Gaussian 09 GINC-KIMIK2068 CBGUSER 000200199 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.29499999999973 0 1 AuxInfo=1/0/N:27,28,21,22,29,25,26,14,15,17,18,10,11,12,13,23,24,16,19,3,9,8,6,20,7,4,5,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s4;s6;s7;s8;s8;s10;s11s14;s2;s9;s9;s1s16;s1;s2;s2;s12s20;s13s20;s17;s18;s21;s22;s25s26;s3;s3;s10;s11;s12;s13;s16;s16;s14;s15;s17;s18;s19;s19;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1538.inp" -scrdir="/scratch/" chk=000200199.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200199 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R60 R61 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 26 26 27 27 27 28 28 28 29 19 20 16 21 22 4 6 30 31 5 9 7 8 7 10 11 12 13 17 18 14 32 15 33 23 34 24 35 15 38 39 19 36 37 25 40 26 41 42 43 23 24 27 44 45 28 46 47 48 49 29 50 29 51 52 53 54 55 56 57 58 1.4631 1.3735 1.4953 1.4998 1.5019 1.5231 1.5067 1.1066 1.1055 1.3639 1.4629 1.4783 1.463 1.4272 1.3854 1.3889 1.4027 1.4101 1.4064 1.4058 1.4059 1.0861 1.4045 1.088 1.3976 1.0914 1.3884 1.0911 1.397 1.0886 1.0885 1.5365 1.1113 1.1121 1.3963 1.0905 1.3969 1.0881 1.1018 1.1018 1.4006 1.4117 1.5291 1.1113 1.1142 1.5292 1.1115 1.1133 1.0846 1.0869 1.3988 1.0889 1.3984 1.0886 1.0947 1.0987 1.0959 1.0947 1.0988 1.0959 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 A105 A106 19 16 16 21 4 4 4 6 6 30 3 3 5 4 4 7 3 3 7 5 5 6 5 5 12 4 4 17 6 6 14 7 7 15 8 8 23 8 8 24 10 10 15 11 11 14 2 2 2 19 19 36 9 9 25 9 9 26 1 1 1 16 16 42 1 1 23 2 2 2 27 27 44 2 2 2 28 28 46 12 12 20 13 13 20 17 17 29 18 18 29 21 21 21 52 52 53 22 22 22 55 55 56 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 20 21 22 22 6 30 31 30 31 31 5 9 9 7 8 8 7 10 10 6 11 11 12 13 13 17 18 18 14 32 32 15 33 33 23 34 34 24 35 35 15 38 38 14 39 39 19 36 37 36 37 37 25 40 40 26 41 41 16 42 43 42 43 43 23 24 24 27 44 45 44 45 45 28 46 47 46 47 47 20 48 48 20 49 49 29 50 50 29 51 51 52 53 54 53 54 54 55 56 57 56 57 57 26 58 58 118.2351 112.0556 111.0553 111.7382 102.9472 111.1645 111.8821 112.2189 111.9782 106.758 110.8473 120.5831 128.5609 109.0355 128.1484 122.8149 108.9514 130.0775 120.97 108.2162 131.331 120.4494 120.4103 120.0209 119.5687 120.158 120.4815 119.3593 118.2012 121.3078 120.491 118.3937 120.9198 120.6854 120.8628 119.6061 119.5311 120.6177 119.4827 119.8984 120.9987 119.2793 119.7218 120.9834 119.3106 119.706 106.3429 114.267 111.5973 109.8993 109.2288 105.4764 120.187 119.6556 120.157 120.1575 120.011 119.8294 102.2816 108.8951 109.2396 112.9786 112.4298 110.6104 125.4528 112.8359 121.7113 110.071 112.8082 107.8769 110.2807 109.0543 106.6032 109.8741 112.7642 108.342 110.194 108.9984 106.5385 118.4966 119.7819 121.7215 118.7421 121.8217 119.4362 120.2239 119.7943 119.9817 120.247 119.8173 119.9356 111.0277 110.843 112.1613 107.8892 107.8348 106.8804 111.0299 110.8848 112.0704 107.9255 107.9058 106.8229 119.8248 120.0826 120.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D149 D150 20 20 20 19 19 21 21 21 22 22 22 16 16 16 22 22 22 16 16 16 21 21 21 6 6 30 30 31 31 4 4 30 30 31 31 3 3 9 9 3 3 5 5 4 4 8 8 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 5 5 13 13 5 5 12 12 4 4 18 18 4 4 17 17 6 6 32 32 7 7 33 33 8 8 34 34 8 8 35 35 10 10 38 38 2 2 2 36 36 36 37 37 37 9 9 40 40 9 9 41 41 1 1 24 24 1 1 23 23 2 2 2 44 44 44 45 45 45 2 2 2 46 46 46 47 47 47 17 17 50 50 18 18 51 51 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 19 19 19 20 20 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 23 23 23 23 24 24 24 24 15 15 15 15 19 19 19 19 19 19 19 19 19 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 16 42 43 23 24 19 36 37 19 36 37 27 44 45 27 44 45 28 46 47 28 46 47 5 9 5 9 5 9 7 10 7 10 7 10 7 8 7 8 17 18 17 18 6 11 6 11 12 13 12 13 5 11 5 11 14 32 14 32 15 33 15 33 23 34 23 34 24 35 24 35 25 40 25 40 26 41 26 41 15 38 15 38 14 39 14 39 20 48 20 48 20 49 20 49 11 39 11 39 1 42 43 1 42 43 1 42 43 29 50 29 50 29 51 29 51 12 48 12 48 13 49 13 49 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 26 58 26 58 25 58 25 58 -178.9531 61.2583 -59.641 -0.1169 179.8796 -138.4123 100.1699 -19.3863 95.8432 -25.5746 -145.1307 71.9173 -51.7236 -169.1976 -162.7126 73.6465 -43.8275 -159.4149 77.2348 -40.4333 74.664 -48.6863 -166.3544 0.1482 179.1644 -120.1886 58.8276 120.557 -60.4268 0.1764 179.8082 119.786 -60.5822 -120.1664 59.4654 -0.4061 179.9998 -179.323 1.0829 -134.6103 44.9859 44.2139 -136.1899 0.5169 -178.7935 -179.8629 0.8266 53.6689 -126.4395 -125.8745 54.017 -0.4163 178.9831 179.9123 -0.6883 -179.3481 0.5785 0.2457 -179.8276 179.8853 0.2738 0.6451 -178.9664 179.6104 -0.482 -0.2817 179.626 -179.8218 0.5911 0.0707 -179.5164 179.4335 -0.7701 -0.1673 179.6292 -179.5893 0.9447 0.0102 -179.4558 0.2131 -179.9392 -179.7141 0.1335 -0.1906 179.9132 179.4218 -0.4743 0.2297 -179.8856 -179.678 0.2067 0.1812 -179.788 179.7665 -0.2027 -0.2456 179.6501 179.9075 -0.1968 -173.8897 -56.9984 69.0647 -49.7207 67.1706 -166.7663 65.5448 -177.564 -51.5008 0.1498 -179.9403 -179.6456 0.2643 0.1652 -179.8085 179.6322 -0.3416 -179.9737 0.1439 0.03 -179.8523 179.769 -0.2611 -0.2343 179.7356 171.3139 51.4135 -67.9641 -63.5861 176.5135 57.136 53.1522 -66.7482 173.8742 170.4256 50.4502 -68.8225 -64.73 175.2946 56.0219 51.8477 -68.1276 172.5997 0.0259 179.9689 -179.8838 0.0592 -0.1835 179.8734 179.7902 -0.1528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 348 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 58 58 58 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= 137199 LenC2= 20392 LenP2D= 60695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.30D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00285 0.00352 0.00416 0.00469 0.00504 0.00634 0.00846 0.00878 0.01054 0.01286 0.01485 0.01623 0.01642 0.01753 0.01799 0.01813 0.01969 0.01989 0.02017 0.02026 0.02052 0.02056 0.02061 0.02069 0.02078 0.02082 0.02083 0.02085 0.02101 0.02103 0.02106 0.02111 0.02115 0.02121 0.02123 0.02127 0.02138 0.02148 0.02160 0.02183 0.04225 0.04312 0.04610 0.04949 0.05306 0.05391 0.05428 0.05434 0.05509 0.05543 0.05613 0.05654 0.05803 0.07017 0.08638 0.08822 0.09334 0.09380 0.09507 0.10924 0.12539 0.12847 0.12898 0.13468 0.15438 0.15700 0.15896 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16012 0.16019 0.16061 0.16073 0.16178 0.19351 0.19838 0.21662 0.21741 0.21985 0.21993 0.22016 0.22035 0.22352 0.22579 0.22908 0.23251 0.23504 0.23744 0.23833 0.24206 0.24626 0.24805 0.24935 0.24980 0.25519 0.27949 0.28626 0.28950 0.29401 0.29600 0.29697 0.30807 0.31638 0.32247 0.32285 0.32383 0.32435 0.32464 0.32655 0.32937 0.33082 0.33381 0.33470 0.33500 0.33805 0.33816 0.33898 0.34124 0.34239 0.34295 0.34540 0.34662 0.34689 0.34792 0.34855 0.34946 0.34972 0.34979 0.35004 0.35039 0.35071 0.35126 0.35216 0.35320 0.35674 0.36426 0.37061 0.37361 0.37829 0.40829 0.41463 0.41546 0.41588 0.41835 0.43855 0.44465 0.44863 0.44941 0.45013 0.45565 0.45652 0.45929 0.46479 0.46648 0.47242 0.49010 0.50461 0.52349 RFO step: Lambda=-7.94751508D-08. 