Gaussian 09 GINC-KIMIK2031 CBGUSER 000271287 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 384.2597999999997 0 1 AuxInfo=1/0/N:27,29,28,30,19,21,20,22,23,25,24,26,15,17,16,18,9,10,11,12,13,14,5,7,6,8,1,2,3,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,24.2,26.2/rA:56OOOONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s7s15;s8s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s23;s24;s25;s26;s9;s10;s11;s12;s5;s6;s1;s2;s3;s4;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26023.inp" -scrdir="/scratch/" chk=000271287.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271287 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 9 37 10 38 11 39 12 40 13 15 35 14 16 36 13 17 14 18 10 11 31 12 32 13 33 14 34 17 19 18 20 21 22 23 41 24 42 25 43 26 44 25 27 26 28 29 30 45 46 47 48 49 50 51 52 53 54 55 56 1.4414 0.9887 1.431 0.9963 1.4295 0.9967 1.4267 0.9952 1.41 1.4062 1.004 1.4133 1.4063 1.0042 1.3509 1.408 1.3506 1.4076 1.5407 1.5462 1.1218 1.5467 1.1232 1.5065 1.1217 1.5074 1.1265 1.4376 1.4056 1.4368 1.4061 1.4087 1.4092 1.3874 1.0854 1.3871 1.0856 1.3859 1.0887 1.3855 1.0886 1.4394 1.4957 1.4402 1.4953 1.4961 1.4958 1.0996 1.0997 1.0976 1.0998 1.0978 1.0998 1.0991 1.0983 1.0992 1.0983 1.0993 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 9 10 11 12 13 13 15 14 14 16 13 14 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 7 6 6 8 5 5 17 6 6 18 7 7 15 8 8 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 23 23 23 45 45 46 24 24 24 48 48 49 25 25 25 51 51 52 26 26 26 54 54 55 1 2 3 4 5 5 5 6 6 6 7 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 37 38 39 40 15 35 35 16 36 36 17 18 10 11 31 11 31 31 9 12 32 12 32 32 9 13 33 13 33 33 10 14 34 14 34 34 7 11 11 8 12 12 17 19 19 18 20 20 15 21 21 16 22 22 23 41 41 24 42 42 25 43 43 26 44 44 25 27 27 26 28 28 23 29 29 24 30 30 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 109.814 110.7292 110.3172 109.9539 106.4808 126.1067 127.361 106.5391 126.5989 126.6106 105.7463 106.0121 108.5317 103.3411 106.8533 117.0476 111.1428 109.1962 107.7751 109.5552 102.5076 116.0427 111.1289 108.9585 108.685 108.783 103.7238 114.4746 110.985 109.6115 108.8041 107.9163 103.059 114.2172 110.7087 111.4627 112.3392 122.5842 125.0385 112.0396 121.1806 126.7678 105.8858 132.5044 121.6095 105.9314 132.4722 121.5938 109.5465 130.6965 119.757 109.4737 130.7358 119.7904 117.729 120.5401 121.7309 117.7412 120.5325 121.7263 118.6249 119.2431 122.1319 118.6123 119.2977 122.09 121.1595 119.2284 119.6121 121.1517 119.2522 119.5961 121.1199 119.3091 119.571 121.1105 119.3395 119.55 111.2418 111.2168 112.7619 107.3445 106.998 106.9865 111.2608 112.793 111.2547 106.9597 107.3156 106.9587 111.3389 112.5106 111.304 106.9506 107.5551 106.8992 112.5588 111.3462 111.3329 106.9065 106.8897 107.5175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 39 39 39 40 40 40 15 15 35 35 13 13 35 35 16 16 36 36 14 14 36 36 17 17 13 13 18 18 14 14 1 1 1 11 11 11 31 31 31 1 1 1 10 10 10 31 31 31 2 2 2 9 9 9 32 32 32 3 3 9 9 33 33 4 4 10 10 34 34 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 7 7 15 15 8 8 16 16 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 27 27 19 19 19 25 25 25 20 20 28 28 20 20 20 26 26 26 21 21 21 23 23 23 22 22 22 24 24 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 17 17 14 14 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 27 27 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 10 11 31 9 12 32 9 13 33 10 14 34 7 11 7 11 17 19 17 19 8 12 8 12 18 20 18 20 5 11 15 21 6 12 16 22 2 12 32 2 12 32 2 12 32 3 13 33 3 13 33 3 13 33 4 14 34 4 14 34 4 14 34 5 7 5 7 5 7 6 8 6 8 6 8 7 21 7 21 23 41 23 41 8 22 8 22 24 42 24 42 25 43 25 43 26 44 26 44 25 27 25 27 26 28 26 28 23 29 23 29 24 30 24 30 21 29 21 29 45 46 47 45 46 47 22 30 22 30 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 56 41.692 166.6095 -78.2443 -62.5112 64.5843 -179.8245 -35.8386 89.3984 -153.9865 -43.3582 81.0786 -160.9037 0.1501 178.0087 -177.3887 0.4699 0.103 179.9335 177.6012 -2.5683 0.5081 -178.3172 175.0281 -3.7973 -0.636 179.9745 -175.1551 5.4554 -0.3396 -178.1359 0.3986 -179.5898 -0.1466 178.5988 -0.269 179.6313 -64.1873 172.5916 47.3869 179.4275 56.2064 -68.9983 53.0374 -70.1837 164.6116 47.5367 -74.2932 160.9867 166.7353 44.9055 -79.8146 -65.9211 172.2491 47.529 51.8703 -68.7592 164.4462 174.1566 53.5272 -73.2675 -59.539 179.8316 53.0369 -6.4124 171.1684 115.3639 -67.0553 -119.1926 58.3882 69.0616 -109.5791 -169.8161 11.5431 -43.413 137.9463 -0.312 179.6778 179.8347 -0.1754 -179.7109 0.2299 0.0977 -179.9615 0.5736 -179.3394 -179.955 0.132 179.2703 -0.7348 -0.0405 179.9544 -179.8857 0.2413 0.1269 -179.7461 179.9733 -0.0509 -0.135 179.8408 0.0218 179.9832 -179.9182 0.0432 -0.0433 179.9622 179.9619 -0.0326 -0.0104 -179.9608 179.8588 -0.0916 0.0536 -179.9688 -179.9214 0.0561 -0.0669 179.8833 179.9718 -0.078 120.3401 -120.0556 0.1259 -59.6978 59.9064 -179.912 0.0377 -179.9397 -179.9678 0.0547 -120.2224 -0.0225 120.1718 59.7831 179.983 -59.8227 -120.0484 -0.0005 119.9569 60.0004 -179.9517 -59.9943 0.0229 120.0527 -119.9759 -179.9992 -59.9694 60.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 336 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 20225 LenP2D= 60573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.34D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00514 0.00531 0.00705 0.00814 0.00821 0.00823 0.00837 0.00847 0.01248 0.01308 0.01341 0.01434 0.01459 0.01463 0.01501 0.01506 0.01509 0.01566 0.01653 0.01703 0.01720 0.01736 0.01774 0.01797 0.01802 0.01874 0.01882 0.01940 0.02126 0.02128 0.02136 0.02137 0.02140 0.02142 0.03224 0.03468 0.03664 0.04234 0.04585 0.04886 0.05187 0.05629 0.05802 0.06582 0.07131 0.07151 0.07152 0.07155 0.07169 0.07175 0.07178 0.07190 0.08117 0.08128 0.08450 0.08654 0.13118 0.15495 0.15812 0.15876 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16024 0.16068 0.16213 0.16634 0.17363 0.17879 0.18329 0.18656 0.19196 0.19798 0.20751 0.21402 0.22944 0.23139 0.23184 0.23584 0.23982 0.24022 0.24387 0.24601 0.24969 0.24996 0.24999 0.25002 0.25015 0.25143 0.25385 0.26369 0.27714 0.28804 0.30315 0.30829 0.31045 0.31367 0.31446 0.31921 0.32796 0.32833 0.32864 0.33217 0.33598 0.33699 0.33707 0.33719 0.33733 0.33763 0.33767 0.33781 0.33858 0.33874 0.33919 0.33940 0.34292 0.34867 0.34966 0.35233 0.35341 0.35412 0.36570 0.37507 0.38879 0.39128 0.39502 0.40265 0.40532 0.40918 0.41758 0.41794 0.42106 0.43149 0.43228 0.43796 0.43941 0.44298 0.44411 0.45452 0.46698 0.46785 0.46878 0.46987 0.47466 0.47962 0.48723 0.49030 0.49787 0.52669 0.53215 0.57993 RFO step: Lambda=-2.34343291D-07. 