Gaussian 09 GINC-KIMIK2035 CBGUSER 000000237 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 369.7185999999997 0 1 AuxInfo=1/0/N:18,19,11,28,12,13,8,7,26,25,21,22,9,23,20,6,27,24,15,14,16,17,10,1,4,5,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:58ClONNN2CCCCC3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s4;s6;s3;s3;s10;s10;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s2s20;s22s24;s21;s1s23s26;s2;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13020.inp" -scrdir="/scratch/" chk=000000237.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000237 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 35 16 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 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 1 34.9688527 15.9949146 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 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 1.0078250 3 0 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 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 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 28 28 28 27 24 28 9 12 13 6 10 36 16 17 7 11 29 8 30 31 9 32 33 34 35 14 15 37 38 39 18 40 41 19 42 43 16 20 17 21 22 23 44 45 46 47 48 49 24 50 26 51 25 52 27 53 25 54 27 55 56 57 58 1.7206 1.3599 1.4273 1.4584 1.4639 1.4639 1.4242 1.4212 1.0144 1.3471 1.3471 1.5347 1.5252 1.0917 1.5337 1.0977 1.097 1.5283 1.0976 1.0938 1.0977 1.0953 1.3985 1.3986 1.0957 1.0955 1.096 1.5192 1.0973 1.0948 1.5193 1.0973 1.0933 1.4052 1.4058 1.4051 1.4059 1.3923 1.3923 1.0944 1.0955 1.0961 1.0943 1.0955 1.0961 1.3917 1.0865 1.3916 1.0784 1.3971 1.0887 1.3971 1.0894 1.3889 1.0847 1.389 1.0867 1.0948 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 24 9 9 12 6 6 10 16 4 4 4 7 7 11 6 6 6 8 8 30 7 7 7 9 9 32 3 3 3 8 8 34 4 4 14 6 6 6 37 37 38 3 3 3 18 18 40 3 3 3 19 19 42 10 10 16 10 10 17 5 5 14 5 5 15 12 12 12 44 44 45 13 13 13 47 47 48 14 14 24 15 15 26 16 16 25 17 17 27 2 2 20 22 22 24 21 21 27 1 1 23 2 2 2 56 56 57 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 28 28 28 28 28 28 28 12 13 13 10 36 36 17 7 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 14 15 15 37 38 39 38 39 39 18 40 41 40 41 41 19 42 43 42 43 43 16 20 20 17 21 21 14 22 22 15 23 23 44 45 46 45 46 46 47 48 49 48 49 49 24 50 50 26 51 51 25 52 52 27 53 53 20 25 25 24 54 54 27 55 55 23 26 26 56 57 58 57 58 58 117.1079 110.6069 110.6158 110.2976 122.5313 116.9186 115.9657 120.0898 110.2782 108.6101 114.7029 110.9294 107.4331 104.7742 112.5619 109.1288 108.6924 109.2225 110.4613 106.589 111.0861 108.0646 112.8092 106.3399 112.9021 105.1293 110.3372 111.5911 111.6356 109.2345 106.4531 107.4043 119.7337 119.698 120.5682 111.414 110.8318 111.4715 107.5212 107.6111 107.8077 111.1831 111.9391 110.6094 109.575 105.6554 107.6289 111.1812 111.9515 111.6911 109.8049 104.3684 107.517 117.7799 121.7714 120.4487 117.779 121.7801 120.4409 121.8913 120.0651 118.0436 121.8918 120.0572 118.0509 112.5245 111.8394 109.4808 109.0878 106.4018 107.2291 112.5298 111.761 109.5661 109.0207 106.4259 107.2672 120.3742 122.2857 117.337 120.3794 123.9396 115.365 121.6609 119.7021 118.637 121.6589 118.9354 119.4057 120.2552 120.2361 119.5086 119.9641 116.1453 123.8906 119.5109 119.4707 121.0041 119.9918 120.0491 119.9591 107.1787 111.5275 111.5231 107.0149 107.0104 112.2408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 24 24 24 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 10 10 10 36 36 36 6 6 36 36 17 17 16 16 4 4 4 11 11 11 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 15 15 4 4 14 14 3 3 3 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 10 10 20 20 10 10 16 16 10 10 21 21 10 10 17 17 5 5 14 14 5 5 15 15 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 2 2 20 20 21 21 55 55 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 24 24 28 28 28 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 10 10 10 10 16 16 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 27 27 27 27 20 25 56 57 58 8 34 35 8 34 35 18 40 41 18 40 41 19 42 43 19 42 43 7 11 29 7 11 29 14 15 14 15 14 22 15 23 8 30 31 8 30 31 8 30 31 37 38 39 37 38 39 37 38 39 9 32 33 9 32 33 9 32 33 3 34 35 3 34 35 3 34 35 16 20 16 20 17 21 17 21 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 5 22 5 22 24 50 24 50 5 23 5 23 26 51 26 51 25 52 25 52 27 53 27 53 2 25 2 25 27 55 27 55 24 54 24 54 1 26 1 26 22 54 22 54 1 23 1 23 179.9604 -0.0008 -179.9959 -63.1753 63.1913 -179.9985 58.3647 -61.8363 57.4935 -64.1432 175.6557 57.3058 -65.6142 174.3664 179.9994 57.0793 -62.9401 -177.3157 59.4581 -61.1766 59.996 -63.2302 176.135 -160.1124 78.1355 -38.6779 44.8923 -76.8598 166.3268 -120.1546 59.9251 35.0606 -144.8597 -0.0047 179.9932 0.0109 179.988 61.8305 -176.7387 -60.8665 -177.8015 -56.3708 59.5014 -63.8311 57.5996 173.4718 -62.2514 178.064 57.9793 176.3952 56.7106 -63.3741 60.7634 -58.9213 -179.006 177.3654 61.0748 -54.7098 55.988 -60.3026 -176.0871 -60.9367 -177.2273 66.9882 59.1565 -177.8209 -62.1398 176.5034 -60.4741 55.2071 -68.718 54.3045 169.9857 -179.9231 0.0695 -0.0036 179.9891 179.9288 -0.0757 0.0093 -179.9953 -75.2274 47.9751 166.6762 49.0416 172.2441 -69.0547 164.7294 -72.0681 46.633 -74.7075 48.3514 167.1064 49.7402 172.7991 -68.4459 164.7322 -72.2089 46.5462 0.0011 -179.9968 -179.9917 0.0104 179.999 0.6642 -0.0085 -179.3433 -0.013 -179.9906 179.9914 0.0139 179.9945 6.7548 -0.0101 -173.2499 179.9914 -0.0023 -0.0106 179.9957 -179.9936 0.0131 -0.0156 179.991 -179.9551 0.0064 -0.5881 179.3733 0.0076 -178.6309 173.803 -4.8354 0.0088 -179.9996 -179.9975 -0.0058 179.9919 0.0134 -0.0147 -179.9933 179.9551 -0.0359 -0.0064 -179.9974 -179.9876 -0.0091 -1.3706 178.6079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 348 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= 135098 LenC2= 21794 LenP2D= 65285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.14D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00205 0.00314 0.00324 0.00381 0.00433 0.00544 0.00669 0.00831 0.00947 0.01326 0.01477 0.01911 0.01939 0.01955 0.02078 0.02083 0.02096 0.02113 0.02124 0.02130 0.02154 0.02155 0.02162 0.02170 0.02183 0.02185 0.02196 0.02204 0.02213 0.02217 0.02222 0.02291 0.02589 0.03213 0.03487 0.03587 0.04208 0.04378 0.04451 0.04677 0.04780 0.04893 0.05297 0.05540 0.05560 0.05569 0.05583 0.05621 0.05637 0.05645 0.05697 0.05719 0.06230 0.08337 0.08746 0.09446 0.09527 0.09636 0.09980 0.10711 0.12165 0.12468 0.12954 0.13028 0.13044 0.14414 0.15023 0.15768 0.15860 0.15934 0.15969 0.15995 0.15998 0.15999 0.16001 0.16002 0.16005 0.16011 0.16017 0.16022 0.16058 0.16073 0.16130 0.16196 0.16531 0.17594 0.18687 0.19714 0.21643 0.21877 0.22147 0.22344 0.22456 0.22774 0.23052 0.23622 0.24103 0.24408 0.24656 0.24870 0.24944 0.24981 0.25005 0.25089 0.26667 0.29062 0.29114 0.29611 0.29933 0.30310 0.30589 0.31336 0.31477 0.33536 0.33754 0.33931 0.33971 0.33995 0.34040 0.34047 0.34119 0.34130 0.34150 0.34177 0.34178 0.34193 0.34200 0.34206 0.34231 0.34277 0.34348 0.34369 0.34470 0.34521 0.34694 0.34868 0.34921 0.34982 0.35178 0.35208 0.35535 0.36164 0.36393 0.36824 0.37704 0.38902 0.39166 0.40630 0.40998 0.41898 0.42009 0.42355 0.43244 0.44568 0.45052 0.45233 0.45299 0.45695 0.46000 0.46756 0.46963 0.47222 0.48121 0.53407 0.53798 0.54753 0.58555 RFO step: Lambda=-1.21220868D-08. 1 2 0.00086431 0.00000023 0.00000014 0.00000004 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 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 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 3.45303 2.65615 2.76894 2.81436 2.81447 2.81596 2.83034 2.64604 1.93755 2.59460 2.58526 2.92194 2.92770 2.08411 2.91439 2.09497 2.09759 2.92244 2.09798 2.09297 2.11461 2.09073 2.73243 2.71621 2.08724 2.08943 2.09203 2.91165 2.11653 2.08838 2.91135 2.11663 2.08875 2.75512 2.70446 2.76048 2.71908 2.71408 2.72547 2.08846 2.08662 2.09030 2.08811 2.08683 2.09000 2.64223 2.06981 2.63133 2.06539 2.62897 2.06762 2.61468 2.06480 2.71473 2.06724 2.70330 2.06631 2.07854 2.09239 2.09236 2.05892 1.96697 1.95689 1.96442 2.18104 1.93730 1.99879 2.04339 1.90643 1.92557 1.88295 1.94502 1.91670 1.88610 1.99924 1.88898 1.90847 1.91865 1.88381 1.85979 1.96108 1.92514 1.90095 1.89361 1.91589 1.86474 1.96651 1.94156 1.88805 1.91067 1.89560 1.85753 2.09715 2.12718 2.05815 1.93557 1.92919 1.93516 1.88941 1.89075 1.88208 1.97252 1.94141 1.88153 1.91621 1.89202 1.85540 1.97476 1.93952 1.88147 1.91598 1.89241 1.85485 2.06181 2.15068 2.07041 2.06792 2.15368 2.06001 2.16650 2.04853 2.06785 2.16224 2.04175 2.07882 1.95457 1.92150 1.92801 1.88332 1.87755 1.89715 1.95548 1.92418 1.92705 1.88245 1.87781 1.89498 2.11415 2.13373 2.03519 2.12501 2.08331 2.07322 2.12669 2.03707 2.11942 2.08833 2.05202 2.14256 2.02064 2.15936 2.10314 2.08351 2.09156 2.10806 2.07377 2.11473 2.09444 2.09236 2.05590 2.13449 1.83180 1.94569 1.94582 1.91253 1.91177 1.91443 3.12237 -0.00931 -3.13132 -1.06230 1.08369 -2.64926 1.48073 -0.55350 1.39591 -0.75729 -2.79152 1.33501 -0.82986 -2.85756 -2.71411 1.40421 -0.62349 -2.71183 1.40656 -0.61940 1.33199 -0.83280 -2.85876 -2.75374 1.38574 -0.67099 1.01296 -1.13074 3.09571 -2.22820 0.95442 0.26928 -2.83129 0.06789 -3.10085 -0.00479 3.10717 1.11972 -3.01629 -0.99695 -3.03141 -0.88423 1.13511 -0.94201 1.20517 -3.05868 -0.97552 -3.07117 1.12579 -3.09649 1.09104 -0.99518 1.07927 -1.01638 -3.10261 -2.93121 1.23673 -0.80458 1.22087 -0.89438 -2.93569 -0.80106 -2.91630 1.32557 1.13085 -2.98205 -0.96056 -3.01912 -0.84884 1.17266 -0.98726 1.18302 -3.07867 3.12226 0.00672 -0.05875 3.10888 -3.06650 0.13650 0.11524 -2.96495 -1.07193 1.02338 3.11882 1.10670 -3.08118 -0.98574 3.12667 -1.06120 1.03424 -1.07046 1.02617 3.12002 1.10715 -3.07940 -0.98555 3.12657 -1.05999 1.03386 -0.03607 3.13294 3.08070 -0.03347 -3.13264 0.02614 0.03512 -3.08929 -0.08788 3.08394 2.99564 -0.11573 -3.11713 0.08702 0.08561 -2.99343 -3.10738 0.03554 0.00866 -3.13160 -3.05148 0.06546 0.06196 -3.10429 3.13990 -0.01127 -0.01794 3.11407 0.00021 -3.11739 3.07959 -0.03800 0.01543 -3.13692 -3.12755 0.00328 3.13582 0.02668 0.02021 -3.08892 3.11675 -0.01398 -0.01447 3.13798 3.11435 -0.05906 -0.05096 3.05883 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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-0.00036 -0.00039 -0.00087 -0.00097 -0.00099 -0.00083 -0.00093 -0.00095 -0.00066 -0.00069 -0.00075 -0.00023 -0.00026 -0.00032 0.00011 0.00023 -0.00035 -0.00023 0.00004 0.00008 -0.00015 -0.00014 -0.00020 -0.00015 -0.00015 -0.00020 -0.00015 -0.00014 -0.00012 -0.00007 -0.00007 -0.00024 -0.00026 -0.00026 -0.00017 -0.00019 -0.00018 -0.00021 -0.00023 -0.00023 0.00022 0.00022 0.00030 0.00017 0.00017 0.00025 0.00019 0.00019 0.00027 -0.00014 -0.00022 -0.00022 -0.00019 -0.00027 -0.00026 -0.00022 -0.00030 -0.00030 -0.00016 -0.00018 -0.00028 -0.00030 0.00006 0.00008 0.00018 0.00019 0.00020 0.00018 0.00021 0.00021 0.00019 0.00022 0.00022 0.00021 0.00023 -0.00075 -0.00068 -0.00074 -0.00066 -0.00060 -0.00066 -0.00065 -0.00059 -0.00065 0.00018 0.00014 0.00020 0.00016 -0.00007 -0.00017 -0.00009 -0.00019 0.00004 0.00003 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00013 -0.00011 -0.00010 -0.00007 -0.00003 -0.00002 -0.00002 -0.00001 -0.00011 -0.00005 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00003 -0.00007 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00019 0.00017 0.00012 0.00011 0.00001 0.00002 -0.00001 0.00000 3.45299 2.65615 2.76894 2.81444 2.81451 2.81596 2.83039 2.64609 1.93756 2.59458 2.58527 2.92189 2.92768 2.08411 2.91436 2.09498 2.09758 2.92244 2.09797 2.09296 2.11458 2.09072 2.73239 2.71620 2.08723 2.08942 2.09203 2.91164 2.11652 2.08838 2.91134 2.11663 2.08875 2.75513 2.70445 2.76044 2.71907 2.71408 2.72544 2.08846 2.08662 2.09029 2.08811 2.08682 2.08999 2.64221 2.06981 2.63132 2.06539 2.62895 2.06762 2.61469 2.06480 2.71474 2.06723 2.70329 2.06630 2.07853 2.09238 2.09235 2.05892 1.96696 1.95683 1.96445 2.18087 1.93724 1.99876 2.04339 1.90632 1.92560 1.88294 1.94508 1.91668 1.88613 1.99920 1.88902 1.90848 1.91869 1.88379 1.85977 1.96110 1.92508 1.90099 1.89362 1.91592 1.86469 1.96657 1.94148 1.88808 1.91067 1.89560 1.85753 2.09723 2.12709 2.05816 1.93559 1.92919 1.93516 1.88941 1.89073 1.88208 1.97248 1.94143 1.88154 1.91622 1.89201 1.85541 1.97480 1.93954 1.88141 1.91601 1.89232 1.85488 2.06178 2.15070 2.07041 2.06793 2.15365 2.06003 2.16651 2.04853 2.06784 2.16221 2.04178 2.07882 1.95455 1.92152 1.92802 1.88331 1.87755 1.89715 1.95556 1.92414 1.92702 1.88248 1.87778 1.89497 2.11416 2.13372 2.03519 2.12500 2.08327 2.07326 2.12670 2.03706 2.11943 2.08833 2.05202 2.14256 2.02066 2.15935 2.10314 2.08352 2.09157 2.10805 2.07376 2.11475 2.09443 2.09236 2.05590 2.13449 1.83180 1.94568 1.94582 1.91253 1.91177 1.91443 3.12228 -0.00946 -3.13134 -1.06232 1.08368 -2.64904 1.48098 -0.55322 1.39615 -0.75702 -2.79122 1.33472 -0.83015 -2.85788 -2.71446 1.40385 -0.62388 -2.71270 1.40559 -0.62039 1.33116 -0.83373 -2.85971 -2.75440 1.38505 -0.67174 1.01273 -1.13100 3.09540 -2.22809 0.95465 0.26893 -2.83151 0.06792 -3.10077 -0.00494 3.10703 1.11952 -3.01644 -0.99710 -3.03161 -0.88438 1.13496 -0.94213 1.20510 -3.05874 -0.97575 -3.07143 1.12553 -3.09666 1.09085 -0.99537 1.07906 -1.01662 -3.10283 -2.93099 1.23696 -0.80428 1.22104 -0.89420 -2.93544 -0.80087 -2.91611 1.32584 1.13071 -2.98228 -0.96078 -3.01931 -0.84910 1.17240 -0.98748 1.18272 -3.07897 3.12211 0.00654 -0.05903 3.10859 -3.06644 0.13658 0.11542 -2.96475 -1.07173 1.02356 3.11903 1.10690 -3.08099 -0.98552 3.12689 -1.06100 1.03447 -1.07121 1.02548 3.11927 1.10649 -3.08000 -0.98621 3.12592 -1.06058 1.03321 -0.03589 3.13308 3.08090 -0.03331 -3.13271 0.02597 0.03503 -3.08948 -0.08784 3.08397 2.99566 -0.11571 -3.11715 0.08700 0.08561 -2.99343 -3.10751 0.03543 0.00856 -3.13168 -3.05151 0.06544 0.06194 -3.10430 3.13979 -0.01132 -0.01796 3.11412 0.00019 -3.11739 3.07958 -0.03800 0.01538 -3.13695 -3.12762 0.00323 3.13583 0.02668 0.02021 -3.08893 3.11694 -0.01381 -0.01435 3.13809 3.11435 -0.05904 -0.05097 3.05882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003396 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.732757e-08 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 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 28 28 28 27 24 28 9 12 13 6 10 36 16 17 7 11 29 8 30 31 9 32 33 34 35 14 15 37 38 39 18 40 41 19 42 43 16 20 17 21 22 23 44 45 46 47 48 49 24 50 26 51 25 52 27 53 25 54 27 55 56 57 58 1.8273 1.4056 1.4653 1.4893 1.4894 1.4901 1.4977 1.4002 1.0253 1.373 1.3681 1.5462 1.5493 1.1029 1.5422 1.1086 1.11 1.5465 1.1102 1.1076 1.119 1.1064 1.4459 1.4374 1.1045 1.1057 1.1071 1.5408 1.12 1.1051 1.5406 1.1201 1.1053 