1 2 0.00127633 0.00000091 0.00000053 0.00000008 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 R60 R61 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 A103 A104 A105 A106 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 D149 D150 2.78839 2.64904 2.80394 2.80888 2.81295 2.89393 2.86260 2.09343 2.09636 2.63177 2.79144 2.80106 2.80825 2.69742 2.65308 2.67364 2.68158 2.69251 2.69764 2.69637 2.68207 2.07187 2.67383 2.06935 2.66595 2.06977 2.65728 2.07073 2.67808 2.07090 2.07128 2.89966 2.10554 2.08625 2.66256 2.06689 2.66584 2.07106 2.09643 2.09269 2.68051 2.67878 2.91099 2.11564 2.08818 2.91157 2.11561 2.09077 2.06709 2.06805 2.67542 2.07120 2.67171 2.07125 2.09019 2.08615 2.08880 2.09018 2.08618 2.08829 2.07056 2.05640 1.98561 1.96715 1.98253 1.81259 1.94112 1.95183 1.96844 1.93675 1.85562 1.91348 2.10708 2.26125 1.90194 2.24326 2.13669 1.89531 2.27688 2.11071 1.90096 2.28331 2.09847 2.11468 2.11213 2.05595 2.13417 2.09687 2.05113 2.07370 2.11101 2.09846 2.07214 2.10835 2.10262 2.12323 2.07697 2.08298 2.11701 2.08365 2.08218 2.10183 2.09218 2.08916 2.10932 2.08845 2.08540 1.91751 1.96483 1.91830 1.90492 1.89501 1.86138 2.11323 2.08431 2.08547 2.11833 2.08726 2.07752 1.86368 1.91590 1.92799 1.93602 1.92227 1.89808 2.17326 2.01915 2.09077 1.96831 1.94558 1.87871 1.91608 1.89361 1.85704 1.97441 1.94171 1.87877 1.91584 1.89441 1.85375 2.08575 2.08338 2.11405 2.09357 2.11791 2.07170 2.10459 2.08491 2.09365 2.09915 2.08871 2.09532 1.92864 1.92122 1.95231 1.89881 1.87708 1.88415 1.92728 1.92320 1.95336 1.89823 1.87737 1.88268 2.07975 2.10152 2.10188 -3.12743 1.05578 -1.03723 0.00574 -3.13293 -2.43664 1.71968 -0.35247 1.55715 -0.56972 -2.64186 1.28741 -0.87733 -2.90763 -2.71396 1.40448 -0.62581 -2.67039 1.44675 -0.57750 1.32186 -0.84419 -2.86844 -0.03015 3.06046 -2.15201 0.93860 2.05944 -1.13313 0.02396 3.13949 2.12749 -1.04016 -2.07587 1.03967 0.02499 -3.06220 -3.05976 0.13624 -2.60909 0.48308 0.47021 -2.72081 -0.00932 -3.11812 3.08185 -0.02694 0.89962 -2.27384 -2.18101 0.92872 -0.01034 3.10253 -3.12882 -0.01595 -3.11314 0.02560 -0.00035 3.13840 3.12558 -0.00334 0.01990 -3.10902 3.11871 -0.02057 0.00798 -3.13129 -3.12488 0.04495 -0.01411 -3.12746 3.11030 -0.01163 0.01691 -3.10503 -3.11484 0.04024 -0.02036 3.13472 0.01227 -3.13660 -3.12650 0.00781 -0.00807 3.13822 3.12090 -0.01600 -0.00027 -3.13818 3.13899 0.00109 0.01247 -3.12952 3.12585 -0.01614 -0.00813 3.12877 3.14073 -0.00555 -3.04770 -0.96067 1.14159 -0.88550 1.20152 -2.97939 1.13712 -3.05904 -0.95677 -0.00226 -3.13428 3.11966 -0.01236 0.00914 -3.13265 3.13731 -0.00447 -3.14023 -0.00239 -0.00168 3.13616 3.13447 -0.00673 -0.00434 3.13764 3.12031 1.02258 -1.07210 -0.98197 -3.07970 1.10881 1.04079 -1.05694 3.13157 3.12325 1.02583 -1.06902 -0.97981 -3.07723 1.11111 1.03933 -1.05808 3.13025 -0.00952 3.14077 3.12244 -0.01044 0.00613 3.13901 -3.13527 -0.00238 0.00001 0.00010 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 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-0.00059 -0.00042 -0.00056 -0.00028 -0.00011 -0.00025 -0.00006 -0.00005 -0.00013 -0.00012 -0.00003 -0.00003 -0.00004 -0.00004 -0.00009 0.00002 0.00002 0.00013 0.00011 0.00009 0.00001 -0.00001 -0.00024 -0.00011 -0.00036 -0.00013 0.00000 -0.00025 -0.00013 0.00000 -0.00024 -0.00049 -0.00036 -0.00069 -0.00051 -0.00039 -0.00072 -0.00054 -0.00042 -0.00075 -0.00005 -0.00004 -0.00006 -0.00006 0.00009 0.00009 0.00010 0.00010 2.78843 2.64927 2.80396 2.80889 2.81295 2.89385 2.86256 2.09348 2.09634 2.63186 2.79141 2.80094 2.80831 2.69736 2.65309 2.67371 2.68148 2.69249 2.69765 2.69635 2.68202 2.07188 2.67376 2.06933 2.66592 2.06976 2.65728 2.07071 2.67813 2.07089 2.07128 2.89951 2.10559 2.08623 2.66253 2.06687 2.66581 2.07107 2.09647 2.09270 2.68059 2.67871 2.91103 2.11569 2.08815 2.91154 2.11570 2.09077 2.06707 2.06808 2.67540 2.07119 2.67170 2.07124 2.09022 2.08611 2.08873 2.09019 2.08615 2.08826 2.07056 2.05630 1.98549 1.96694 1.98238 1.81262 1.94102 1.95194 1.96828 1.93696 1.85552 1.91345 2.10724 2.26115 1.90192 2.24333 2.13664 1.89527 2.27699 2.11064 1.90102 2.28318 2.09854 2.11486 2.11194 2.05597 2.13424 2.09680 2.05114 2.07374 2.11107 2.09837 2.07210 2.10829 2.10272 2.12322 2.07706 2.08291 2.11698 2.08369 2.08218 2.10185 2.09212 2.08919 2.10931 2.08848 2.08539 1.91741 1.96480 1.91807 1.90507 1.89506 1.86155 2.11322 2.08429 2.08551 2.11834 2.08722 2.07755 1.86375 1.91597 1.92795 1.93612 1.92225 1.89793 2.17344 2.01908 2.09066 1.96843 1.94557 1.87864 1.91614 1.89347 1.85709 1.97454 1.94161 1.87880 1.91586 1.89432 1.85376 2.08581 2.08323 2.11414 2.09365 2.11784 2.07169 2.10459 2.08489 2.09366 2.09913 2.08873 2.09532 1.92847 1.92112 1.95247 1.89885 1.87699 1.88431 1.92702 1.92319 1.95355 1.89827 1.87725 1.88285 2.07976 2.10154 2.10185 -3.12724 1.05578 -1.03706 0.00533 -3.13344 -2.43804 1.71818 -0.35400 1.55629 -0.57068 -2.64286 1.28701 -0.87789 -2.90819 -2.71492 1.40337 -0.62694 -2.67147 1.44563 -0.57859 1.32130 -0.84479 -2.86901 -0.03033 3.06047 -2.15198 0.93882 2.05960 -1.13279 0.02410 3.13955 2.12745 -1.04029 -2.07598 1.03946 0.02514 -3.06200 -3.05982 0.13622 -2.60976 0.48244 0.46977 -2.72121 -0.00939 -3.11834 3.08175 -0.02720 0.90028 -2.27321 -2.18031 0.92939 -0.01040 3.10260 -3.12880 -0.01580 -3.11311 0.02555 -0.00041 3.13826 3.12563 -0.00335 0.01978 -3.10920 3.11877 -0.02064 0.00808 -3.13132 -3.12492 0.04492 -0.01418 -3.12752 3.11046 -0.01141 0.01703 -3.10484 -3.11495 0.04014 -0.02044 3.13465 0.01222 -3.13659 -3.12647 0.00790 -0.00807 3.13827 3.12096 -0.01589 -0.00035 -3.13836 3.13905 0.00103 0.01249 -3.12949 3.12586 -0.01612 -0.00805 3.12881 3.14075 -0.00557 -3.04830 -0.96109 1.14103 -0.88610 1.20110 -2.97995 1.13684 -3.05914 -0.95702 -0.00233 -3.13433 3.11953 -0.01247 0.00911 -3.13268 3.13728 -0.00452 -3.14032 -0.00237 -0.00166 3.13629 3.13458 -0.00664 -0.00433 