1 2 3 0.00173122 0.00000166 0.00000000 0.00000077 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 2.79124 1.88363 2.80852 1.93586 2.78050 1.89271 2.79768 1.88373 2.62839 2.64914 1.92733 2.62881 2.65571 1.92529 2.54416 2.67676 2.55851 2.66805 2.92028 2.94126 2.09688 2.91882 2.08094 2.86051 2.09007 2.84936 2.08378 2.71206 2.66199 2.70761 2.66127 2.66843 2.66755 2.67055 2.07024 2.66996 2.06982 2.66767 2.06899 2.66659 2.06843 2.72743 2.87084 2.72902 2.86946 2.87204 2.87066 2.09244 2.09248 2.08524 2.09169 2.08459 2.09204 2.09280 2.08454 2.09263 2.08405 2.09204 2.09203 1.84798 1.82825 1.83011 1.85185 1.87782 2.13573 2.26862 1.88408 2.18126 2.21630 1.82781 1.84795 1.86530 1.82940 1.89588 2.07890 1.90757 1.87933 1.85889 1.90602 1.85161 2.04647 1.91566 1.87613 1.88566 1.90491 1.86237 2.02318 1.89075 1.89064 1.90536 1.90240 1.82558 1.94272 1.90462 1.97864 1.96856 2.10859 2.20381 1.94740 2.17461 2.15855 1.82806 2.32808 2.12705 1.83379 2.32246 2.12693 1.92242 2.27369 2.08707 1.91154 2.28162 2.09002 2.06332 2.12450 2.09536 2.06250 2.12510 2.09558 2.08337 2.09265 2.10716 2.08114 2.09659 2.10546 2.10401 2.08638 2.09279 2.10406 2.08570 2.09343 2.10155 2.08907 2.09256 2.10171 2.08894 2.09253 1.94893 1.94804 1.94285 1.86037 1.88022 1.87940 1.94745 1.94391 1.94727 1.88063 1.86059 1.88001 1.95076 1.93811 1.95018 1.87978 1.86147 1.87962 1.93936 1.94948 1.95011 1.87941 1.87947 1.86207 0.68260 2.90458 -1.37367 -1.31243 0.91318 2.93046 -0.45784 1.75605 -2.48770 -0.74348 1.38192 -2.77993 0.01053 3.08486 -3.08715 -0.01282 -0.00214 3.13890 3.09103 -0.05111 0.00367 -3.06254 3.08900 0.02279 -0.00474 3.14055 -3.08862 0.05667 -0.01400 -3.08393 0.01231 -3.13179 -0.00089 3.06614 -0.00219 3.14102 -0.95340 -3.09299 1.04378 -3.01891 1.12467 -1.02174 1.09519 -1.04441 3.09237 0.67812 -1.46518 2.68943 2.76212 0.61882 -1.50976 -1.33833 2.80155 0.67298 1.06781 -1.03303 3.05338 -3.10019 1.08216 -1.11461 -0.93369 -3.03453 1.05188 0.00860 3.07326 2.14175 -1.07678 -2.01281 1.05185 1.46061 -1.59673 -2.72000 0.50586 -0.56484 2.66102 -0.00628 3.13752 3.13578 -0.00361 -3.13975 0.00082 0.00122 -3.14140 0.00432 -3.13869 -3.14046 -0.00028 3.13902 -0.00487 0.00163 3.14093 -3.13558 0.01098 0.00330 -3.13333 3.13856 -0.00154 -0.00126 -3.14137 0.00138 3.14004 -3.13921 -0.00054 -0.00145 3.14030 -3.14079 0.00096 -0.00076 -3.14021 3.13582 -0.00363 0.00144 -3.13913 3.14153 0.00097 -0.00163 3.13782 -3.14028 -0.00084 2.10476 -2.09797 0.00256 -1.03974 1.04072 3.14125 -0.00007 3.14050 3.14137 -0.00125 -2.11024 -0.00781 2.09371 1.03150 3.13393 -1.04773 -2.09148 0.00814 2.10715 1.05225 -3.13132 -1.03231 -0.00458 2.09455 -2.10422 3.13804 -1.04602 1.03839 0.00001 -0.00003 -0.00001 0.00006 -0.00002 0.00000 -0.00008 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00007 -0.00001 0.00001 0.00000 -0.00005 0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 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-0.00003 0.00013 -0.00025 0.00014 -0.00010 -0.00004 0.00013 0.00009 0.00017 -0.00019 0.00001 0.00002 -0.00009 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00005 0.00001 -0.00006 0.00002 0.00005 -0.00006 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00005 -0.00003 0.00007 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00010 0.00006 -0.00003 0.00002 0.00000 -0.00031 -0.00038 -0.00065 0.00063 0.00078 0.00046 -0.00011 0.00002 -0.00012 0.00068 0.00049 0.00059 -0.00121 -0.00013 -0.00004 0.00104 0.00077 0.00066 -0.00050 -0.00060 -0.00174 -0.00085 -0.00059 0.00030 0.00114 0.00087 -0.00005 -0.00032 0.00107 -0.00009 -0.00055 -0.00047 0.00156 0.00069 -0.00080 -0.00082 -0.00017 -0.00015 0.00025 -0.00015 -0.00013 0.00027 0.00010 0.00012 0.00052 0.00081 0.00079 0.00077 0.00085 0.00084 0.00082 0.00083 0.00082 0.00080 -0.00024 0.00004 -0.00003 0.00005 0.00033 0.00026 -0.00025 0.00003 -0.00004 -0.00261 -0.00136 -0.00245 -0.00120 -0.00243 -0.00118 -0.00113 -0.00014 -0.00118 -0.00019 -0.00121 -0.00022 -0.00014 -0.00021 -0.00006 -0.00012 0.00020 0.00003 0.00009 -0.00008 -0.00022 -0.00020 0.00001 0.00003 0.00025 0.00028 -0.00006 -0.00003 -0.00002 0.00007 0.00007 0.00016 0.00002 -0.00003 0.00000 -0.00005 0.00001 -0.00004 0.00017 0.00012 0.00004 -0.00015 0.00002 -0.00017 0.00002 0.00002 -0.00007 -0.00007 -0.00001 0.00022 0.00005 0.00028 -0.00006 -0.00006 -0.00001 -0.00001 0.00009 0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00001 -0.00025 0.00018 -0.00005 0.00013 0.00012 0.00013 -0.00006 -0.00007 -0.00006 0.00062 0.00062 0.00066 0.00062 0.00062 0.00065 -0.00234 -0.00241 -0.00244 -0.00210 -0.00217 -0.00220 2.79114 1.88355 2.80823 1.93618 2.78029 1.89276 2.79736 1.88379 2.62841 2.64919 1.92728 2.62877 2.65571 1.92525 2.54417 2.67676 2.55862 2.66804 2.92015 2.94159 2.09689 2.91905 2.08106 2.86041 2.09013 2.84947 2.08391 2.71210 2.66198 2.70762 2.66127 2.66841 2.66756 2.67056 2.07018 2.66997 2.06976 2.66767 2.06894 2.66660 2.06838 2.72739 2.87089 2.72895 2.86952 2.87209 2.87071 2.09240 2.09245 2.08518 2.09166 2.08453 2.09200 2.09277 2.08448 2.09258 2.08399 2.09205 2.09196 1.84815 1.82829 1.83024 1.85193 1.87776 2.13594 2.26842 1.88410 2.18128 2.21632 1.82776 1.84789 1.86540 1.82937 1.89597 2.07881 1.90777 1.87907 1.85923 1.90576 1.85185 2.04654 1.91556 1.87586 1.88580 1.90478 1.86229 2.02328 1.89073 1.89061 1.90549 1.90215 1.82572 1.94263 1.90458 1.97876 1.96865 2.10876 2.20362 1.94741 2.17463 2.15846 1.82807 2.32810 2.12702 1.83377 2.32246 2.12695 1.92245 2.27366 2.08707 1.91159 2.28163 2.08996 2.06334 2.12455 2.09530 2.06251 2.12515 2.09553 2.08339 2.09262 2.10717 2.08117 2.09661 