1.4579 1.4311 1.4608 1.4389 1.4362 1.4423 1.1052 1.1042 1.1061 1.105 1.1043 1.106 1.3982 1.0953 1.3924 1.093 1.3912 1.0941 1.3836 1.0926 1.4366 1.0939 1.4305 1.0934 1.0999 1.1072 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 24 9 9 12 6 6 10 16 4 4 4 7 7 11 6 6 6 8 8 30 7 7 7 9 9 32 3 3 3 8 8 34 4 4 14 6 6 6 37 37 38 3 3 3 18 18 40 3 3 3 19 19 42 10 10 16 10 10 17 5 5 14 5 5 15 12 12 12 44 44 45 13 13 13 47 47 48 14 14 24 15 15 26 16 16 25 17 17 27 2 2 20 22 22 24 21 21 27 1 1 23 2 2 2 56 56 57 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 28 28 28 28 28 28 28 12 13 13 10 36 36 17 7 11 29 11 29 29 8 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 14 15 15 37 38 39 38 39 39 18 40 41 40 41 41 19 42 43 42 43 43 16 20 20 17 21 21 14 22 22 15 23 23 44 45 46 45 46 46 47 48 49 48 49 49 24 50 50 26 51 51 25 52 52 27 53 53 20 25 25 24 54 54 27 55 55 23 26 26 56 57 58 57 58 58 117.9673 112.6989 112.1214 112.5531 124.9641 110.9991 114.5222 117.0774 109.2302 110.327 107.885 111.4413 109.8187 108.0653 114.5479 108.2305 109.3474 109.9305 107.9346 106.5579 112.3614 110.3024 108.9164 108.4957 109.7723 106.8419 112.6728 111.2433 108.1775 109.4736 108.6098 106.4285 120.158 121.8786 117.9232 110.9001 110.5345 110.8766 108.255 108.332 107.8354 113.0171 111.2346 107.8039 109.7907 108.405 106.3066 113.1455 111.1263 107.8001 109.7777 108.4269 106.2752 118.1329 123.2252 118.6256 118.4833 123.397 118.0299 124.1313 117.372 118.4791 123.887 116.9838 119.1079 111.9887 110.0936 110.467 107.9065 107.5755 108.6985 112.0406 110.2475 110.4116 107.8564 107.5905 108.5744 121.1318 122.2538 116.6076 121.754 119.3647 118.7865 121.8503 116.7157 121.434 119.6525 117.5721 122.7595 115.774 123.7222 120.5013 119.3765 119.8375 120.7831 118.818 121.1653 120.0024 119.8833 117.7944 122.2973 104.9544 111.4796 111.4872 109.5801 109.5363 109.6888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 24 24 24 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 10 10 10 36 36 36 6 6 36 36 17 17 16 16 4 4 4 11 11 11 29 29 29 4 4 4 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 15 15 4 4 14 14 3 3 3 40 40 40 41 41 41 3 3 3 42 42 42 43 43 43 10 10 20 20 10 10 16 16 10 10 21 21 10 10 17 17 5 5 14 14 5 5 15 15 14 14 50 50 15 15 51 51 16 16 52 52 17 17 53 53 2 2 20 20 21 21 55 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 24 24 28 28 28 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 10 10 10 10 16 16 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 25 25 25 25 27 27 27 20 25 56 57 58 8 34 35 8 34 35 18 40 41 18 40 41 19 42 43 19 42 43 7 11 29 7 11 29 14 15 14 15 14 22 15 23 8 30 31 8 30 31 8 30 31 37 38 39 37 38 39 37 38 39 9 32 33 9 32 33 9 32 33 3 34 35 3 34 35 3 34 35 16 20 16 20 17 21 17 21 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 5 22 5 22 24 50 24 50 5 23 5 23 26 51 26 51 25 52 25 52 27 53 27 53 2 25 2 25 27 55 27 55 24 54 24 54 1 26 1 26 22 54 22 54 1 23 1 178.8984 -0.5333 -179.4114 -60.8655 62.091 -151.7915 84.8394 -31.7132 79.9796 -43.3896 -159.9421 76.4903 -47.5477 -163.726 -155.5068 80.4552 -35.7231 -155.3764 80.5898 -35.4891 76.3176 -47.7162 -163.7951 -157.7777 79.3968 -38.445 58.0386 -64.7868 177.3714 -127.6663 54.6841 15.4288 -162.2207 3.8896 -177.6654 -0.2743 178.0278 64.1551 -172.8206 -57.1209 -173.687 -50.6628 65.0369 -53.9732 69.0511 -175.2492 -55.8929 -175.9653 64.503 -177.4156 62.512 -57.0197 61.8379 -58.2346 -177.7663 -167.946 70.8595 -46.099 69.9506 -51.2439 -168.2024 -45.8971 -167.0917 75.9498 64.7929 -170.8591 -55.0359 -172.9828 -48.6347 67.1884 -56.5657 67.7823 -176.3945 178.8925 0.3849 -3.3664 178.1259 -175.6973 7.821 6.6028 -169.8789 -61.4171 58.6354 178.6952 63.409 -176.5385 -56.4787 179.145 -60.8025 59.2573 -61.333 58.795 178.7637 63.4353 -176.4367 -56.468 179.1391 -60.733 59.2358 -2.0666 179.5043 176.5112 -1.9179 -179.487 1.4974 2.0123 -177.0033 -5.0351 176.6967 171.6374 -6.6308 -178.5985 4.9858 4.9049 -171.5109 -178.0395 2.0366 0.4962 -179.4277 -174.8369 3.7506 3.5499 -177.8626 179.903 -0.6456 -1.0281 178.4233 0.0119 -178.6133 176.4477 -2.1775 0.8839 -179.7324 -179.1957 0.188 179.6692 1.5287 1.1581 -176.9823 178.5768 -0.8009 -0.8292 179.7931 178.4388 -3.3838 -2.9195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.7185999999997 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 -3.0817 -4.1143 -0.2310 5.1456 -165.4540 -168.0847 -176.9998 -25.4379 -2.1309 -4.6412 4.7255 2.0948 -6.8203 -25.4379 -2.1309 -4.6412 17.6806 -239.9935 -7.0574 63.7693 -120.6687 15.0520 2.5828 -31.3884 -0.2752 0.4418 -12041.8981 -7629.5816 -1055.8053 -624.0405 -69.3618 -940.8318 -76.0427 -3.3318 -42.2102 -3097.8938 -2302.1785 -1538.8270 -55.0430 13.5583 -93.9934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.7185999999997 