3.13764 3.12007 1.02247 -1.07246 -0.98210 -3.07970 1.10856 1.04067 -1.05693 3.13133 3.12276 1.02547 -1.06971 -0.98033 -3.07762 1.11038 1.03879 -1.05850 3.12950 -0.00957 3.14073 3.12238 -0.01050 0.00622 3.13910 -3.13517 -0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000011 0.007042 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.475404e-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 R60 R61 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 26 26 27 27 27 28 28 28 29 19 20 16 21 22 4 6 30 31 5 9 7 8 7 10 11 12 13 17 18 14 32 15 33 23 34 24 35 15 38 39 19 36 37 25 40 26 41 42 43 23 24 27 44 45 28 46 47 48 49 29 50 29 51 52 53 54 55 56 57 58 1.4755 1.4018 1.4838 1.4864 1.4885 1.5314 1.5148 1.1078 1.1093 1.3927 1.4772 1.4823 1.4861 1.4274 1.404 1.4148 1.419 1.4248 1.4275 1.4269 1.4193 1.0964 1.4149 1.0951 1.4108 1.0953 1.4062 1.0958 1.4172 1.0959 1.0961 1.5344 1.1142 1.104 1.409 1.0937 1.4107 1.096 1.1094 1.1074 1.4185 1.4175 1.5404 1.1195 1.105 1.5407 1.1195 1.1064 1.0939 1.0944 1.4158 1.096 1.4138 1.0961 1.1061 1.1039 1.1053 1.1061 1.104 1.1051 1.0957 -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 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 A103 A104 A105 A106 19 16 16 21 4 4 4 6 6 30 3 3 5 4 4 7 3 3 7 5 5 6 5 5 12 4 4 17 6 6 14 7 7 15 8 8 23 8 8 24 10 10 15 11 11 14 2 2 2 19 19 36 9 9 25 9 9 26 1 1 1 16 16 42 1 1 23 2 2 2 27 27 44 2 2 2 28 28 46 12 12 20 13 13 20 17 17 29 18 18 29 21 21 21 52 52 53 22 22 22 55 55 56 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 20 21 22 22 6 30 31 30 31 31 5 9 9 7 8 8 7 10 10 6 11 11 12 13 13 17 18 18 14 32 32 15 33 33 23 34 34 24 35 35 15 38 38 14 39 39 19 36 37 36 37 37 25 40 40 26 41 41 16 42 43 42 43 43 23 24 24 27 44 45 44 45 45 28 46 47 46 47 47 20 48 48 20 49 49 29 50 50 29 51 51 52 53 54 53 54 54 55 56 57 56 57 57 26 58 58 117.8233 113.7669 112.7095 113.5909 103.8536 111.2182 111.8318 112.7832 110.9675 106.319 109.6345 120.727 129.5602 108.9733 128.5292 122.4232 108.5933 130.4556 120.9348 108.917 130.8242 120.2332 121.1623 121.0162 117.7974 122.2792 120.1418 117.5213 118.8145 120.9522 120.2331 118.7249 120.7997 120.4714 121.6522 119.0018 119.346 121.2958 119.3843 119.3004 120.426 119.8728 119.6999 120.8554 119.6592 119.4849 109.8654 112.5764 109.9107 109.1437 108.5761 106.6489 121.0793 119.4224 119.4888 121.3713 119.5911 119.0332 106.7812 109.7732 110.4658 110.9258 110.1379 108.7521 124.5184 115.689 119.7924 112.7761 111.4736 107.6423 109.7833 108.496 106.4008 113.1253 111.252 107.6459 109.7694 108.5416 106.2122 119.5049 119.3686 121.1262 119.9529 121.3472 118.6999 120.5839 119.4568 119.957 120.2725 119.6743 120.0532 110.5027 110.0778 111.8594 108.7938 107.5488 107.9536 110.4249 110.191 111.9195 108.7608 107.5656 107.8695 119.1609 120.4082 120.4289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D147 D148 D149 20 20 20 19 19 21 21 21 22 22 22 16 16 16 22 22 22 16 16 16 21 21 21 6 6 30 30 31 31 4 4 30 30 31 31 3 3 9 9 3 3 5 5 4 4 8 8 4 4 7 7 3 3 10 10 3 3 7 7 5 5 6 6 5 5 13 13 5 5 12 12 4 4 18 18 4 4 17 17 6 6 32 32 7 7 33 33 8 8 34 34 8 8 35 35 10 10 38 38 2 2 2 36 36 36 37 37 37 9 9 40 40 9 9 41 41 1 1 24 24 1 1 23 23 2 2 2 44 44 44 45 45 45 2 2 2 46 46 46 47 47 47 17 17 50 50 18 18 51 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 19 19 19 20 20 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 23 23 23 23 24 24 24 24 15 15 15 15 19 19 19 19 19 19 19 19 19 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 16 42 43 23 24 19 36 37 19 36 37 27 44 45 27 44 45 28 46 47 28 46 47 5 9 5 9 5 9 7 10 7 10 7 10 7 8 7 8 17 18 17 18 6 11 6 11 12 13 12 13 5 11 5 11 14 32 14 32 15 33 15 33 23 34 23 34 24 35 24 35 25 40 25 40 26 41 26 41 15 38 15 38 14 39 14 39 20 48 20 48 20 49 20 49 11 39 11 39 1 42 43 1 42 43 1 42 43 29 50 29 50 29 51 29 51 12 48 12 48 13 49 13 49 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 26 58 26 58 25 58 25 -179.1885 60.4916 -59.4287 0.3287 -179.5034 -139.6093 98.5303 -20.1948 89.218 -32.6424 -151.3675 73.7631 -50.2675 -166.5948 -155.4984 80.471 -35.8563 -153.0023 82.8925 -33.0885 75.7369 -48.3683 -164.3493 -1.7273 175.3517 -123.3013 53.7777 117.9975 -64.9235 1.3727 179.8797 121.8963 -59.5967 -118.9383 59.5687 1.4315 -175.4513 -175.3112 7.806 -149.4899 27.6784 26.9408 -155.8909 -0.5343 -178.6549 176.577 -1.5436 51.5444 -130.2811 -124.9629 53.2115 -0.5923 177.7617 -179.2679 -0.9139 -178.37 1.467 -0.0198 179.8173 179.0823 -0.1916 1.1401 -178.1338 178.6888 -1.1785 0.4574 -179.4098 -179.0425 2.5756 -0.8084 -179.1903 178.2073 -0.6666 0.9686 -177.9053 -178.4672 2.3057 -1.1667 179.6062 0.7031 -179.714 -179.1351 0.4478 -0.4622 179.8069 178.8141 -0.9167 -0.0157 -179.8046 179.8511 0.0623 0.7147 -179.3081 179.0979 -0.9249 -0.4658 179.2655 179.9506 -0.3182 -174.6205 -55.0426 65.4084 -50.7356 68.8423 -170.7067 65.1521 -175.2699 -54.8189 -0.1298 -179.5811 178.7434 -0.7079 0.5235 -179.4877 179.7548 -0.2564 -179.922 -0.137 -0.0963 179.6887 179.5921 -0.3857 -0.2485 179.7737 178.7807 58.5897 -61.4268 -56.2626 -176.4536 63.5299 59.633 -60.558 179.4255 178.949 58.776 -61.2502 -56.1391 -176.312 63.6617 59.5492 -60.6238 179.35 -0.5457 179.953 178.9029 -0.5984 0.3511 179.8523 -179.6377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 354.29499999999973 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-0.67789 -0.44292 0.41942 1.51112 -2.24230 0.71748 -1.99790 -0.80610 -0.57356 0.61202 0.07353 -0.42982 0.76000 0.51467 0.01659 0.31745 -0.00884 -0.02051 -0.18202 0.05380 -0.06233 -0.15416 -0.27778 -0.09605 -0.12696 -0.09479 0.00737 -0.05271 0.25080 0.04778 -0.25306 0.28637 0.31280 -0.65501 0.27306 -0.48532 -0.07522 -0.11802 0.26078 0.61833 -0.02661 -0.33699 -0.04462 0.14715 -0.20985 0.05008 -0.30031 -0.03746 0.07556 -0.03276 0.00666 0.02263 0.04411 -0.01750 0.01082 0.03851 -0.57972 -0.42391 -1.72278 0.09135 -1.72865 -0.33349 -1.32913 -0.25876 -0.31850 0.05614 -0.03228 0.51944 0.12738 0.31832 0.96859 0.51575 -1.19837 -2.72749 0.69238 0.08296 0.62419 0.01575 0.57854 -0.32572 0.22167 0.59688 -0.65399 1.28525 -1.48270 0.25087 -0.00608 -0.05273 0.09698 0.01770 0.00727 0.05222 -0.00637 0.00110 -0.00701 -0.07552 0.01657 -0.04460 -0.00749 -0.05528 0.00099 0.00123 -0.00031 0.00099 -0.03926 0.01234 -0.00906 -0.02500 -0.07922 0.01669 -0.02794 0.02164 -0.01131 0.03577 0.00012 -0.00080 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 57 H 1S 2S 58 H 1S 2S 1 2.0858 