2.10540 2.10401 2.08640 2.09277 2.10404 2.08572 2.09343 2.10154 2.08908 2.09256 2.10173 2.08896 2.09249 1.94889 1.94801 1.94292 1.86035 1.88024 1.87939 1.94742 1.94392 1.94731 1.88063 1.86059 1.88000 1.95073 1.93815 1.95018 1.87977 1.86146 1.87963 1.93941 1.94938 1.95017 1.87938 1.87949 1.86208 0.68229 2.90421 -1.37432 -1.31180 0.91395 2.93091 -0.45796 1.75607 -2.48782 -0.74281 1.38241 -2.77934 0.00932 3.08473 -3.08719 -0.01178 -0.00138 3.13957 3.09054 -0.05171 0.00192 -3.06339 3.08841 0.02309 -0.00361 3.14142 -3.08867 0.05635 -0.01292 -3.08403 0.01176 -3.13227 0.00067 3.06682 -0.00300 3.14020 -0.95357 -3.09314 1.04403 -3.01907 1.12454 -1.02147 1.09529 -1.04429 3.09288 0.67893 -1.46439 2.69020 2.76298 0.61966 -1.50893 -1.33750 2.80237 0.67378 1.06757 -1.03299 3.05335 -3.10014 1.08249 -1.11435 -0.93394 -3.03450 1.05185 0.00599 3.07190 2.13929 -1.07798 -2.01524 1.05067 1.45948 -1.59686 -2.72118 0.50566 -0.56605 2.66079 -0.00643 3.13731 3.13572 -0.00373 -3.13955 0.00085 0.00130 -3.14148 0.00410 -3.13889 -3.14044 -0.00025 3.13927 -0.00459 0.00158 3.14090 -3.13560 0.01105 0.00336 -3.13317 3.13859 -0.00158 -0.00126 -3.14143 0.00139 3.14000 -3.13903 -0.00042 -0.00140 3.14015 -3.14077 0.00079 -0.00074 -3.14019 3.13575 -0.00370 0.00142 -3.13891 3.14158 0.00125 -0.00169 3.13776 -3.14030 -0.00085 2.10484 -2.09795 0.00260 -1.03970 1.04069 3.14124 -0.00008 3.14025 3.14155 -0.00130 -2.11011 -0.00769 2.09385 1.03144 3.13387 -1.04779 -2.09085 0.00876 2.10781 1.05287 -3.13071 -1.03165 -0.00692 2.09214 -2.10666 3.13593 -1.04819 1.03619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.008615 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.928264e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 9 37 10 38 11 39 12 40 13 15 35 14 16 36 13 17 14 18 10 11 31 12 32 13 33 14 34 17 19 18 20 21 22 23 41 24 42 25 43 26 44 25 27 26 28 29 30 45 46 47 48 49 50 51 52 53 54 55 56 1.4771 0.9968 1.4862 1.0244 1.4714 1.0016 1.4805 0.9968 1.3909 1.4019 1.0199 1.3911 1.4053 1.0188 1.3463 1.4165 1.3539 1.4119 1.5453 1.5564 1.1096 1.5446 1.1012 1.5137 1.106 1.5078 1.1027 1.4352 1.4087 1.4328 1.4083 1.4121 1.4116 1.4132 1.0955 1.4129 1.0953 1.4117 1.0949 1.4111 1.0946 1.4433 1.5192 1.4441 1.5185 1.5198 1.5191 1.1073 1.1073 1.1035 1.1069 1.1031 1.1071 1.1075 1.1031 1.1074 1.1028 1.1071 1.1071 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 9 10 11 12 13 13 15 14 14 16 13 14 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 7 6 6 8 5 5 17 6 6 18 7 7 15 8 8 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 23 23 23 45 45 46 24 24 24 48 48 49 25 25 25 51 51 52 26 26 26 54 54 55 1 2 3 4 5 5 5 6 6 6 7 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 37 38 39 40 15 35 35 16 36 36 17 18 10 11 31 11 31 31 9 12 32 12 32 32 9 13 33 13 33 33 10 14 34 14 34 34 7 11 11 8 12 12 17 19 19 18 20 20 15 21 21 16 22 22 23 41 41 24 42 42 25 43 43 26 44 44 25 27 27 26 28 28 23 29 29 24 30 30 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 105.8817 104.7509 104.8575 106.103 107.5911 122.3683 129.9826 107.9498 124.9772 126.9845 104.7259 105.8797 106.8739 104.8166 108.6258 119.1123 109.2956 107.6777 106.5065 109.2069 106.0893 117.254 109.759 107.4946 108.0401 109.1433 106.7061 115.9194 108.3318 108.3257 109.1691 108.9994 104.5983 111.3099 109.1266 113.3675 112.7903 120.8135 126.2688 111.578 124.5962 123.676 104.7403 133.389 121.8707 105.0684 133.0673 121.864 110.1464 130.2729 119.5806 109.5233 130.7273 119.7494 118.2194 121.7251 120.0554 118.1726 121.7594 120.0678 119.3683 119.8998 120.7312 119.2407 120.1256 120.6337 120.5506 119.541 119.9082 120.5538 119.5017 119.9445 120.41 119.6948 119.8951 120.4194 119.6877 119.8929 111.6656 111.6143 111.3171 106.5912 107.7287 107.6815 111.5807 111.3777 111.5705 107.7522 106.604 107.7169 111.7701 111.0456 111.7372 107.7033 106.6541 107.6941 111.1172 111.6967 111.7331 107.6822 107.6858 106.689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 37 37 37 38 38 38 39 39 39 40 40 40 15 15 35 35 13 13 35 35 16 16 36 36 14 14 36 36 17 17 13 13 18 18 14 14 1 1 1 11 11 11 31 31 31 1 1 1 10 10 10 31 31 31 2 2 2 9 9 9 32 32 32 3 3 9 9 33 33 4 4 10 10 34 34 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 7 7 15 15 8 8 16 16 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 27 27 19 19 19 25 25 25 20 20 28 28 20 20 20 26 26 26 21 21 21 23 23 23 22 22 22 24 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 17 17 14 14 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 27 27 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 10 11 31 9 12 32 9 13 33 10 14 34 7 11 7 11 17 19 17 19 8 12 8 12 18 20 18 20 5 11 15 21 6 12 16 22 2 12 32 2 12 32 2 12 32 3 13 33 3 13 33 3 13 33 4 14 34 4 14 34 4 14 34 5 7 5 7 5 7 6 8 6 8 6 8 7 21 7 21 23 41 23 41 8 22 8 22 24 42 24 42 25 43 25 43 26 44 26 44 25 27 25 27 26 28 26 28 23 29 23 29 24 30 24 30 21 29 21 29 45 46 47 45 46 47 22 30 22 30 48 49 50 48 49 50 51 52 53 51 52 53 54 55 56 54 55 39.1099 166.4205 -78.7057 -75.1968 52.3212 167.9027 -26.2324 100.614 -142.5348 -42.5985 79.178 -159.2782 0.6033 176.7494 -176.8804 -0.7343 -0.1229 179.8457 177.1032 -2.9282 0.2101 -175.4706 176.9865 1.3058 -0.2717 179.9403 -176.965 3.2471 -0.802 -176.6964 0.7056 -179.4385 -0.0508 175.6767 -0.1257 179.9675 -54.6256 -177.2154 59.8043 -172.9711 64.4391 -58.5412 62.7497 -59.8401 177.1796 38.8536 -83.9489 154.093 158.258 35.4555 -86.5026 -76.6807 160.5168 38.5587 61.181 -59.1881 174.9459 -177.6276 62.0034 -63.8626 -53.4965 -173.8655 60.2684 0.4928 176.085 122.713 -61.6948 -115.3256 60.2666 83.6866 -91.4856 -155.8443 28.9835 -32.3627 152.465 -0.36 179.7664 179.6669 -0.2067 -179.8944 0.047 0.0698 -179.9888 0.2474 -179.8339 -179.935 -0.0163 179.8525 -0.2789 0.0935 179.9622 -179.6555 0.6292 0.1889 -179.5264 179.8264 -0.0884 -0.0725 -179.9873 0.079 179.9113 -179.8634 -0.031 -0.0829 179.9259 -179.9538 0.0549 -0.0438 -179.921 179.6691 -0.2081 0.0823 -179.8589 179.9967 0.0555 -0.0934 179.7836 -179.9251 -0.0481 120.5938 -120.2047 0.1469 -59.5728 59.6287 179.9803 -0.0039 179.9372 179.9873 -0.0716 -120.908 -0.4475 119.961 59.1007 179.5612 -60.0303 -119.8327 0.4662 120.731 60.2895 -179.4117 -59.1468 -0.2623 120.0091 -120.5631 179.7962 -59.9324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 384.2597999999997 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AuxInfo=1/0/N:27,29,28,30,19,21,20,22,23,25,24,26,15,17,16,18,9,10,11,12,13,14,5,7,6,8,1,2,3,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,24.2,26.2/rA:56OOOONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s7s15;s8s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s23;s24;s25;s26;s9;s10;s11;s12;s5;s6;s1;s2;s3;s4;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3696913 0.0571374 0.0543036 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= 316 318 318 320 321 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 27028 NPrTT= 138258 LenC2= 19920 LenP2D= 59622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.62D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 315 315 318 318 319 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1371.55344918760 -1371.59244253171 -0.038993344114 -1371.99591952471 -0.403476992991 -1372.05074766830 -0.054828143593 -1372.10445147528 -0.053703806977 -1372.11072864075 -0.006277165473 -1372.11109401378 -0.000365373035 -1372.11116265015 -0.000068636365 -1372.11117056794 -0.000007917793 -1372.11146089282 -0.000290324881 -1372.11147918374 -0.000018290915 -1372.11147681131 0.000002372428 -1372.11147949688 -0.000002685568 -1372.11147958226 -0.000000085383 -1372.11147958407 -0.000000001813 -1372.11147958420 -0.000000000126 -1372.11147958434 -0.000000000144 -1372.11147958437 -0.000000000026 -1372.11147958 18 1.366459456288e+03 -8.893535128512e+03 3.309255140430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 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. 4.67983974e-01 -4.46119491e-01 -5.82903195e-02 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016126515 0.014754277 -0.015601943 0.014968982 0.033306307 0.000994213 -0.001483823 -0.006462136 -0.030495024 -0.004062921 0.016218887 0.033347059 0.004622299 0.001162477 0.028718624 0.010120815 0.016578080 -0.022892844 0.003300351 -0.000424653 -0.004550318 -0.005801580 0.004359035 0.001364638 0.008501734 -0.006599496 0.003876619 -0.010956193 -0.021204195 -0.000930282 0.007965681 -0.009140760 0.009144564 -0.006203824 -0.018997303 -0.007286626 -0.010659498 -0.001744374 0.006136203 0.002383391 -0.010451203 -0.000639383 0.004001754 0.001241835 0.000114364 -0.003377523 0.001375515 -0.000923909 0.002137112 0.000736470 -0.011938069 -0.004985423 -0.003998238 0.007910352 0.015655092 0.002849127 -0.009540252 -0.018026239 0.003643191 0.004283890 0.017992373 0.003029962 -0.003005192 -0.017227986 0.008042283 -0.000829943 -0.004189441 -0.000853557 0.008822873 0.007950200 0.002371881 -0.006068979 -0.009412914 -0.001784920 -0.002787584 0.006919983 -0.006457332 0.004191330 -0.009233337 -0.001646199 -0.000559645 0.007832829 -0.005327074 0.002378809 -0.005316715 -0.000795464 0.007714484 0.008339961 0.000972144 -0.004984258 -0.005702993 -0.005237073 0.009777376 0.010450200 -0.010631272 -0.003068959 -0.005647543 0.010161596 0.002910069 0.006338510 0.010261519 -0.009902837 0.003464778 -0.000873662 -0.012587583 -0.007641133 -0.004793774 0.009640410 0.001345267 0.000544661 0.000951916 0.001565338 -0.005394821 -0.000931738 0.002684061 0.002113308 0.006547322 -0.000649158 -0.001143248 -0.003098979 -0.004875296 -0.000893268 -0.005331683 0.001605414 -0.004856568 0.004668614 0.000207930 0.000136020 0.004127916 0.001797322 0.002038737 -0.003197784 -0.002927646 -0.003465092 0.003012563 -0.003964690 0.002228703 0.002948163 0.000956148 0.000156420 -0.004238668 0.004925792 0.001691785 0.000219592 -0.002799219 -0.001410115 0.002831500 0.003349883 -0.002184910 -0.003351681 -0.004321336 -0.003970242 0.000497568 0.003431565 0.000604850 0.001664206 -0.005408329 0.002151862 0.000429123 -0.002195894 0.002517673 -0.001820697 0.005018772 -0.000149046 0.002562432 0.003363636 -0.004358612 -0.001221933 0.033347059 0.008466536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1372.13212828990 -1372.13213389363 -0.000005603731 -1372.13213337683 0.000000516799 -1372.13212200093 0.000011375899 -1372.13213471777 -0.000012716841 -1372.13212992586 0.000004791907 -1372.13213528899 -0.000005363125 -1372.13213546549 -0.000000176497 -1372.13213546718 -0.000000001696 -1372.13213546726 -0.000000000075 -1372.13213546733 -0.000000000074 -1372.13213547 11 1.365626311690e+03 -8.827838103966e+03 3.276648054527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 394598 IEndB= 394598 NGot= 939524096 MDV= 939270395 LenX= 939270395 LenY= 939146050 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767879 -18.761246 -18.759660 -18.754941 -14.069501 -14.043739 -14.012011 -13.983113 -9.984255 -9.971433 -9.966768 -9.963207 -9.962170 -9.956666 -9.956084 -9.940348 -9.935818 -9.925234 -9.921564 -9.919288 -9.918374 -9.911277 -9.907877 -9.904104 -9.901685 -9.900714 -9.897813 -9.892723 -9.888099 -9.885033 -0.960558 -0.954758 -0.937079 -0.929334 -0.918496 -0.904498 -0.822863 -0.798884 -0.788073 -0.769865 -0.727297 -0.712744 -0.701393 -0.692878 -0.683823 -0.667640 -0.639403 -0.633878 -0.622953 -0.612150 -0.588364 -0.577791 -0.563475 -0.553894 -0.544204 -0.540305 -0.522433 -0.521532 -0.501849 -0.487674 -0.475193 -0.465657 -0.452920 -0.440374 -0.438871 -0.433316 -0.423432 -0.418480 -0.415616 -0.410785 -0.402809 -0.399662 -0.392821 -0.389252 -0.384223 -0.384141 -0.379410 -0.374442 -0.365491 -0.362325 -0.360275 -0.352115 -0.348743 -0.347244 -0.345735 -0.335967 -0.332638 -0.322635 -0.321251 -0.315121 -0.306031 -0.302220 -0.299824 -0.298014 -0.290796 -0.287932 -0.279478 -0.277983 -0.262892 -0.247263 -0.241502 -0.232716 -0.228151 -0.220876 -0.216254 -0.211794 -0.207463 -0.192952 -0.189746 -0.066140 -0.041895 -0.026847 -0.014369 -0.007589 0.010135 0.022317 0.040533 0.059969 0.075203 0.079602 0.085814 0.087769 0.092844 0.096080 0.100533 0.105066 0.108104 0.113667 0.114245 0.115609 0.119470 0.120953 0.123461 0.131565 0.135381 0.135716 0.136870 0.138159 0.145641 0.149980 0.150693 0.153064 0.156520 