AuxInfo=1/0/N:18,19,11,28,12,13,8,7,26,25,21,22,9,23,20,6,27,24,15,14,16,17,10,1,4,5,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:58ClONNN2CCCCC3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s4;s6;s3;s3;s10;s10;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s2s20;s22s24;s21;s1s23s26;s2;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1447397 0.1022680 0.0667818 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= 319 319 319 320 320 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 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 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= 135098 LenC2= 21886 LenP2D= 65085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.63D-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= 321 322 322 322 322 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1591.76737763158 -1591.92053107941 -0.153153447826 -1592.17244397768 -0.251912898275 -1589.01704604782 3.155397929868 -1591.90340266849 -2.886356620668 -1592.27819246510 -0.374789796620 -1592.30260462787 -0.024412162766 -1592.30878503733 -0.006180409463 -1592.30951361974 -0.000728582402 -1592.30952468368 -0.000011063941 -1592.30953131737 -0.000006633692 -1592.30937230821 0.000159009157 -1592.30939394300 -0.000021634787 -1592.30938784534 0.000006097659 -1592.30939417511 -0.000006329768 -1592.30939443947 -0.000000264364 -1592.30939444108 -0.000000001612 -1592.30939444140 -0.000000000315 -1592.30939444136 0.000000000034 -1592.30939444 19 1.587562317829e+03 -9.176233084753e+03 3.271713332491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 939524096 MDV= 939276035 LenX= 939276035 LenY= 939154490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21241571e+00 -1.61867973e+00 -9.08926769e-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 57 58 17 8 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 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 1 0.012405078 0.044010635 0.004267522 -0.029689603 -0.017564218 -0.005933641 -0.002106728 -0.003386494 0.000227636 0.030864925 0.013426087 0.034287411 0.035874159 0.011416157 0.006403133 -0.022002358 -0.005387461 -0.029722834 0.005825354 0.001296403 0.006043960 -0.001901406 0.009517782 -0.009528252 0.016703238 0.002823307 -0.004359762 -0.045076708 -0.010004446 -0.007025351 -0.000627594 -0.004467983 -0.013641793 -0.006673487 -0.007451464 -0.016594747 0.004091074 -0.018771632 -0.003374918 -0.019721375 -0.015963489 0.001162953 -0.024104546 -0.007200859 -0.010090133 0.005312948 0.018537081 0.003777022 0.009995251 -0.010571156 -0.001531637 -0.012079894 0.004853834 -0.003099097 -0.001880277 -0.008765913 0.010594567 -0.005694543 -0.020610389 -0.001893746 -0.006204724 0.027834433 0.008677609 0.025451929 -0.027617124 0.002222993 0.015022048 0.039764581 0.004845913 -0.011790611 0.010151213 -0.000838713 0.038107257 0.029620541 0.007988755 -0.028786753 -0.006465478 -0.004831153 0.022237198 -0.039806471 -0.000294798 0.002347121 -0.020232520 -0.000666395 0.006204695 0.008160587 0.006703736 -0.003089920 0.000800945 -0.004675169 -0.004079418 -0.006441626 0.001481132 0.002386107 0.008659068 -0.001753592 0.003195212 -0.003947680 0.003825685 -0.005343794 0.009776417 0.011321033 -0.005687771 -0.001402670 -0.004165371 -0.002573174 -0.007487791 -0.002523859 0.006254954 0.000875237 -0.000063925 -0.003501407 0.001224918 -0.006983902 -0.001945202 -0.006686727 0.001338740 -0.004278412 0.007009780 0.012914902 0.002946134 -0.006355998 0.004042296 -0.002126809 0.008887720 0.011854497 0.006221395 0.007080459 -0.004277069 0.000473848 0.006011808 -0.002283592 0.004339331 -0.002273202 -0.003610467 -0.006921788 -0.001395719 0.000008144 -0.006029138 -0.002517196 0.000923020 -0.000328666 -0.001062001 -0.006066422 0.003880119 -0.003059367 0.005108757 -0.004274089 -0.000962370 -0.002290240 -0.005550653 -0.007624615 -0.001086562 0.002326066 0.004846387 0.000825448 0.003640922 -0.001539563 0.000579272 0.001174441 -0.005897293 -0.000121369 -0.002821517 0.004945074 0.000238605 -0.005709292 -0.002759867 -0.001099874 0.008296649 0.002244814 -0.002383173 0.007024203 0.001905517 0.005146811 0.045076708 0.012549796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1592.35901588194 -1592.35903300500 -0.000017123054 -1592.35903267448 0.000000330519 -1592.35903306707 -0.000000392595 -1592.35903313110 -0.000000064028 -1592.35903314245 -0.000000011350 -1592.35903314316 -0.000000000709 -1592.35903314323 -0.000000000073 -1592.35903314327 -0.000000000038 -1592.35903314 9 1.585252748471e+03 -9.083910210949e+03 3.227038902706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386154 IEndB= 386154 NGot= 939524096 MDV= 939276035 LenX= 939276035 LenY= 939154490 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 -100.695007 -18.797745 -14.019599 -13.985832 -13.980784 -9.970999 -9.961967 -9.961610 -9.956697 -9.945627 -9.940988 -9.937543 -9.923909 -9.920985 -9.918807 -9.918623 -9.917894 -9.916751 -9.915893 -9.914913 -9.909235 -9.908871 -9.907311 -9.895030 -9.893954 -9.891598 -9.884461 -9.883479 -9.174024 -6.999694 -6.986157 -6.985733 -0.972792 -0.871310 -0.851486 -0.833392 -0.798884 -0.772730 -0.752025 -0.733328 -0.704569 -0.695762 -0.686280 -0.681191 -0.673550 -0.668519 -0.648602 -0.630261 -0.608020 -0.596627 -0.565557 -0.559953 -0.558287 -0.545956 -0.540225 -0.534355 -0.504350 -0.498784 -0.490406 -0.474088 -0.447919 -0.439070 -0.435619 -0.431257 -0.425544 -0.420795 -0.418161 -0.412712 -0.403440 -0.395063 -0.392398 -0.389766 -0.387777 -0.386523 -0.376434 -0.372945 -0.368767 -0.367341 -0.365675 -0.359907 -0.343723 -0.342798 -0.339565 -0.337221 -0.328885 -0.327092 -0.324290 -0.318074 -0.315182 -0.312437 -0.310623 -0.304865 -0.299941 -0.295002 -0.289681 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1.509324 1.636751 1.689513 1.422249 1.772950 1.665982 1.911212 1.884152 1.748692 2.000789 1.812845 1.925103 2.115108 2.192185 2.096413 1.816010 2.148642 2.230986 1.932299 2.122629 2.116016 2.154167 1.687914 2.053441 1.770480 1.883253 1.968602 2.061252 1.812002 2.430046 1.764062 2.389619 2.129075 1.894224 1.707574 1.967530 1.999131 2.266489 2.080645 2.611478 1.918911 1.854668 2.203644 2.214411 2.194231 2.254840 2.233256 1.858599 1.841243 1.968529 3.166499 2.823909 2.551729 2.426127 2.973884 2.518986 2.819489 2.276212 2.457182 2.728444 2.478420 2.302772 2.324380 2.378808 2.323377 2.412904 2.789709 2.622620 2.480184 2.475904 2.439702 2.421404 2.573148 2.709671 2.687357 2.741121 2.728324 3.023393 2.829111 2.786266 2.933020 2.821026 2.788757 2.749673 2.971025 2.931286 2.953280 2.611590 2.889061 2.818198 2.872751 2.808632 2.515372 2.630634 2.601966 2.731733 2.618941 2.729805 2.638480 2.843201 2.713429 2.798113 2.727931 2.806915 2.820214 2.618154 2.732471 3.273559 2.845957 2.973012 2.893658 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 0.74381 1.22405 0.97432 1.00987 1.08756 0.92029 1.80204 1.78495 1.80208 0.22697 0.22815 0.22763 0.91902 0.70383 0.91222 0.91764 0.55866 0.95924 1.13220 0.85947 0.93869 0.88071 1.17287 0.99471 1.30816 0.33266 0.14977 0.46655 1.15940 0.83082 0.83622 0.74928 0.92867 1.00567 1.09053 0.05917 0.13965 0.24978 1.15904 0.83122 0.80744 0.75592 0.98790 1.08202 1.06966 0.16719 0.30579 0.27522 1.15960 0.83039 0.87432 0.74830 1.14934 0.94359 0.87853 0.26933 -0.14054 0.28290 1.17426 0.81406 0.72988 0.54810 0.87767 0.93600 0.81479 0.05120 0.15833 -0.00995 1.17426 0.81414 0.72378 0.61903 0.86687 0.91696 0.89388 0.07510 0.18505 0.13641 1.17423 0.81413 0.72123 0.63715 0.87841 0.89956 0.90516 0.06286 0.17753 0.18211 1.17427 0.81411 0.72941 0.64015 0.89273 0.82061 0.94598 0.09049 0.07454 0.21408 1.17431 0.81369 0.76094 0.32003 0.84530 0.95795 0.79310 -0.05722 -0.10172 0.19501 1.17423 0.81418 0.72688 0.68437 0.92602 0.90444 0.89426 0.22629 0.18296 0.17761 1.17427 0.81420 0.73492 0.58925 0.80065 0.94986 0.90988 0.03758 0.17490 0.12230 1.17427 0.81420 0.73433 0.59093 0.92282 0.88976 0.84860 0.15647 0.07919 0.11351 1.17419 0.81365 0.75308 0.40750 0.93288 0.93476 0.81263 -0.14165 -0.18349 0.21029 1.17418 0.81368 0.75492 0.38504 0.93745 0.93415 0.81298 -0.16188 -0.09078 0.21939 1.17424 0.81372 0.76926 0.31280 0.94045 0.90420 0.80219 0.07747 0.08557 0.20816 1.17425 0.81371 0.76884 0.31199 0.91007 0.93338 0.80069 0.18813 -0.05642 0.21100 1.17420 0.81431 0.72552 0.68469 0.91494 0.92159 0.89295 0.22391 0.22731 0.16959 1.17420 0.81431 0.72518 0.68224 0.92379 0.87681 0.92905 0.23836 0.13970 0.24258 1.17422 0.81396 0.74037 0.55510 0.93102 0.91733 0.82045 0.21652 0.11234 0.24979 1.17431 0.81386 0.75390 0.53196 0.95612 0.92345 0.76326 0.16432 0.00523 0.23949 1.17435 0.81391 0.75352 0.55871 0.95046 0.92607 0.75176 0.18071 0.02217 0.21925 1.17431 0.81392 0.75061 0.53904 0.94523 0.91846 0.77858 0.15226 0.00412 0.21193 1.17435 0.81387 0.77583 0.27817 0.96131 0.79573 0.82263 -0.08566 -0.04540 0.18908 1.17428 0.81402 0.74809 0.54894 0.92278 0.94616 0.79158 0.09869 0.09009 0.27332 1.17432 0.81399 0.74891 0.53431 0.91571 0.94961 0.77762 0.01515 0.12590 0.23006 1.17435 0.81393 0.74997 0.64673 0.95441 0.81470 0.83698 0.02030 -0.06222 0.25349 1.17427 0.81430 0.74868 0.68011 0.83751 0.85854 0.97236 0.13064 0.16447 0.18273 0.52420 0.22834 0.51732 0.28157 0.51572 0.26343 0.52063 0.29018 0.51992 0.22962 0.52177 0.28203 0.52218 0.25618 0.50256 0.20689 0.51457 0.25124 0.51519 0.26929 0.51455 0.28427 0.52087 0.30136 0.52289 0.24960 0.52043 0.28645 0.52472 0.26232 0.51806 0.25557 0.51178 0.25593 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 0.74383 1.22402 0.97457 1.01039 1.08730 0.92738 1.80074 1.78478 1.80205 0.22748 0.22874 0.22799 0.89753 0.69417 0.90768 0.92476 0.62335 0.97776 1.13233 0.85937 0.94443 0.90189 1.16583 0.95869 1.30535 0.36840 0.15757 0.47572 1.15942 0.83089 0.82940 0.76777 1.01811 0.99050 0.99256 0.19523 0.16262 0.16769 1.15917 0.83109 0.81627 0.78303 0.99703 1.01784 1.07910 0.16827 0.23642 0.32975 