0.4672 0.5350 2.2034 -146.0650 -163.9888 -170.7488 -4.2725 -4.3530 3.1075 14.2025 -3.7213 -10.4812 -4.2725 -4.3530 3.1075 -24.8137 -8.4044 -15.6700 -35.5801 -35.3570 11.7435 -23.8758 4.0870 4.4066 -26.9602 -17926.0921 -4696.7508 -1026.4809 347.6460 -165.7811 559.9982 11.4662 58.3353 -44.8011 -4037.1495 -3499.7529 -1008.7881 -20.4071 -33.7581 77.1464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.29499999999973 AuxInfo=1/0/N:27,28,21,22,29,25,26,14,15,17,18,10,11,12,13,23,24,16,19,3,9,8,6,20,7,4,5,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s4;s6;s7;s8;s8;s10;s11s14;s2;s9;s9;s1s16;s1;s2;s2;s12s20;s13s20;s17;s18;s21;s22;s25s26;s3;s3;s10;s11;s12;s13;s16;s16;s14;s15;s17;s18;s19;s19;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2335671 0.0659221 0.0548689 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= 328 328 328 328 328 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 137199 LenC2= 20188 LenP2D= 59899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.44D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 328 328 328 328 328 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1174.15273351523 -1174.32778380044 -0.175050285211 -1174.59252468428 -0.264740883845 -1174.59238955205 0.000135132228 -1174.61621798464 -0.023828432591 -1174.61755096049 -0.001332975843 -1174.61763159339 -0.000080632899 -1174.61764827166 -0.000016678272 -1174.61768740694 -0.000039135280 -1174.61770381568 -0.000016408742 -1174.61770174006 0.000002075615 -1174.61770422309 -0.000002483027 -1174.61770425472 -0.000000031629 -1174.61770425625 -0.000000001525 -1174.61770425643 -0.000000000181 -1174.61770425642 0.000000000004 -1174.61770426 16 1.169558689712e+03 -7.696529685132e+03 2.869131109484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 402653184 MDV= 402405123 LenX= 402405123 LenY= 402283578 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. 8.20626314e-01 1.83792349e-01 2.10474267e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008220107 -0.002655149 -0.003272040 0.009423239 -0.014505140 -0.011562483 0.001131399 -0.000643742 0.001407974 -0.012842291 0.011630293 0.005421541 -0.003080948 -0.015254029 -0.004051462 0.005976578 0.005829131 -0.000146993 -0.004106020 0.018125941 -0.000595609 -0.004945608 0.002877590 0.003215950 -0.000758575 -0.010492582 -0.001799051 -0.005181498 0.000148522 0.000739827 0.006753571 -0.010191530 -0.001429875 -0.000762266 0.003725959 0.005269958 -0.005585787 -0.005171436 -0.004270931 -0.012122982 -0.005611999 0.000929289 0.005715347 -0.009382667 -0.001156407 0.001508990 0.011189645 0.008543335 0.005776078 -0.001390311 -0.006025348 -0.005084000 0.001752523 0.003115227 0.000757409 -0.008570149 -0.015789350 -0.002239141 -0.006440700 -0.010918794 -0.000852719 0.003371143 0.011569228 -0.007692389 0.007963015 0.003881218 0.002638450 0.002269394 0.003376977 -0.001029371 0.001089217 0.001179694 0.006775669 0.000980556 -0.007594174 -0.003884048 0.006095912 0.007531473 0.000971896 0.003578608 0.000379054 0.000418540 -0.000256011 0.004060487 0.003907364 0.010492291 0.000598962 -0.000239904 0.001379852 -0.000105176 -0.001699456 0.000855616 0.001326649 -0.006243889 0.002456209 0.001083087 0.004286639 -0.002207180 -0.000587236 -0.001461119 0.000737470 0.001792426 -0.002274577 -0.000674181 -0.002047659 0.000743022 -0.000812168 0.003239817 -0.000363391 -0.000177679 0.006032072 -0.003696625 -0.003744120 0.000193904 0.000027532 -0.005186251 -0.000320244 -0.000031780 -0.001632370 -0.001975350 -0.003268887 -0.001706061 0.003634490 0.003811562 -0.000030549 0.004737960 0.004180052 0.002859805 0.002373452 -0.000018946 -0.003570115 -0.002619834 -0.004902793 0.000216670 -0.003548083 0.001385828 -0.001780587 -0.003614159 0.002558224 0.003102205 -0.002058063 0.004565628 0.002020118 0.003727160 0.002908484 -0.001927043 -0.003010164 0.003028936 0.001496945 -0.003480482 -0.001402728 0.003345515 0.003643830 0.005844802 0.002608810 -0.004031818 -0.000145606 0.000419607 0.004484172 -0.003345470 -0.000384913 -0.005131103 0.002225919 -0.005855832 0.004255497 -0.003915384 0.001793034 0.000323092 0.005734264 0.000650783 -0.001042205 0.001902671 0.005192116 0.000116292 0.018125941 0.005096816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1174.63108566139 -1174.63109582585 -0.000010164457 -1174.63109573816 0.000000087693 -1174.63109587393 -0.000000135771 -1174.63109587689 -0.000000002963 -1174.63109587841 -0.000000001522 -1174.63109587851 -0.000000000094 -1174.63109587858 -0.000000000067 -1174.63109588 8 1.168424256607e+03 -7.633630970516e+03 2.838232603458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 402653184 MDV= 402405123 LenX= 402405123 LenY= 402283578 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. (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 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V V V V V V V V V V V V V V V V V V -18.787855 -13.988824 -9.962115 -9.948315 -9.921746 -9.921313 -9.919887 -9.915091 -9.910411 -9.909894 -9.909526 -9.905509 -9.904729 -9.904542 -9.904521 -9.904517 -9.903895 -9.903424 -9.902574 -9.901753 -9.901706 -9.900911 -9.900366 -9.899557 -9.899141 -9.898542 -9.897089 -9.883939 -9.883237 -0.963984 -0.836753 -0.802123 -0.773660 -0.772303 -0.739263 -0.706637 -0.687779 -0.687325 -0.684827 -0.675714 -0.670038 -0.664980 -0.639844 -0.631961 -0.614284 -0.575371 -0.561457 -0.560932 -0.550328 -0.540881 -0.534824 -0.519889 -0.511366 -0.507982 -0.489881 -0.476565 -0.458513 -0.446325 -0.441205 -0.427510 -0.418909 -0.416141 -0.408819 -0.406423 -0.400152 -0.398085 -0.394652 -0.390307 -0.387736 -0.381084 -0.375919 -0.373285 -0.370609 -0.365594 -0.361749 -0.353900 -0.345668 -0.341250 -0.338342 -0.332796 -0.326074 -0.320173 -0.317901 -0.316504 -0.311814 -0.309930 -0.309315 -0.301994 -0.300116 -0.294991 -0.291230 -0.289404 -0.285507 -0.276655 -0.273104 -0.256331 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1.515924 1.524428 1.816348 22.275591 22.421609 22.429815 22.494196 22.516153 22.529929 22.552386 22.559218 22.574147 22.579546 22.584513 22.592792 22.621258 22.627701 22.642469 22.648657 22.653213 22.672515 22.690976 22.696469 22.719624 22.731002 22.739332 22.784490 22.796001 22.798815 22.834813 31.534893 41.572790 29.116026 22.049882 15.956770 15.958163 15.957268 15.959324 15.959357 15.954116 15.953159 15.953281 15.953540 15.952883 15.952252 15.953449 15.954862 15.955314 15.954289 15.955435 15.956006 15.955556 