0.159592 0.166520 0.167370 0.168018 0.174537 0.175777 0.180187 0.187717 0.191795 0.193557 0.199825 0.204284 0.209430 0.215749 0.219479 0.225557 0.230057 0.233209 0.234910 0.238427 0.244758 0.246473 0.251486 0.256185 0.263831 0.276314 0.277529 0.280567 0.286248 0.289724 0.291587 0.295800 0.300694 0.302768 0.313496 0.317659 0.333532 0.338120 0.345325 0.349905 0.352284 0.354856 0.356416 0.361375 0.363098 0.369665 0.371203 0.374584 0.377873 0.382173 0.384300 0.387919 0.390474 0.394302 0.397673 0.399991 0.402010 0.406186 0.412427 0.413411 0.416329 0.418157 0.422164 0.430931 0.436077 0.441173 0.450799 0.452763 0.462311 0.467311 0.470284 0.472988 0.475199 0.479521 0.487937 0.491205 0.503405 0.513739 0.517343 0.525052 0.528219 0.538257 0.541720 0.552862 0.569434 0.580647 0.584078 0.592605 0.597097 0.606063 0.616640 0.619204 0.628701 0.632493 0.640368 0.645443 0.649423 0.665846 0.671328 0.672412 0.678088 0.689919 0.697024 0.720664 0.740004 0.751724 0.758675 0.777469 0.785344 0.798689 0.810692 0.821281 0.824629 0.836156 0.850507 0.858311 0.863482 0.869098 0.870575 0.889134 0.904762 0.921077 0.927925 0.930597 0.946024 0.957416 0.960419 0.972502 0.983023 0.994363 1.000766 1.000978 1.007685 1.013248 1.016688 1.018155 1.032810 1.039088 1.050017 1.056064 1.056997 1.066466 1.080888 1.087907 1.095630 1.097300 1.102242 1.116120 1.119961 1.134485 1.138393 1.149848 1.161300 1.164973 1.180266 1.197593 1.209059 1.215540 1.221888 1.223892 1.242094 1.264062 1.303638 1.323248 1.338013 1.365960 1.377591 1.385935 1.399475 1.414279 1.437073 1.458127 1.501811 1.557318 1.578543 1.663059 1.716705 1.789603 1.844763 22.315452 22.336647 22.456603 22.481119 22.525604 22.540105 22.568987 22.593089 22.604897 22.611740 22.617678 22.630737 22.641685 22.643022 22.655663 22.670231 22.676085 22.690517 22.703466 22.721425 22.790001 22.808485 31.475259 31.497401 31.579010 31.605902 41.486718 41.525961 41.541152 41.570991 29.118339 29.118172 29.118117 29.117971 22.044117 22.044053 22.045894 22.046030 15.954197 15.958025 15.957241 15.958387 15.953678 15.953419 15.957775 15.952656 15.953468 15.956082 15.955913 15.954270 15.952754 15.953835 15.956142 15.955967 15.954386 15.955809 15.955866 15.953871 15.955921 15.955973 2.049209 2.079372 2.174817 2.167848 2.447458 2.714513 2.094995 2.084923 1.524732 1.516166 1.691420 1.656545 1.572326 1.633742 1.563020 1.657828 1.533783 1.600862 1.543233 1.618263 1.729185 1.516321 1.625022 1.480568 1.610774 1.622240 1.648181 1.614862 1.426928 1.349145 1.454648 1.568435 1.620040 1.538392 1.431999 1.486250 1.420934 1.647125 1.278088 1.424402 1.247428 1.365946 1.207789 1.234477 1.448778 1.240757 1.029607 1.397293 1.444184 1.393947 0.993370 1.262555 1.170714 0.992152 1.659353 1.163329 1.330573 1.701404 1.546070 1.569134 1.539243 2.052338 1.274059 1.470927 1.960681 1.587384 1.921985 1.381504 1.456641 2.071913 2.251491 2.223808 2.212720 2.080415 2.008924 1.565530 1.520102 1.382526 1.365186 1.712135 1.573860 1.626196 1.769364 1.617843 1.784455 2.085914 1.403365 1.803057 1.089354 1.368958 1.519024 1.265781 1.516259 1.610410 1.811725 1.313913 1.102141 1.519723 1.448152 1.553310 1.428439 1.601541 1.757703 1.261267 1.424204 1.345914 1.430000 0.997963 1.374238 1.064659 1.166245 1.530877 1.576635 1.464295 1.175325 1.648681 1.623445 1.441137 1.623113 1.400935 1.614394 0.783934 1.963320 1.450339 0.785267 1.761066 1.611948 1.835016 1.554410 1.633037 1.250943 2.056948 1.894962 1.602152 1.383247 1.987472 1.929562 1.980429 1.376603 1.806907 1.473912 1.501544 1.830052 1.336556 1.353366 1.483938 1.613580 1.759260 1.705554 1.597235 1.814383 2.014558 1.832644 2.210634 1.746261 1.792631 2.080352 1.949526 1.870214 1.884013 1.870501 2.358777 1.811753 1.712236 1.622495 2.161295 2.031559 1.535007 1.729168 1.605018 2.005011 1.862112 2.346111 1.904108 1.981997 2.087284 2.314748 2.244802 2.396018 2.167164 2.089137 1.659281 2.219601 2.340478 2.308071 2.370614 1.858690 2.366960 2.459680 2.301440 1.866458 2.042857 2.051182 1.977314 1.913088 1.652621 2.241752 2.475532 2.214134 2.362050 1.857548 2.190247 2.299591 2.862066 2.497622 2.307437 2.821467 2.375241 2.356887 2.332651 2.372108 2.654130 2.772074 2.568268 2.540370 2.369177 2.485529 2.339035 2.203861 2.257943 2.679743 2.300216 2.573248 2.865888 2.826242 2.755135 2.907722 2.568052 3.149396 2.579867 2.752933 3.068061 2.769936 2.881314 2.707417 2.846165 2.758551 2.882078 2.885020 2.782711 2.983311 2.747151 2.776675 2.877537 2.557758 2.789739 2.670459 2.641172 2.933527 2.980081 2.849334 2.894612 2.896558 2.772285 2.867199 2.700018 2.787330 2.749517 2.819570 2.779878 2.807905 2.824519 2.816961 2.813201 2.577295 2.585311 2.863972 2.890076 2.786282 2.853007 3.107819 2.619268 2.616428 2.894121 2.847958 2.971662 2.817845 2.806268 2.696807 2.703479 3.110684 3.009514 3.009273 3.753115 3.767495 3.458400 4.277167 4.159290 4.725193 4.960366 4.905215 5.129953 57.411292 57.410983 57.418906 57.415051 57.416711 57.415486 57.407986 57.407815 57.398539 57.406762 57.393441 57.392704 57.404625 57.389237 57.402485 57.383530 57.379476 57.387530 57.395530 57.395837 57.384461 57.384415 80.071339 80.072080 80.070767 80.069735 105.851594 105.847867 105.844731 105.842288 1.365626311690D+03 PT12403.200S 2018-03-16T03:38:20.