1.15975 0.83025 0.88261 0.78396 1.12523 0.92115 0.87849 0.26851 -0.09617 0.29315 1.17440 0.81405 0.73180 0.58336 0.86813 0.91116 0.79389 0.05110 0.16236 -0.00211 1.17429 0.81415 0.72359 0.62717 0.85518 0.91783 0.88970 0.06884 0.18520 0.12962 1.17429 0.81416 0.72356 0.62859 0.87603 0.89456 0.88893 0.07221 0.15800 0.15016 1.17435 0.81416 0.72926 0.65685 0.89591 0.80175 0.92357 0.12604 0.07837 0.18103 1.17437 0.81381 0.76003 0.35500 0.83399 0.94291 0.78941 -0.04728 -0.09907 0.18869 1.17426 0.81426 0.72500 0.69767 0.92541 0.90482 0.87547 0.23039 0.19604 0.15785 1.17436 0.81426 0.73432 0.61277 0.80728 0.91965 0.89407 0.08920 0.16656 0.10308 1.17436 0.81426 0.73377 0.61699 0.92521 0.89779 0.79830 0.17300 0.10772 0.07887 1.17429 0.81377 0.74530 0.48075 0.89927 0.91120 0.81260 -0.16514 -0.16765 0.20627 1.17428 0.81382 0.74648 0.45551 0.90846 0.90949 0.80980 -0.19000 -0.09723 0.22210 1.17436 0.81379 0.76385 0.40506 0.90525 0.89043 0.78900 0.09293 0.06087 0.21756 1.17438 0.81378 0.76387 0.41243 0.88935 0.90548 0.78388 0.14790 -0.02028 0.21606 1.17426 0.81434 0.72730 0.67658 0.91978 0.91521 0.86815 0.21999 0.22721 0.12988 1.17426 0.81434 0.72732 0.67542 0.91469 0.87047 0.91822 0.22390 0.13571 0.21846 1.17426 0.81400 0.73949 0.57457 0.91988 0.90815 0.82101 0.19522 0.10483 0.25624 1.17436 0.81392 0.75242 0.55027 0.94434 0.91083 0.76338 0.17459 0.01496 0.24193 1.17440 0.81396 0.75429 0.56277 0.93552 0.91633 0.75522 0.17578 0.00944 0.22263 1.17436 0.81396 0.75215 0.54641 0.95135 0.89788 0.77393 0.15673 0.01291 0.21795 1.17446 0.81392 0.77267 0.34542 0.92845 0.78427 0.81658 -0.06028 -0.05268 0.18871 1.17433 0.81407 0.74746 0.55931 0.89610 0.94311 0.79285 0.08034 0.08775 0.26319 1.17436 0.81406 0.74940 0.54542 0.89747 0.94308 0.78021 0.00002 0.14097 0.23506 1.17451 0.81394 0.74861 0.68148 0.92484 0.78110 0.82450 -0.03899 -0.04908 0.25269 1.17435 0.81431 0.74836 0.68737 0.87204 0.79937 0.96327 0.15760 0.13096 0.18896 0.51942 0.24405 0.51296 0.29659 0.50750 0.27479 0.51325 0.29746 0.51257 0.26858 0.51323 0.28681 0.51720 0.28846 0.50120 0.21387 0.50952 0.25404 0.50951 0.27070 0.50937 0.28702 0.51285 0.29952 0.51802 0.27898 0.51246 0.30071 0.51815 0.26984 0.51249 0.28100 0.50922 0.26842 0.50942 0.28227 0.51245 0.27950 0.50956 0.27268 0.50934 0.28000 0.51404 0.26752 0.51727 0.22630 0.51207 0.22321 0.50805 0.20454 0.51525 0.23786 0.51238 0.23419 0.51286 0.24131 0.51180 0.26554 0.51192 0.26568 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 Cl O 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 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 H -0.064519 -0.269587 -0.114181 -0.417969 -0.046928 -0.088154 -0.385572 -0.380489 -0.381295 0.288145 -0.701165 -0.315534 -0.320264 0.289322 0.247303 -0.113100 -0.086845 -0.672701 -0.672794 -0.507652 -0.340987 -0.320329 -0.297640 0.288496 -0.358509 -0.280060 -0.113608 -0.536598 0.236531 0.190452 0.217711 0.189285 0.218851 0.199958 0.194342 0.284930 0.236433 0.219790 0.203609 0.187634 0.202999 0.186834 0.212007 0.206511 0.222354 0.208311 0.208051 0.217753 0.210660 0.218437 0.256427 0.264718 0.287415 0.246891 0.253436 0.245828 0.222662 0.222397 0.00000 -1.66571424e+00 -1.82263163e+00 -3.94815341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2338 -4.6327 -1.0035 6.3556 -167.5991 -168.9661 -176.3640 -25.7899 -0.5175 -4.2833 3.3773 2.0103 -5.3876 -25.7899 -0.5175 -4.2833 -16.1859 -291.5083 -18.7176 38.5041 -121.3166 5.1261 -6.0401 -32.9112 -6.9486 -4.1643 -11324.1590 -7943.0932 -1446.4941 -806.4450 -67.6187 -1338.2993 -160.7432 -74.8312 -137.0742 -3133.0861 -2219.1184 -1680.4253 -93.1164 -25.8637 -198.2999 0 -1592.3590331 4.231E-9 5.671E-6 2.5109673,1.4946122,-4.0055794,-19.1741917,-0.3847673,-3.1845076 C01 [X(C23H30Cl1N3O1)] -1.6657142 -1.8226316 -0.3948153 @ -0.000001469 -0.000005813 0.000002710 -0.000001517 -0.000005194 0.000001984 0.000006065 -0.000002116 0.000018770 -0.000015402 0.000007447 -0.000006246 -0.000001207 -0.000017529 0.000000425 -0.000006783 -0.000001039 0.000011355 0.000011506 0.000016820 0.000005113 0.000004697 -0.000009946 -0.000006914 0.000001022 0.000018323 -0.000012906 0.000014202 -0.000003417 -0.000005195 0.000008314 0.000003755 -0.000009247 -0.000013205 -0.000003133 -0.000008018 -0.000013497 0.000000924 -0.000004985 -0.000001793 0.000002890 0.000005370 0.000010199 -0.000005003 0.000001394 -0.000001759 0.000011473 0.000000217 -0.000011328 0.000009921 0.000002076 -0.000000173 0.000000604 0.000004238 -0.000004848 0.000001397 -0.000001449 0.000009339 -0.000004957 0.000003362 0.000003562 0.000004733 0.000004462 -0.000006365 -0.000015184 0.000001365 -0.000003640 -0.000003060 0.000003342 -0.000010194 0.000007557 -0.000002784 0.000006858 0.000005313 0.000005803 -0.000002261 -0.000001873 0.000000059 0.000000497 -0.000002828 0.000004029 0.000001229 -0.000004338 0.000001555 0.000000809 0.000000274 0.000003062 -0.000000159 