15.954591 15.954284 15.954693 15.956134 15.956224 15.954021 15.954434 15.957134 15.957113 2.526788 1.721772 1.454260 1.525371 1.487226 1.504349 1.564859 1.431243 1.517395 1.591320 1.594548 1.607646 1.654716 1.571038 1.643258 1.634479 1.515056 1.507071 1.402401 1.468102 1.455638 1.533652 1.499814 1.512786 1.337622 1.224333 1.334207 1.365968 1.099976 1.039388 1.232305 1.280109 1.342996 1.273355 1.202243 1.334942 1.094587 1.064179 1.265359 1.291660 1.148315 1.339957 1.204320 1.223377 1.250487 1.251345 1.366493 1.294609 1.300987 1.316695 1.144735 1.079389 1.203373 1.245695 1.313341 1.131722 1.290798 1.179233 1.455474 1.393297 1.382641 1.382598 1.260479 1.445536 1.863966 1.487961 1.306488 1.151891 1.130405 1.160379 1.163425 1.573010 1.393815 1.708312 1.425937 1.340540 1.407775 1.410601 1.551100 1.512292 1.592791 2.072407 1.120036 1.036610 1.103740 1.206662 1.278066 1.110729 1.584822 1.336217 1.536424 1.152923 1.277838 1.608604 1.608335 1.365483 1.132437 1.166766 1.160042 1.205867 1.185819 1.159961 1.250078 1.253573 1.332426 1.302490 1.112379 1.252177 1.220006 1.275881 0.956911 1.328648 1.149066 1.177673 1.143080 1.244144 1.320910 1.315485 1.170753 1.259101 1.270554 1.461375 1.597622 1.293443 1.145249 1.321547 1.602629 1.282609 1.043962 1.485049 1.415267 1.614008 1.280775 1.269524 1.340422 1.302852 1.582108 1.355338 1.591501 1.448626 1.518276 1.539768 1.557630 1.617860 1.598940 1.382920 1.440331 1.434369 1.587424 1.464822 1.469775 1.706617 1.382991 1.874771 1.590419 1.534349 1.464840 1.770239 1.941094 1.640216 1.695893 1.613112 1.709420 1.863322 2.007798 1.794421 1.916816 1.911547 1.646539 1.965222 2.060822 2.154536 2.094932 1.908364 1.883610 1.634181 1.685102 1.991556 1.904667 1.970299 2.151702 1.918310 2.169534 1.907638 1.628906 2.051973 1.920054 2.195572 2.018157 2.062957 2.007446 2.225258 2.174654 2.203580 1.910606 1.977977 1.853989 1.950389 1.797430 1.778872 2.292311 2.081965 2.056246 1.948102 2.232803 2.541970 2.248231 2.189200 2.666573 3.044233 2.851638 1.878683 2.648953 2.186729 2.344200 2.590433 1.939065 2.706382 2.359424 2.178505 2.035373 2.314671 2.662103 2.348943 2.313480 2.387606 2.372767 2.625753 2.460841 2.573347 2.880315 2.779344 2.864578 2.827059 2.882752 2.950077 2.834571 2.965625 2.815836 2.867902 2.775932 2.850056 2.909338 2.940043 2.870598 2.912655 2.855006 2.910210 2.848006 2.968263 2.886447 2.872680 2.775693 2.695487 2.952630 2.646125 2.653146 2.676004 2.776743 2.612038 2.640848 2.693819 2.637912 2.734730 2.705867 2.581839 2.679399 2.863785 2.689543 2.895440 2.806047 2.701860 2.695691 2.871700 2.971944 2.919040 3.038601 2.928495 2.796763 2.810208 2.716066 2.763735 2.853354 2.916207 2.904697 2.909450 3.432397 3.157619 3.198523 5.364802 57.410886 57.405817 57.407094 57.403876 57.412547 57.405901 57.411034 57.406342 57.408895 57.406979 57.409552 57.403240 57.401485 57.379958 57.382960 57.401879 57.390953 57.399532 57.397054 57.402677 57.388355 57.400186 57.401611 57.385909 57.382886 57.384055 57.390957 80.072384 105.841373 1.168424256607D+03 PT8075.800S Sun Nov 5 12:50:24 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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|57 H 1S|2S|58 H 1S|2S 1.13228 0.85937 0.94156 0.90102 0.98525 1.26639 1.20122 0.16094 0.43226 0.37751 1.15952 0.83077 0.83742 0.78477 0.91766 1.05232 1.00545 0.10190 0.24406 0.18198 1.17420 0.81408 0.72068 0.69025 0.89049 0.89236 0.92408 0.17754 0.16089 0.24911 1.17433 0.81371 0.74659 0.46730 0.88432 0.92779 0.78892 -0.06550 -0.11286 0.23235 1.17430 0.81364 0.74936 0.44685 0.91697 0.91559 0.79271 -0.12274 -0.00639 0.24148 1.17435 0.81374 0.75439 0.39676 0.93017 0.89985 0.77079 -0.13845 -0.08747 0.19734 1.17435 0.81367 0.75412 0.45185 0.90196 0.93503 0.77869 -0.09520 -0.07289 0.22512 1.17425 0.81380 0.74758 0.44353 0.91551 0.84133 0.88564 -0.13102 0.12595 -0.14981 1.17431 0.81375 0.75311 0.45475 0.84644 0.90908 0.87124 0.03993 -0.07401 -0.11285 1.17433 0.81400 0.74857 0.55622 0.94296 0.92505 0.77453 0.18655 0.07467 0.24568 1.17432 0.81397 0.74993 0.54739 0.94404 0.92664 0.77223 0.18433 0.05641 0.24184 1.17436 0.81388 0.75044 0.56691 0.92118 0.80940 0.89163 0.05793 0.20438 0.20916 1.17436 0.81393 0.75077 0.54922 0.93793 0.80727 0.88381 0.11242 0.21707 0.16044 1.17438 0.81413 0.75469 0.51061 0.93116 0.92256 0.76788 0.08380 0.03867 0.24535 1.17438 0.81411 0.75447 0.51224 0.91570 0.94067 0.76511 -0.03201 0.16462 0.24408 1.17433 0.81412 0.73111 0.66459 0.81689 0.93754 0.87626 0.04305 0.19601 0.13999 1.17436 0.81391 0.75332 0.55063 0.82708 0.92438 0.87473 0.16586 0.10557 0.21487 1.17434 0.81395 0.75062 0.54707 0.84591 0.91176 0.87512 0.21889 0.08075 0.20957 1.17445 0.81403 0.75390 0.61810 0.77599 0.93712 0.86579 0.04227 0.19905 0.13344 1.17442 0.81398 0.77755 0.28962 0.78650 0.85021 0.91831 -0.06927 0.11954 -0.01467 1.17436 0.81425 0.73456 0.61374 0.83818 0.88180 0.90113 0.12466 0.08889 0.14963 1.17437 0.81423 0.73534 0.61459 0.92311 0.83303 0.86223 0.16435 0.12052 0.08892 1.17426 0.81408 0.74413 0.52641 0.93893 0.83834 0.88565 0.07873 0.23344 0.14539 1.17431 0.81405 0.74744 0.54770 0.92507 0.82852 0.89116 0.06100 0.23407 0.18441 1.17438 0.81410 0.75462 0.51306 0.83801 0.91201 0.87282 0.21450 0.00627 0.13921 1.17438 0.81410 0.75409 0.51667 0.83170 0.91675 0.87454 0.13385 0.08923 0.14015 1.17423 0.81432 0.72810 0.67138 0.92128 0.87479 0.92498 0.21653 0.14080 0.22310 1.17423 0.81433 0.72795 0.66722 0.91468 0.92124 0.88512 0.20263 0.21883 0.16373 1.17438 0.81413 0.75421 0.52651 0.83351 0.92673 0.86207 0.14928 0.14941 0.06282 0.50509 0.24038 0.50697 0.26007 0.52113 0.23090 0.51895 0.21584 0.51738 0.22857 0.51837 0.22006 0.51225 0.26289 0.51255 0.26805 0.51990 0.25366 0.51987 0.25265 0.51764 0.22068 0.52077 0.24729 0.51755 0.26580 0.51612 0.25526 0.51549 0.29261 0.51478 0.28224 0.51498 0.28988 0.51506 0.27777 0.51987 0.22516 0.51533 0.22913 0.51969 0.24984 0.51998 0.25259 0.51392 0.27204 0.51057 0.25774 0.51648 0.27048 0.51401 0.27231 0.51018 0.25759 0.51639 0.27210 0.51989 0.24894 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 57 58 O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257800 -0.115853 -0.693684 0.143045 0.078229 0.288540 0.133317 0.333244 0.324246 -0.442562 -0.411103 -0.399266 -0.407213 -0.243222 -0.253368 -0.393894 -0.404707 -0.427973 -0.314139 0.353806 -0.321210 -0.330705 -0.379368 -0.407727 -0.238978 -0.245463 -0.689511 -0.689948 -0.253064 0.254532 0.232956 0.247965 