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13223 0.85960 0.93111 0.91653 1.26120 1.00368 1.20825 0.47720 0.25099 0.46377 1.13227 0.85952 0.93692 0.91846 1.05357 1.09747 1.31343 0.25501 0.37160 0.52565 1.13226 0.85954 0.93875 0.90630 1.33390 1.15285 0.98019 0.52564 0.38054 0.24838 1.13230 0.85948 0.94192 0.90656 1.32630 1.03516 1.09688 0.51582 0.24213 0.37298 1.15915 0.83108 0.82939 0.73643 0.97559 1.13376 1.00961 0.12574 0.44909 0.17790 1.15914 0.83107 0.82771 0.74875 0.99365 1.07086 1.05583 0.15323 0.32016 0.28561 1.15974 0.83026 0.87788 0.78682 0.99575 0.90487 1.02686 0.10033 0.30766 0.10591 1.15974 0.83029 0.87644 0.77951 0.91465 1.00387 1.00995 -0.00721 0.32051 0.25563 1.17443 0.81399 0.74423 0.58984 0.90443 0.81518 0.83708 0.12718 0.04284 0.09835 1.17442 0.81395 0.74283 0.59974 0.91563 0.74875 0.89405 0.18964 0.07667 0.11215 1.17436 0.81393 0.73840 0.61421 0.91175 0.93553 0.73424 0.11913 0.12763 0.01295 1.17433 0.81390 0.73101 0.65729 0.90154 0.90627 0.78211 0.09265 0.15243 0.05575 1.17442 0.81398 0.77450 0.33448 0.86898 0.81814 0.85096 -0.10057 0.20586 0.09420 1.17444 0.81400 0.77561 0.32110 0.92084 0.79821 0.81501 -0.11825 0.16210 0.08456 1.17430 0.81396 0.75900 0.29551 0.90228 0.83926 0.86286 -0.10161 0.19553 -0.01476 1.17431 0.81396 0.75982 0.29805 0.83192 0.89534 0.87491 -0.04713 0.07063 0.07279 1.17431 0.81392 0.76066 0.38745 0.85012 0.82875 0.93019 0.01556 0.21399 0.04530 1.17431 0.81392 0.76030 0.39139 0.89016 0.84206 0.87814 -0.01828 0.15108 0.12970 1.17428 0.81402 0.74384 0.54253 0.90367 0.81073 0.94326 0.19095 0.26205 0.22233 1.17428 0.81402 0.74413 0.54146 0.90483 0.86441 0.88835 0.17186 0.24806 0.24570 1.17432 0.81396 0.74874 0.55516 0.92310 0.78380 0.93743 0.15000 0.24365 0.26358 1.17432 0.81396 0.74862 0.55747 0.90549 0.86107 0.87812 0.18997 0.22014 0.24747 1.17435 0.81393 0.75501 0.37945 0.90085 0.78266 0.91523 -0.09911 0.19682 -0.23482 1.17436 0.81393 0.75577 0.38067 0.90302 0.83723 0.85628 -0.08095 0.00648 -0.06350 1.17434 0.81394 0.75386 0.37777 0.91673 0.78793 0.89847 -0.11037 0.20336 -0.21619 1.17434 0.81393 0.75425 0.37785 0.90314 0.84563 0.85374 -0.05407 -0.00555 -0.06257 1.17416 0.81427 0.72339 0.73093 0.88989 0.92345 0.93622 0.16337 0.22633 0.25429 1.17415 0.81427 0.72326 0.73229 0.91020 0.91289 0.92741 0.19389 0.20996 0.23623 1.17416 0.81427 0.72337 0.73033 0.92453 0.92356 0.90108 0.22316 0.22488 0.19775 1.17415 0.81427 0.72321 0.73156 0.90024 0.93134 0.91846 0.17889 0.24147 0.22255 0.50573 0.20448 0.50304 0.20082 0.50643 0.24001 0.49645 0.17989 0.49170 0.19516 0.49383 0.18574 0.47464 0.14963 0.47027 0.16290 0.46938 0.15740 0.47636 0.17304 0.52053 0.23237 0.51994 0.22983 0.51699 0.22403 0.51725 0.22432 0.51152 0.26266 0.51147 0.26241 0.51504 0.25157 0.51110 0.26132 0.51471 0.25041 0.51106 0.26100 0.51209 0.26498 0.51442 0.24680 0.51201 0.26440 0.51430 0.24682 0.51172 0.26340 0.51165 0.26274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.504565 -0.463900 -0.458351 -0.429510 -0.427751 -0.446015 -0.096077 -0.143369 -0.147537 -0.267824 -0.182132 -0.267280 0.165044 0.252381 0.273667 0.255408 -0.020251 -0.012780 -0.607656 -0.597088 -0.593752 -0.596635 0.415612 0.416724 0.400153 0.399310 -0.836308 -0.834547 -0.837090 -0.836150 0.289795 0.296138 0.253558 0.323657 0.313143 0.320432 0.375725 0.366830 0.373219 0.350601 0.247108 0.250232 0.258986 0.258433 0.225829 0.226113 0.233388 0.227581 0.234874 0.227945 0.222933 0.238780 0.223595 0.238879 0.224880 0.225615 0.00000 -14.04374 -14.01201 -13.98311 -9.98425 -9.97143 -9.96677 -9.96321 -9.96217 -9.95667 -9.95608 -9.94035 -9.93582 -9.92523 -9.92156 -9.91929 -9.91837 -9.91128 -9.90788 -9.90410 -9.90168 -9.90071 -9.89781 -9.89272 -9.88810 -9.88503 -0.96056 -0.95476 -0.93708 -0.92933 -0.91850 -0.90450 -0.82286 -0.79888 -0.78807 -0.76986 -0.72730 -0.71274 -0.70139 -0.69288 -0.68382 -0.66764 -0.63940 -0.63388 -0.62295 -0.61215 -0.58836 -0.57779 -0.56348 -0.55389 -0.54420 -0.54031 -0.52243 -0.52153 -0.50185 -0.48767 -0.47519 -0.46566 -0.45292 -0.44037 -0.43887 -0.43332 -0.42343 -0.41848 -0.41562 -0.41078 -0.40281 -0.39966 -0.39282 -0.38925 -0.38422 -0.38414 -0.37941 -0.37444 -0.36549 -0.36232 -0.36027 -0.35211 -0.34874 -0.34724 -0.34574 -0.33597 -0.33264 -0.32264 -0.32125 -0.31512 -0.30603 -0.30222 -0.29982 -0.29801 -0.29080 -0.28793 -0.27948 -0.27798 -0.26289 -0.24726 -0.24150 -0.23272 -0.22815 -0.22088 -0.21625 -0.21179 -0.20746 -0.19295 -0.18975 -0.06614 -0.04190 -0.02685 -0.01437 -0.00759 0.01013 0.02232 0.04053 0.05997 0.07520 0.07960 0.08581 0.08777 0.09284 0.09608 0.10053 0.10507 0.10810 0.11367 0.11424 0.11561 0.11947 0.12095 0.12346 0.13157 0.13538 0.13572 0.13687 0.13816 0.14564 0.14998 0.15069 0.15306 0.15652 0.15959 0.16652 0.16737 0.16802 0.17454 0.17578 0.18019 0.18772 0.19180 0.19356 0.19982 0.20428 0.20943 0.21575 0.21948 0.22556 0.23006 0.23321 0.23491 0.23843 0.24476 0.24647 0.25149 0.25618 0.26383 0.27631 0.27753 0.28057 0.28625 0.28972 0.29159 0.29580 0.30069 0.30277 0.31350 0.31766 0.33353 0.33812 0.34532 0.34991 0.35228 0.35486 0.35642 0.36137 0.36310 0.36966 0.37120 0.37458 0.37787 0.38217 0.38430 0.38792 0.39047 0.39430 0.39767 0.39999 0.40201 0.40619 0.41243 0.41341 0.41633 0.41816 0.42216 0.43093 0.43608 0.44117 0.45080 0.45276 0.46231 0.46731 0.47028 0.47299 0.47520 0.47952 0.48794 0.49121 0.50341 0.51374 0.51734 0.52505 0.52822 0.53826 0.54172 0.55286 0.56943 0.58065 0.58408 0.59260 0.59710 0.60606 0.61664 0.61920 0.62870 0.63249 0.64037 0.64544 0.64942 0.66585 0.67133 0.67241 0.67809 0.68992 0.69702 0.72066 0.74000 0.75172 0.75868 0.77747 0.78534 0.79869 0.81069 0.82128 0.82463 0.83616 0.85051 0.85831 0.86348 0.86910 0.87057 0.88913 0.90476 0.92108 0.92792 0.93060 0.94602 0.95742 0.96042 0.97250 0.98302 0.99436 1.00077 1.00098 1.00768 1.01325 1.01669 1.01816 1.03281 1.03909 1.05002 1.05606 1.05700 1.06647 1.08089 1.08791 1.09563 1.09730 1.10224 1.11612 1.11996 1.13449 1.13839 1.14985 1.16130 1.16497 1.18027 1.19759 1.20906 1.21554 1.22189 1.22389 1.24209 1.26406 1.30364 1.32325 1.33801 1.36596 1.37759 1.38594 1.39947 1.41428 1.43707 1.45813 1.50181 1.55732 1.57854 1.66306 1.71671 1.78960 1.84476 22.31545 22.33665 22.45660 22.48112 22.52560 22.54011 22.56899 22.59309 22.60490 22.61174 22.61768 22.63074 22.64168 22.64302 22.65566 22.67023 22.67608 22.69052 22.70347 22.72143 22.79000 22.80849 31.47526 31.49740 31.57901 31.60590 41.48672 41.52596 41.54115 41.57099 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 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0.90898 0.92260 0.19184 0.21465 0.23126 1.17420 0.81429 0.72227 0.73803 0.91978 0.91883 0.89065 0.22637 0.22678 0.19408 1.17419 0.81430 0.72217 0.73946 0.88817 0.92599 0.91751 0.17647 0.23879 0.22413 0.51495 0.23237 0.51102 0.18349 0.51420 0.24360 0.50662 0.18167 0.48061 0.18883 0.48736 0.18683 0.46424 0.14915 0.44706 0.17742 0.46370 0.14904 0.47813 0.16586 0.51566 0.24372 0.51508 0.23993 0.51430 0.23255 0.51416 0.23084 0.50847 0.26697 0.50842 0.26619 0.51261 