728 -0.000009870570 -848.420327997521 -0.000273079793 -848.420333031233 -0.000005033712 -848.420330430666 0.000002600567 -848.420333780124 -0.000003349458 -848.420333851569 -0.000000071445 -848.420333852043 -0.000000000474 -848.420333852256 -0.000000000213 -848.420333852277 -0.000000000021 -848.420333852308 -0.000000000031 -848.420333852 17 8.440373558476e+02 -5.113082555379e+03 1.851348871230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652516 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= 810000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.86D+02 1.27D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.37D+02 1.81D+00. 126 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.93D-01 5.95D-02. 126 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.23D-04 9.66D-04. 67 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.30D-08 2.13D-05. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.13D-12 3.68D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.07D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 579 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.870 -8.879 189.674 0.097 -3.930 125.356 461.688 -28.570 366.772 6.827 -11.295 225.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6010S Sat Sep 2 18:11:52 2017 -18.78978 -18.75285 -9.96446 -9.94289 -9.91460 -9.90730 -9.90697 -9.90686 -9.90614 -9.90603 -9.90357 -9.90308 -9.90296 -9.90223 -9.89981 -9.89613 -9.89506 -9.89224 -9.88719 -9.88506 -0.96653 -0.92048 -0.79443 -0.77486 -0.73743 -0.71637 -0.69039 -0.67611 -0.66025 -0.64201 -0.62274 -0.60264 -0.57303 -0.55580 -0.54853 -0.52410 -0.51400 -0.49796 -0.48093 -0.46487 -0.44926 -0.43378 -0.42477 -0.41825 -0.41475 -0.39506 -0.38813 -0.38377 -0.37877 -0.36947 -0.36210 -0.35540 -0.35081 -0.34665 -0.34333 -0.33679 -0.32824 -0.32053 -0.31048 -0.30950 -0.30351 -0.29408 -0.29305 -0.28707 -0.28164 -0.27382 -0.27077 -0.25831 -0.25059 -0.24772 -0.21038 -0.20580 -0.18254 -0.06229 -0.02688 0.01597 0.03290 0.03401 0.07166 0.07887 0.08421 0.09148 0.09592 0.10168 0.10489 0.11000 0.11920 0.12489 0.12952 0.13675 0.14068 0.14327 0.14481 0.15112 0.15625 0.15877 0.16490 0.16904 0.17643 0.18434 0.18530 0.19218 0.19518 0.20118 0.20503 0.20988 0.21777 0.22058 0.23363 0.23888 0.24444 0.25332 0.25561 0.27023 0.27613 0.27850 0.28219 0.28745 0.28888 0.29564 0.30121 0.30769 0.30839 0.31596 0.32994 0.33082 0.33335 0.33486 0.35326 0.36073 0.36520 0.37084 0.37184 0.38248 0.38663 0.38975 0.39682 0.40119 0.40693 0.40747 0.42551 0.42996 0.43173 0.43258 0.44426 0.45309 0.45733 0.46280 0.46930 0.47864 0.48602 0.49720 0.50396 0.51094 0.51998 0.53483 0.53963 0.55069 0.56419 0.57316 0.57716 0.60213 0.60309 0.61126 0.62289 0.62557 0.64819 0.66429 0.68151 0.68843 0.70370 0.70797 0.70996 0.74877 0.77252 0.79824 0.80767 0.83589 0.85512 0.86857 0.88705 0.90187 0.90904 0.90930 0.92206 0.93181 0.94394 0.96497 0.97863 0.98220 0.99894 1.01440 1.02392 1.03140 1.03674 1.05010 1.06528 1.06869 1.07268 1.08906 1.10160 1.12374 1.14493 1.15084 1.16391 1.16913 1.18438 1.20825 1.23080 1.23862 1.26126 1.26439 1.28866 1.30680 1.33252 1.35620 1.42268 1.44884 1.46566 1.50721 1.60428 1.63031 1.73048 1.79913 22.32209 22.47296 22.50927 22.56141 22.59422 22.60044 22.61283 22.62611 22.64512 22.68089 22.69527 22.70007 22.71968 22.72532 22.74537 22.75195 22.76845 22.80285 41.52159 41.54766 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 O O 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 -0.441661 -0.436776 0.387172 -0.114310 -0.199058 -0.200089 -0.512087 -0.558502 -0.178676 -0.499599 -0.491833 -0.822015 -0.223934 0.270195 0.362393 -0.423659 -0.383207 -0.609252 -0.400317 0.293819 0.175781 0.245334 0.250043 0.220185 0.207325 0.212711 0.235752 0.221998 0.228988 0.234070 0.217373 0.200021 0.231935 0.221430 0.230431 0.228321 0.323731 0.224402 0.245046 0.225522 0.249049 0.351945 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 O O C C C C C C C C C C C C C C C C C C -0.117930 -0.084831 0.387172 0.061471 0.046276 0.049955 -0.084578 -0.110039 0.043322 -0.036541 -0.074438 -0.138218 0.004388 0.270195 0.362393 -0.199257 -0.138161 -0.383729 -0.151268 0.293819 0.00000 5.69961045e-02 1.03183727e+00 3.10585577e-01 2.75869964e+02 -8.87916890e+00 1.89674167e+02 9.68782191e-02 -3.93006095e+00 1.25355735e+02 -3.9612 -0.0003 0.0000 0.0006 9.5315 17.7477 39.3644 72.3309 97.3253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3517 72.2691 97.3001 113.7697 134.1244 155.1069 189.7014 196.6549 228.8863 243.2734 252.1269 278.0830 297.6678 310.6174 329.7689 337.6007 348.2215 387.8336 409.2311 417.0329 435.8170 440.3296 456.4067 494.0906 499.8007 516.6366 526.9587 545.2567 603.5098 625.9401 672.3415 697.7500 705.3219 738.8339 767.9161 778.8979 796.3746 805.8216 832.0428 836.8816 858.4845 868.1987 883.4965 913.4263 932.2322 937.6878 947.5151 952.3357 966.8268 982.3540 992.9205 1002.4319 1022.0672 1042.7275 1072.0595 1085.4837 1099.6372 1106.6171 1128.2449 1133.0243 1148.1599 1150.0587 1168.8160 1177.3883 1185.6015 1194.6317 1202.8556 1207.7738 1225.0180 1237.3775 1248.3824 1253.9181 1271.1757 1273.7119 1284.6809 1288.8353 1294.7184 1309.2482 1310.7194 1316.0584 1326.0391 1348.8555 1362.2068 1376.6228 1378.4133 1391.4477 1395.0174 1434.4845 1459.9786 1466.0091 1474.7411 1477.6444 1490.7384 1492.5360 1494.8837 1592.7589 1612.4781 1641.4483 2887.5663 2890.9069 2926.3084 2974.8593 2980.3983 2984.4878 2995.7188 3014.1485 3026.2238 3042.7719 3048.8071 3060.3034 3069.3465 3075.9177 3083.0188 3099.9187 3103.1762 3132.3797 3146.1081 3171.6482 3544.4223 3583.6915 5.1055 3.9696 3.3022 2.5555 4.9882 2.1724 2.1000 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