0.265214 0.254051 0.261577 0.224859 0.219397 0.226437 0.227483 0.261684 0.231947 0.216655 0.228627 0.191894 0.202977 0.195139 0.207169 0.254973 0.255533 0.230477 0.227437 0.214038 0.231685 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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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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|57 H 1S|2S|58 H 1S|2S 1.13232 0.85936 0.94275 0.90978 0.97022 1.26948 1.19245 0.17575 0.43805 0.37850 1.15937 0.83096 0.82589 0.75381 0.92965 1.08526 0.99859 0.10252 0.26202 0.16197 1.17421 0.81409 0.71944 0.69987 0.88906 0.88883 0.92201 0.18906 0.17230 0.23246 1.17438 0.81374 0.74561 0.49223 0.87369 0.91538 0.78671 -0.06312 -0.11139 0.22128 1.17435 0.81368 0.74609 0.49166 0.90260 0.90634 0.78988 -0.11552 -0.01720 0.23622 1.17437 0.81376 0.75308 0.41812 0.91984 0.89465 0.77389 -0.13198 -0.08736 0.18176 1.17438 0.81370 0.75230 0.47918 0.89586 0.92379 0.78130 -0.08476 -0.07458 0.21529 1.17431 0.81384 0.74572 0.47395 0.90398 0.83059 0.88077 -0.12828 0.14864 -0.14426 1.17436 0.81379 0.75103 0.48412 0.86057 0.90265 0.83697 -0.00019 -0.08608 -0.02851 1.17436 0.81404 0.74800 0.56814 0.92904 0.91422 0.77814 0.18692 0.06886 0.24806 1.17436 0.81399 0.74979 0.56027 0.93396 0.91275 0.77323 0.17522 0.05444 0.24626 1.17439 0.81389 0.74988 0.57758 0.91166 0.80237 0.89159 0.05145 0.21216 0.20614 1.17439 0.81397 0.75057 0.56171 0.92865 0.79922 0.88225 0.11240 0.22025 0.15187 1.17442 0.81416 0.75449 0.52503 0.91867 0.91390 0.76855 0.09006 0.04433 0.23928 1.17442 0.81414 0.75422 0.52659 0.90330 0.93316 0.76623 -0.02072 0.15732 0.23809 1.17431 0.81415 0.73032 0.65674 0.82316 0.93957 0.87553 0.03976 0.20979 0.14201 1.17438 0.81393 0.75279 0.56613 0.84519 0.92790 0.83666 0.15627 0.09571 0.21242 1.17437 0.81399 0.74973 0.56427 0.86496 0.91242 0.83606 0.20179 0.04112 0.21769 1.17445 0.81407 0.75071 0.61634 0.78399 0.93721 0.85403 0.03710 0.19305 0.13266 1.17446 0.81401 0.77540 0.31736 0.77708 0.84090 0.91190 -0.06711 0.12949 -0.01470 1.17436 0.81427 0.73457 0.61346 0.83172 0.87996 0.90934 0.12113 0.09141 0.15605 1.17437 0.81426 0.73480 0.61596 0.93245 0.83733 0.84897 0.17268 0.12976 0.07023 1.17431 0.81410 0.74463 0.54010 0.93203 0.82773 0.88023 0.07533 0.23312 0.13553 1.17434 0.81408 0.74663 0.55806 0.91364 0.82428 0.89245 0.05423 0.23553 0.18070 1.17441 0.81412 0.75399 0.52660 0.85911 0.91077 0.83562 0.19971 -0.00727 0.17348 1.17441 0.81411 0.75273 0.53500 0.85276 0.91948 0.83397 0.10800 0.08864 0.17340 1.17426 0.81434 0.72728 0.67778 0.91626 0.86804 0.91971 0.21508 0.13569 0.22259 1.17426 0.81435 0.72720 0.67493 0.91508 0.91454 0.87459 0.21513 0.20833 0.15027 1.17442 0.81415 0.75397 0.54121 0.84838 0.92813 0.82548 0.10616 0.14005 0.12095 0.50458 0.24234 0.50467 0.26444 0.51658 0.24145 0.51573 0.22347 0.51524 0.23111 0.51581 0.22668 0.51191 0.26959 0.51572 0.26198 0.51623 0.26036 0.51629 0.26015 0.51566 0.22395 0.51828 0.26094 0.51497 0.27675 0.51344 0.26319 0.51301 0.29628 0.51801 0.27631 0.51263 0.29464 0.51800 0.27379 0.51614 0.23323 0.51214 0.23864 0.51633 0.25713 0.51653 0.26068 0.50937 0.28262 0.50906 0.26411 0.51232 0.27702 0.50934 0.28240 0.50911 0.26564 0.51223 0.27898 0.51612 0.25613 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268668 -0.110040 -0.701331 0.151512 0.071923 0.289866 0.123543 0.300745 0.291280 -0.429798 -0.394281 -0.391124 -0.395281 -0.242866 -0.246741 -0.405324 -0.381379 -0.376396 -0.293620 0.341199 -0.326277 -0.330811 -0.357121 -0.393941 -0.240541 -0.252498 -0.671031 -0.668669 -0.252898 0.253079 0.230884 0.241969 0.260802 0.253657 0.257508 0.218506 0.222308 0.223416 0.223559 0.260393 0.220772 0.208276 0.223364 0.190711 0.205681 0.192733 0.208210 0.250633 0.249224 0.226537 0.222787 0.208009 0.226833 0.210655 0.208264 0.225255 0.208790 0.227754 0.00000 7.88115552e-01 1.39102985e-01 3.28944359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0032 0.3536 0.8361 2.1993 -143.7571 -164.0378 -172.7212 -3.9235 -4.7329 2.8994 16.4149 -3.8658 -12.5491 -3.9235 -4.7329 2.8994 -17.6878 -2.0633 -11.5150 -45.9445 -31.3835 32.2324 -20.9691 -2.8458 4.0305 -31.3737 -18257.8779 -4857.2781 -1092.9362 421.7020 -113.8907 604.9722 -10.7001 165.9496 -75.4419 -4109.1852 -3578.9931 -1085.6403 -29.5391 -3.8660 119.6639 0 -1174.6310959 5.474E-9 2.003E-5 12.2040888,-2.8741073,-9.3299815,-2.9170509,-3.518816,2.1556029 C01 [X(C27H29N1O1)] 0.7881156 0.139103 0.3289444 @ 0.000075815 -0.000029564 -0.000041432 0.000009407 0.000024123 0.000007278 0.000055107 -0.000037805 0.000045730 -0.000057654 0.000058889 0.000017438 0.000011197 -0.000059933 -0.000042103 -0.000001054 0.000017535 -0.000025205 -0.000018136 0.000052854 0.000024397 0.000037202 0.000021169 0.000043820 0.000007787 -0.000019071 -0.000010329 0.000010781 -0.000021545 -0.000007539 -0.000009522 -0.000053012 -0.000005196 -0.000012370 -0.000020125 -0.000019345 -0.000026252 -0.000003073 -0.000009049 -0.000018336 0.000020832 0.000009075 0.000038832 0.000015909 -0.000010747 -0.000051400 -0.000012211 -0.000007426 0.000017148 0.000014221 0.000000530 0.000002649 0.000007452 -0.000005580 0.000040776 -0.000023497 -0.000022254 -0.000075000 0.000008774 0.000008918 -0.000007663 -0.000021635 0.000011138 -0.000016234 0.000015400 0.000002423 -0.000021858 0.000000770 0.000011189 0.000023040 0.000024070 0.000027799 -0.000010941 -0.000002853 0.000010045 0.000000130 -0.000005196 0.000003286 -0.000035680 0.000026700 -0.000004000 0.000003168 0.000039223 -0.000006614 0.000000848 -0.000009071 -0.000001723 -0.000006410 0.000002917 -0.000008186 -0.000011125 0.000011186 -0.000010752 0.000000480 -0.000007122 0.000001505 -0.000003633 0.000011332 -0.000001790 0.000008453 -0.000000311 0.000000087 0.000007230 0.000003033 0.000001171 0.000008973 -0.000011026 -0.000002501 0.000010737 0.000014805 0.000009313 0.000002158 0.000006483 -0.000002220 -0.000004483 0.000002080 -0.000000328 -0.000007710 0.000005710 0.000002612 0.000001263 -0.000003174 -0.000000729 -0.000002107 0.000008645 0.000010661 0.000000774 0.000001162 0.000007521 0.000006441 -0.000005317 -0.000007038 0.000000570 0.000010370 0.000001498 0.000008701 -0.000011510 -0.000013983 -0.000000042 -0.000006746 0.000010966 -0.000020829 0.000005031 -0.000000754 -0.000004489 -0.000001237 -0.000004519 -0.000001831 -0.000001815 0.000004390 0.000001660 -0.000001690 -0.000002699 0.000005528 -0.000006152 -0.000005072 0.000008614 -0.000013462 -0.000003758 0.000020634 0.000003468 0.000006697 -0.000000113 -0.000010822 -0.000010347 0.000003161 -0.000012157 -0.000005915 -0.000003765 -0.000019382 0.000013262 -0.000000623 -0.000003628 0.000006385 354.29499999999973 AuxInfo=1/0/N:27,28,21,22,29,25,26,14,15,17,18,10,11,12,13,23,24,16,19,3,9,8,6,20,7,4,5,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s4;s6;s7;s8;s8;s10;s11s14;s2;s9;s9;s1s16;s1;s2;s2;s12s20;s13s20;s17;s18;s21;s22;s25s26;s3;s3;s10;s11;s12;s13;s16;s16;s14;s15;s17;s18;s19;s19;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000200199 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C27H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.29499999999973 0 1 AuxInfo=1/0/N:27,28,21,22,29,25,26,14,15,17,18,10,11,12,13,23,24,16,19,3,9,8,6,20,7,4,5,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s4;s6;s7;s8;s8;s10;s11s14;s2;s9;s9;s1s16;s1;s2;s2;s12s20;s13s20;s17;s18;s21;s22;s25s26;s3;s3;s10;s11;s12;s13;s16;s16;s14;s15;s17;s18;s19;s19;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2371.inp" -scrdir="/scratch/" chk=000200199-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 000200199 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000162 0.000042 0.087413 0.022673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.086179e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2452.3430099775 348 812 348 103 103 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 58 58 58 1.00e+00 60 F C27H29NO 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 0 0 354.29499999999973 AuxInfo=1/0/N:27,28,21,22,29,25,26,14,15,17,18,10,11,12,13,23,24,16,19,3,9,8,6,20,7,4,5,2,1/E:(1,2)(3,4)(6,7)(10,11)(14,15)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:58ONCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s5;s4;s6;s7;s8;s8;s10;s11s14;s2;s9;s9;s1s16;s1;s2;s2;s12s20;s13s20;s17;s18;s21;s22;s25s26;s3;s3;s10;s11;s12;s13;s16;s16;s14;s15;s17;s18;s19;s19;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2335671 0.0659221 0.0548689 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= 137199 LenC2= 20188 LenP2D= 59899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.44D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 328 328 328 328 328 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1174.19451723135 -1174.35541312397 -0.160895892623 -1174.60498032383 -0.249567199860 -1174.60545232520 -0.000472001374 -1174.62899956042 -0.023547235212 -1174.63086211228 -0.001862551866 -1174.63097833154 -0.000116219256 -1174.63099624683 -0.000017915291 -1174.63106241194 -0.000066165114 -1174.63107694792 -0.000014535980 -1174.63107316442 0.000003783506 -1174.63107750840 -0.000004343985 -1174.63107762489 -0.000000116483 -1174.63107762672 -0.000000001831 -1174.63107762684 -0.000000000120 -1174.63107762688 -0.000000000043 -1174.63107762686 0.000000000022 -1174.63107763 17 1.168424323176e+03 -7.633631155260e+03 2.838232744480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386734 IEndB= 386734 NGot= 402653184 MDV= 402404543 LenX= 402404543 LenY= 402282998 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652252 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= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.10D+03 2.43D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 1.78D+02 2.51D+00. 174 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 9.29D-01 7.39D-02. 174 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 5.23D-04 1.32D-03. 105 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 7.24D-08 1.50D-05. 12 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 1.04D-11 1.58D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 4.87D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 816 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.770 21.224 389.998 -31.697 16.710 203.823 653.807 15.325 758.776 -90.228 73.853 382.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12809.600S Sun Nov 5 13:44:05 2017 -18.78784 -13.98881 -9.96211 -9.94831 -9.92174 -9.92131 -9.91988 -9.91510 -9.91042 -9.90990 -9.90954 -9.90550 -9.90472 -9.90455 -9.90453 -9.90452 -9.90390 -9.90343 -9.90258 -9.90176 -9.90171 -9.90092 -9.90036 -9.89955 -9.89914 -9.89854 -9.89708 -9.88394 -9.88324 -0.96398 -0.83675 -0.80212 -0.77366 -0.77230 -0.73926 -0.70664 -0.68778 -0.68732 -0.68483 -0.67571 -0.67004 -0.66498 -0.63984 -0.63196 -0.61428 -0.57537 -0.56146 -0.56093 -0.55033 -0.54088 -0.53482 -0.51989 -0.51137 -0.50798 -0.48988 -0.47656 -0.45851 -0.44632 -0.44120 -0.42751 -0.41891 -0.41614 -0.40882 -0.40642 -0.40015 -0.39808 -0.39465 -0.39031 -0.38774 -0.38108 -0.37592 -0.37328 -0.37061 -0.36559 -0.36175 -0.35390 -0.34567 -0.34125 -0.33834 -0.33280 -0.32608 -0.32017 -0.31790 -0.31651 -0.31181 -0.30993 -0.30932 -0.30199 -0.30012 -0.29499 -0.29123 -0.28940 -0.28551 -0.27665 -0.27310 -0.25633 -0.23119 -0.22697 -0.22081 -0.21524 -0.19479 -0.17120 -0.16261 -0.07245 -0.04055 -0.03284 -0.02907 -0.02457 -0.01513 0.02939 0.05143 0.07809 0.08484 0.08629 0.08908 0.09536 0.09941 0.10202 0.10418 0.10633 0.11121 0.11705 0.12426 0.12479 0.12928 0.13172 0.13266 0.13417 0.13742 0.14103 0.14267 0.14645 0.15123 0.15305 0.15534 0.16141 0.16187 0.16712 0.16806 0.16979 0.17480 0.17834 0.18531 0.18711 0.18985 0.19147 0.19444 0.19917 0.20643 0.20857 0.21085 0.21174 0.21498 0.21983 0.22246 0.22621 0.22959 0.23394 0.24439 0.24565 0.24778 0.25737 0.26456 0.27262 0.27542 0.27638 0.28026 0.28524 0.28800 0.28998 0.29173 0.29747 0.29993 0.30268 0.30834 0.30926 0.31228 0.31299 0.31811 0.32838 0.33089 0.33721 0.34079 0.34246 0.34449 0.35117 0.35550 0.36369 0.36781 0.37052 0.37427 0.37657 0.37978 0.38208 0.38546 0.38744 0.38852 0.39259 0.39538 0.40019 0.40299 0.40601 0.41288 0.41345 0.42114 0.42333 0.42417 0.42686 0.43004 0.44058 0.44237 0.44997 0.45087 0.45505 0.45652 0.46363 0.46630 0.47422 0.47743 0.48246 0.49104 0.49398 0.49621 0.50232 0.51301 0.53278 0.53405 0.53842 0.54032 0.55651 0.56316 0.57361 0.57702 0.59205 0.59696 0.60753 0.61664 0.62343 0.62916 0.63875 0.64176 0.64994 0.66067 0.66810 0.67211 0.69463 0.70820 0.70988 0.71995 0.72611 0.74071 0.75434 0.77231 0.78966 0.79647 0.79953 0.83144 0.84509 0.85488 0.88224 0.88991 0.89518 0.89598 0.90681 0.91873 0.92769 0.92904 0.93713 0.93833 0.94422 0.95231 0.96438 0.96716 0.97242 0.97650 0.98945 0.99550 1.00759 1.01929 1.03204 1.05087 1.05115 1.06318 1.06378 1.07453 1.08091 1.08948 1.09430 1.10919 1.11223 1.12257 