0.25843 0.50798 0.26356 0.51237 0.25644 0.50789 0.26355 0.50872 0.26954 0.51235 0.25284 0.50873 0.26870 0.51212 0.25174 0.50821 0.26558 0.50827 0.26606 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.518003 -0.479428 -0.477089 -0.428269 -0.425531 -0.439781 -0.090694 -0.209855 -0.110824 -0.282137 -0.184498 -0.272404 0.148112 0.307206 0.290765 0.249322 -0.024648 0.024743 -0.581573 -0.575991 -0.570578 -0.576810 0.386254 0.387072 0.368737 0.375154 -0.824038 -0.820617 -0.825276 -0.821182 0.252677 0.305488 0.242195 0.311710 0.330559 0.325810 0.386619 0.375522 0.387264 0.356012 0.240616 0.244983 0.253156 0.255003 0.224560 0.225393 0.228957 0.228460 0.231184 0.228564 0.221739 0.234813 0.222563 0.236139 0.226207 0.225670 0.00000 1.05553950e+00 -1.02833101e+00 1.19982809e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6829 -2.6138 0.3050 3.7580 -130.8048 -177.5069 -176.7162 -4.0384 6.3299 -9.4327 30.8712 -15.8310 -15.0402 -4.0384 6.3299 -9.4327 75.2440 26.3345 19.3945 38.6399 -37.7569 4.0907 -27.5352 7.9979 21.4688 -26.3031 -19840.5971 -1510.4639 -2386.6215 -445.8589 -349.4730 -518.6545 150.9929 -317.4819 101.1209 -4040.0379 -4007.1381 -608.3699 -38.5159 -112.8301 -157.9273 0 -1372.1321355 9.695E-9 2.999E-5 22.9519883,-11.7699369,-11.1820514,-3.0024836,4.706132,-7.0130041 C01 [X(C22H26N4O4)] 1.0555395 -1.028331 0.1199828 @ 0.000010843 0.000054471 0.000016643 -0.000067657 0.000018258 0.000025324 -0.000029976 -0.000044465 0.000017403 0.000036157 -0.000043885 -0.000035991 0.000025492 0.000116022 -0.000036885 -0.000003915 0.000070531 0.000094214 0.000021079 0.000069675 0.000027989 0.000023949 0.000099923 0.000094844 0.000011269 0.000041890 0.000054269 0.000060815 0.000027063 -0.000078088 -0.000041581 -0.000017319 -0.000010882 -0.000006779 0.000041694 0.000043336 -0.000012848 -0.000110760 -0.000054777 -0.000042367 -0.000092194 -0.000088848 -0.000005860 -0.000045558 -0.000009462 0.000003247 -0.000031663 -0.000028811 -0.000003185 -0.000021814 0.000014816 0.000004802 -0.000009277 -0.000028452 0.000021662 -0.000006375 -0.000023345 -0.000025259 -0.000011041 0.000008589 0.000019981 -0.000011844 0.000001129 -0.000008478 0.000012185 0.000005256 0.000006626 0.000001677 0.000025933 0.000012394 0.000018425 -0.000036679 -0.000019897 -0.000003087 -0.000024554 0.000000984 -0.000024802 0.000014688 -0.000013650 -0.000002006 -0.000015626 0.000007218 -0.000008852 0.000002723 -0.000002196 0.000003129 0.000016196 0.000005587 -0.000000496 -0.000017641 -0.000011660 -0.000003108 0.000010441 -0.000006837 -0.000023522 0.000014877 0.000013603 -0.000002934 0.000012433 -0.000026997 -0.000014275 0.000008964 -0.000012595 -0.000002187 0.000002557 -0.000000772 0.000011497 0.000004679 -0.000009603 -0.000029327 -0.000010494 0.000057532 -0.000028021 -0.000016672 0.000002660 0.000009145 0.000006520 -0.000004409 -0.000021367 -0.000017771 0.000000098 0.000003444 0.000006990 0.000002323 0.000005473 -0.000006473 -0.000003488 -0.000000175 -0.000005693 0.000003407 -0.000003014 0.000003721 0.000007144 0.000002254 -0.000005132 0.000003940 -0.000003988 -0.000004883 -0.000000691 -0.000000927 0.000006094 -0.000004649 0.000002468 0.000000658 0.000003492 0.000003766 -0.000002126 -0.000002132 0.000001865 0.000005727 0.000007305 -0.000001886 -0.000002282 -0.000007870 -0.000001626 -0.000006813 0.000003078 -0.000009720 -0.000003511 0.000003433 -0.000007119 -0.000002715 -0.000004146 0.000017788 0.000008128 -0.000000624 0.000005991 0.000019465 384.2597999999997 AuxInfo=1/0/N:27,29,28,30,19,21,20,22,23,25,24,26,15,17,16,18,9,10,11,12,13,14,5,7,6,8,1,2,3,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,24.2,26.2/rA:56OOOONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s7s15;s8s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s23;s24;s25;s26;s9;s10;s11;s12;s5;s6;s1;s2;s3;s4;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271287 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H26N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.2597999999997 0 1 AuxInfo=1/0/N:27,29,28,30,19,21,20,22,23,25,24,26,15,17,16,18,9,10,11,12,13,14,5,7,6,8,1,2,3,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,24.2,26.2/rA:56OOOONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s7s15;s8s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s23;s24;s25;s26;s9;s10;s11;s12;s5;s6;s1;s2;s3;s4;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26960.inp" -scrdir="/scratch/" chk=000271287-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271287 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000055 0.052106 0.017877 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.545218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2813.4316029329 352 824 352 109 109 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 56 56 56 1.00e+00 60 F C22H26N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2597999999997 AuxInfo=1/0/N:27,29,28,30,19,21,20,22,23,25,24,26,15,17,16,18,9,10,11,12,13,14,5,7,6,8,1,2,3,4/E:(1,3)(2,4)(5,7)(6,8)(9,11)(10,12)(13,15)(14,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.3,22.3,24.2,26.2/rA:56OOOONNN2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s7s11;s6s8s12;s5;s6;s7s15;s8s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s23;s24;s25;s26;s9;s10;s11;s12;s5;s6;s1;s2;s3;s4;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3696913 0.0571374 0.0543036 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= 27028 NPrTT= 138258 LenC2= 19920 LenP2D= 59622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.62D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 318 319 319 320 320 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1371.60883049455 -1371.62884738001 -0.020016885459 -1372.02115535262 -0.392307972612 -1372.08755886724 -0.066403514618 -1372.12540430250 -0.037845435259 -1372.13169551600 -0.006291213503 -1372.13198253216 -0.000287016163 -1372.13203166026 -0.000049128101 -1372.13204096492 -0.000009304658 -1372.13207159505 -0.000030630127 -1372.13208650329 -0.000014908238 -1372.13208560099 0.000000902296 -1372.13208671025 -0.000001109263 -1372.13208672890 -0.000000018644 -1372.13208672946 -0.000000000564 -1372.13208672958 -0.000000000117 -1372.13208672959 -0.000000000015 -1372.13208673 17 1.365626580108e+03 -8.827839046109e+03 3.276648776339e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395182 IEndB= 395182 NGot= 939524096 MDV= 939269811 LenX= 939269811 LenY= 939145466 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523180 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= 600000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 7.76D+02 1.52D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 2.34D+02 2.18D+00. 