1.12494 1.13574 1.14192 1.15396 1.16572 1.18001 1.18338 1.19325 1.20126 1.21758 1.22724 1.24422 1.25436 1.28160 1.29237 1.30403 1.31221 1.33608 1.36177 1.37004 1.40857 1.41288 1.45655 1.48431 1.50172 1.51593 1.52444 1.81638 22.27559 22.42161 22.42982 22.49420 22.51615 22.52993 22.55239 22.55921 22.57415 22.57955 22.58451 22.59280 22.62126 22.62770 22.64247 22.64866 22.65322 22.67252 22.69097 22.69647 22.71963 22.73100 22.73933 22.78449 22.79600 22.79882 22.83481 31.53491 41.57280 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 57 58 O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268722 -0.110004 -0.701333 0.151533 0.071696 0.289888 0.123647 0.300624 0.291214 -0.429899 -0.394264 -0.390998 -0.395305 -0.242875 -0.246829 -0.405223 -0.381323 -0.376375 -0.293662 0.341221 -0.326243 -0.330864 -0.357015 -0.393910 -0.240530 -0.252470 -0.671093 -0.668614 -0.252880 0.253102 0.230911 0.241973 0.260782 0.253694 0.257523 0.218492 0.222272 0.223418 0.223586 0.260400 0.220784 0.208264 0.223372 0.190716 0.205671 0.192736 0.208213 0.250604 0.249232 0.226534 0.222771 0.208022 0.226836 0.210652 0.208265 0.225248 0.208786 0.227750 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 O N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.268722 -0.110004 -0.217320 0.151533 0.071696 0.289888 0.123647 0.300624 0.291214 -0.187926 -0.133482 -0.137304 -0.137783 -0.019458 -0.023243 0.035541 -0.120923 -0.155591 0.137975 0.341221 0.070144 0.070085 -0.106411 -0.144678 -0.013996 -0.029699 -0.025584 -0.026315 -0.025130 0.00000 7.69161729e-01 2.12147010e-01 3.34808421e-01 4.01769782e+02 2.12239868e+01 3.89997738e+02 -3.16972557e+01 1.67101203e+01 2.03822876e+02 -4.5327 -2.9074 -0.0010 -0.0005 0.0008 3.6836 10.2390 18.1283 27.7897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7659 17.9986 27.7682 36.8860 44.2908 56.3682 58.4794 71.2374 73.1703 87.9174 97.9539 101.1107 138.2863 155.8679 171.8378 179.3027 180.3408 202.0444 220.1057 247.6349 261.4312 273.0611 282.2893 295.7615 313.0156 333.6448 355.2998 378.4749 389.6980 403.9149 414.7418 425.2628 439.3090 477.5755 480.3165 499.4984 513.6642 528.6007 549.5872 584.9277 600.5974 615.5302 623.0039 641.1599 656.6315 677.2810 699.2577 724.0734 735.6317 742.1191 768.3461 775.3563 790.6303 795.3310 797.8940 802.4886 815.4536 829.5151 841.5040 848.3628 867.9689 872.2351 912.4429 915.6436 926.8724 933.4146 949.6699 955.7338 969.0865 970.1065 975.8912 985.1483 986.9805 990.6794 993.7604 1004.8392 1015.6814 1024.4930 1044.0906 1062.5977 1063.5415 1076.9332 1084.7596 1084.8636 1094.2496 1100.3778 1116.0205 1122.8108 1123.5388 1161.9417 1167.3203 1172.0798 1176.0224 1179.3684 1194.3386 1199.8168 1207.9292 1213.4879 1226.8750 1237.2379 1260.4754 1278.3187 1289.0794 1292.2691 1293.2626 1305.5753 1320.4179 1327.9237 1347.9935 1361.9688 1363.1202 1367.2528 1374.1429 1387.4492 1387.5880 1390.3368 1399.4424 1416.1569 1419.8845 1434.8359 1448.7424 1460.2594 1460.3845 1464.3238 1470.7314 1471.6759 1481.0545 1482.3000 1485.4860 1487.7989 1493.5545 1499.5621 1565.4426 1572.8804 1583.8452 1594.3757 1608.0993 1616.2022 1620.9086 2856.7634 2865.6257 2919.4496 2965.1503 2973.4091 2980.9119 2984.1605 3019.7286 3021.1791 3030.1182 3036.1582 3061.9578 3073.9987 3076.7981 3090.5232 3091.4648 3119.8189 3121.0766 3129.4676 3129.8095 3135.0681 3140.8655 3142.9359 3145.8999 3156.8994 3160.7166 3163.5786 3167.9216 3169.1759 4.3041 3.5461 4.4263 4.0501 3.6657 3.8947 4.2323 3.8754 3.4195 2.3155 3.0931 3.7681 2.6688 3.4743 2.9725 2.8368 3.1199 2.1888 1.4551 2.2547 2.9737 2.4530 3.9146 2.4531 3.1059 4.9531 4.2629 3.2525 3.7118 2.8490 3.0187 3.0586 2.8579 2.7675 3.6036 3.6510 3.1897 3.0819 4.3344 6.5616 4.6868 6.4380 5.6203 5.9263 4.5912 5.9316 1.7264 3.0268 2.0315 3.0749 1.8342 2.1046 1.3609 1.1835 1.8509 2.8441 1.9159 1.3001 1.7217 1.2562 1.9794 2.2460 1.5226 1.8733 1.7365 6.2239 1.3842 1.6065 1.3846 6.4506 1.3911 1.3115 5.9268 2.2440 1.3160 2.6038 3.1705 2.2855 2.1424 1.7096 2.6144 1.9028 1.7379 2.1393 2.8008 1.8659 1.3408 1.1694 1.7076 1.3886 1.1036 1.1461 2.0484 1.4309 1.3340 1.2469 2.2283 2.4302 2.9317 1.6777 3.1446 1.1204 1.2085 1.6194 1.2473 1.4016 1.4940 1.3541 3.4591 2.5727 1.5078 1.4551 6.3102 1.3696 1.2590 1.2690 4.0799 1.6637 2.1287 2.3753 2.4737 2.6567 1.1011 1.0541 1.0886 1.0783 1.5273 1.3028 1.1077 1.0873 1.0885 2.4860 6.9298 6.1583 6.7522 7.9456 6.0348 7.0515 6.5196 1.0720 1.0714 1.0699 1.0565 1.0620 1.0358 1.0358 1.0881 1.0967 1.1017 1.0878 1.0961 1.0982 1.0983 1.1004 1.1004 1.0858 1.0844 1.0878 1.0893 1.0889 1.0884 1.0934 1.0936 1.0967 1.0998 1.0954 1.0956 1.0985 0.0002 0.0007 0.0020 0.0032 0.0042 0.0073 0.0085 0.0116 0.0108 0.0105 0.0175 0.0227 0.0301 0.0497 0.0517 0.0537 0.0598 0.0526 0.0415 0.0815 0.1197 0.1078 0.1838 0.1264 0.1793 0.3249 0.3171 0.2745 0.3321 0.2739 0.3059 0.3259 0.3250 0.3719 0.4898 0.5367 0.4959 0.5074 0.7714 1.3227 0.9961 1.4371 1.2853 1.4354 1.1663 1.6031 0.4974 0.9350 0.6477 0.9978 0.6380 0.7454 0.5012 0.4411 0.6942 1.0791 0.7506 0.5271 0.7183 0.5327 0.8786 1.0068 0.7469 0.9254 0.8790 3.1949 0.7355 0.8646 0.7661 3.5767 0.7806 0.7499 3.4017 1.2976 0.7657 1.5490 1.9270 1.4134 1.3760 1.1373 1.7423 1.3002 1.2049 1.4835 1.9759 1.3311 0.9839 0.8686 1.2700 1.1046 0.8860 0.9277 1.6691 1.1726 1.1211 1.0576 1.9156 2.1084 2.6000 1.5131 2.9436 1.0788 1.1832 1.5933 1.2291 1.4076 1.5347 1.4068 3.7033 2.8118 1.6506 1.6027 7.0203 1.5534 1.4282 1.4452 4.7078 1.9659 2.5286 2.8812 3.0591 3.3378 1.3837 1.3317 1.3874 1.3760 1.9739 1.6866 1.4401 1.4180 1.4307 3.2936 10.0057 8.9764 9.9798 11.9003 9.1948 10.8523 10.0922 5.1547 5.1836 5.3729 5.4727 5.5322 5.4230 5.4346 5.8461 5.8979 5.9599 5.9080 6.0548 6.1143 6.1257 6.1924 6.1962 6.2268 6.2235 6.2769 6.2866 6.3056 6.3263 6.3636 6.3769 6.4395 6.4737 6.4592 6.4783 6.5007 0.0768 0.1386 0.0804 0.2869 0.0536 0.1251 0.3644 0.1078 0.1305 0.3052 0.1194 0.0279 1.2806 1.4912 0.9581 0.2855 0.6035 2.2914 0.8332 5.2094 4.0744 0.3264 0.8257 2.2816 1.5236 1.3311 0.6441 3.2204 4.1664 0.1052 0.8119 2.7737 3.5027 2.5667 5.6975 7.3512 11.4753 2.1647 12.8063 19.0783 15.2704 1.5405 2.1345 7.8400 2.1751 1.5590 54.3413 5.4606 24.9574 7.2748 85.2625 19.0370 4.7838 3.5203 16.5591 1.8234 13.7310 1.9526 43.2265 1.0525 3.7724 2.6339 2.5904 0.3960 1.2379 19.4747 1.1877 3.2308 2.0130 123.6253 0.5875 0.0717 0.4481 6.7423 0.5543 6.7762 3.0673 15.2577 3.5633 32.6519 29.7995 18.8070 7.2101 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