168 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 7.82D-01 7.90D-02. 168 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 4.58D-04 1.39D-03. 120 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 5.41D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 6.05D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 3.37D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 804 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 445.980 26.608 252.525 -25.543 2.351 191.453 696.352 57.061 506.603 -45.058 7.695 350.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10755.500S 2018-03-16T04:23:24.000+01:00 -18.76787 -18.76124 -18.75965 -18.75495 -14.06949 -14.04373 -14.01200 -13.98310 -9.98425 -9.97142 -9.96677 -9.96321 -9.96215 -9.95666 -9.95609 -9.94035 -9.93581 -9.92523 -9.92156 -9.91928 -9.91836 -9.91128 -9.90787 -9.90410 -9.90168 -9.90072 -9.89782 -9.89272 -9.88810 -9.88503 -0.96056 -0.95475 -0.93707 -0.92933 -0.91849 -0.90450 -0.82286 -0.79888 -0.78807 -0.76986 -0.72729 -0.71274 -0.70139 -0.69287 -0.68382 -0.66764 -0.63940 -0.63388 -0.62295 -0.61215 -0.58836 -0.57779 -0.56347 -0.55389 -0.54420 -0.54030 -0.52243 -0.52153 -0.50185 -0.48767 -0.47519 -0.46566 -0.45291 -0.44037 -0.43887 -0.43332 -0.42343 -0.41847 -0.41561 -0.41078 -0.40281 -0.39965 -0.39282 -0.38925 -0.38422 -0.38414 -0.37941 -0.37444 -0.36549 -0.36232 -0.36028 -0.35211 -0.34875 -0.34724 -0.34573 -0.33597 -0.33263 -0.32263 -0.32125 -0.31512 -0.30603 -0.30222 -0.29983 -0.29801 -0.29079 -0.28793 -0.27947 -0.27798 -0.26289 -0.24726 -0.24150 -0.23272 -0.22815 -0.22087 -0.21625 -0.21179 -0.20746 -0.19295 -0.18974 -0.06613 -0.04189 -0.02685 -0.01437 -0.00759 0.01015 0.02234 0.04054 0.05997 0.07520 0.07961 0.08581 0.08776 0.09285 0.09608 0.10053 0.10508 0.10810 0.11367 0.11425 0.11561 0.11948 0.12096 0.12347 0.13158 0.13539 0.13573 0.13688 0.13815 0.14565 0.14998 0.15070 0.15308 0.15653 0.15960 0.16652 0.16738 0.16804 0.17453 0.17579 0.18020 0.18773 0.19179 0.19356 0.19984 0.20427 0.20947 0.21575 0.21949 0.22557 0.23006 0.23321 0.23492 0.23844 0.24475 0.24646 0.25150 0.25620 0.26386 0.27632 0.27753 0.28057 0.28625 0.28972 0.29163 0.29586 0.30074 0.30277 0.31352 0.31768 0.33353 0.33815 0.34534 0.34987 0.35230 0.35482 0.35644 0.36140 0.36311 0.36968 0.37123 0.37460 0.37789 0.38220 0.38431 0.38793 0.39048 0.39426 0.39771 0.40002 0.40204 0.40622 0.41245 0.41342 0.41638 0.41821 0.42222 0.43097 0.43609 0.44118 0.45081 0.45277 0.46233 0.46734 0.47031 0.47300 0.47524 0.47954 0.48797 0.49120 0.50343 0.51375 0.51733 0.52508 0.52825 0.53828 0.54171 0.55287 0.56943 0.58067 0.58409 0.59258 0.59708 0.60608 0.61665 0.61921 0.62872 0.63249 0.64039 0.64546 0.64943 0.66583 0.67134 0.67244 0.67810 0.68993 0.69703 0.72067 0.74002 0.75176 0.75868 0.77749 0.78537 0.79868 0.81071 0.82126 0.82463 0.83616 0.85052 0.85830 0.86349 0.86911 0.87058 0.88915 0.90477 0.92108 0.92793 0.93060 0.94602 0.95741 0.96042 0.97251 0.98304 0.99436 1.00078 1.00097 1.00770 1.01325 1.01669 1.01812 1.03282 1.03908 1.05002 1.05607 1.05697 1.06648 1.08089 1.08791 1.09561 1.09731 1.10225 1.11613 1.11998 1.13450 1.13841 1.14984 1.16130 1.16503 1.18028 1.19761 1.20904 1.21555 1.22190 1.22392 1.24211 1.26409 1.30364 1.32325 1.33806 1.36596 1.37757 1.38593 1.39949 1.41429 1.43710 1.45818 1.50183 1.55736 1.57858 1.66305 1.71672 1.78960 1.84476 22.31545 22.33665 22.45661 22.48113 22.52560 22.54011 22.56899 22.59309 22.60490 22.61175 22.61768 22.63074 22.64168 22.64303 22.65566 22.67023 22.67608 22.69052 22.70347 22.72143 22.79000 22.80849 31.47527 31.49742 31.57902 31.60592 41.48672 41.52597 41.54116 41.57099 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.517963 -0.479429 -0.477128 -0.428280 -0.425746 -0.439703 -0.090940 -0.209852 -0.111102 -0.282172 -0.184344 -0.272331 0.148565 0.307091 0.290897 0.249431 -0.024439 0.024699 -0.581608 -0.576001 -0.570626 -0.576759 0.386128 0.387027 0.368791 0.375250 -0.824048 -0.820567 -0.825236 -0.821252 0.252719 0.305488 0.242110 0.311666 0.330579 0.325800 0.386610 0.375515 0.387266 0.356004 0.240585 0.244967 0.253130 0.254983 0.224564 0.225398 0.228964 0.228454 0.231179 0.228559 0.221723 0.234810 0.222543 0.236144 0.226211 0.225678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N N N C C C C C C C C C C C C C C C C C C C C C C -0.131353 -0.103914 -0.089862 -0.072276 -0.095167 -0.113903 -0.090940 -0.209852 0.141617 0.023316 0.057766 0.039335 0.148565 0.307091 0.290897 0.249431 -0.024439 0.024699 -0.341023 -0.331035 -0.317497 -0.321776 0.386128 0.387027 0.368791 0.375250 -0.145122 -0.132375 -0.146161 -0.133219 0.00000 1.01508956e+00 -4.57962295e-01 -9.72420936e-01 4.45980303e+02 2.66077427e+01 2.52524559e+02 -2.55425491e+01 2.35138327e+00 1.91452958e+02 -7.4930 -4.6087 -0.0010 -0.0001 0.0005 1.3615 11.8978 13.4065 27.5414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5756 13.1575 27.2786 29.3657 49.8793 61.2052 89.1667 98.6604 109.9697 116.9451 121.8334 132.8061 145.0935 148.0244 154.3553 158.9227 179.4909 184.9378 205.8830 242.0092 249.3531 280.1996 288.2176 298.6478 300.7240 321.0264 325.6974 329.3964 332.6037 350.4799 369.4470 372.2691 398.3963 416.3149 435.8322 437.2636 442.8297 453.1773 467.0772 486.7389 506.4132 519.1335 541.9012 566.0279 583.2021 591.9518 619.5793 632.3709 643.2652 653.1360 655.0974 656.6139 716.8413 717.0917 726.4703 727.4521 757.8102 769.9611 773.4102 775.9225 776.6575 795.1542 854.3639 859.3476 860.7092 862.3866 889.9014 891.5983 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