0.000000151 -0.000003018 -0.000000040 0.000003901 0.000000533 0.000007134 -0.000003828 -0.000002962 -0.000002841 0.000008378 0.000000150 0.000004025 -0.000009632 -0.000004919 0.000001746 0.000004629 0.000001346 0.000000882 0.000000972 -0.000000843 -0.000002465 -0.000000810 0.000001646 0.000001721 -0.000002010 0.000005024 0.000003735 0.000001958 0.000001199 0.000002665 -0.000005693 -0.000003009 -0.000000095 -0.000000181 -0.000003725 0.000001401 0.000004196 -0.000003109 0.000003762 -0.000008334 -0.000000421 0.000005245 0.000002484 0.000000759 -0.000002484 0.000001678 -0.000005324 0.000004248 0.000004812 -0.000003644 -0.000001131 0.000001604 -0.000000011 -0.000001132 0.000000978 0.000000036 -0.000001932 -0.000000628 -0.000007091 0.000000629 -0.000000010 0.000001336 0.000000575 -0.000003456 -0.000001892 -0.000001504 0.000001365 0.000002277 -0.000000004 -0.000004732 0.000002871 -0.000004103 -0.000001623 -0.000002224 0.000005067 -0.000001806 0.000002300 -0.000000671 0.000002075 0.000000939 -0.000003711 -0.000000926 0.000000975 -0.000003417 -0.000001514 -0.000002145 369.7185999999997 AuxInfo=1/0/N:18,19,11,28,12,13,8,7,26,25,21,22,9,23,20,6,27,24,15,14,16,17,10,1,4,5,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:58ClONNN2CCCCC3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s4;s6;s3;s3;s10;s10;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s2s20;s22s24;s21;s1s23s26;s2;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000000237 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H30ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.7185999999997 0 1 AuxInfo=1/0/N:18,19,11,28,12,13,8,7,26,25,21,22,9,23,20,6,27,24,15,14,16,17,10,1,4,5,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:58ClONNN2CCCCC3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s4;s6;s3;s3;s10;s10;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s2s20;s22s24;s21;s1s23s26;s2;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14292.inp" -scrdir="/scratch/" chk=000000237-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 000000237 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 35 16 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 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 1 34.9688527 15.9949146 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 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 1.0078250 3 0 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 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 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| 0.000285 0.000056 0.078655 0.022520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.583028e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2679.2595000372 348 804 348 107 107 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 C23H30ClN3O 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 0 369.7185999999997 AuxInfo=1/0/N:18,19,11,28,12,13,8,7,26,25,21,22,9,23,20,6,27,24,15,14,16,17,10,1,4,5,3,2/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.2/rA:58ClONNN2CCCCC3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s3s8;s4;s6;s3;s3;s10;s10;s5s14;s5s15;s12;s13;s14;s15;s16;s17;s2s20;s22s24;s21;s1s23s26;s2;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1447397 0.1022680 0.0667818 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= 135098 LenC2= 21886 LenP2D= 65085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.63D-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= 320 320 322 322 322 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1591.86867321467 -1591.99620107025 -0.127527855587 -1592.21491377352 -0.218712703267 -1589.27711982213 2.937793951391 -1591.93108453606 -2.653964713927 -1592.32231527594 -0.391230739888 -1592.34975042624 -0.027435150294 -1592.35794398336 -0.008193557120 -1592.35877397541 -0.000829992050 -1592.35878697586 -0.000013000452 -1592.35879293368 -0.000005957820 -1592.35898165845 -0.000188724767 -1592.35899761978 -0.000015961329 -1592.35899397308 0.000003646693 -1592.35899785235 -0.000003879270 -1592.35899801734 -0.000000164985 -1592.35899802005 -0.000000002713 -1592.35899802028 -0.000000000231 -1592.35899802032 -0.000000000040 -1592.35899802034 -0.000000000020 -1592.35899802 20 1.585253027151e+03 -9.083910424427e+03 3.227038899218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386734 IEndB= 386734 NGot= 939524096 MDV= 939275455 LenX= 939275455 LenY= 939153910 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= 939523164 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= 680000000 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= 2.58D-14 1.00D-09 XBig12= 1.28D+03 2.47D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 5.23D+02 3.52D+00. 174 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 1.52D+00 1.46D-01. 174 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 1.32D-03 4.74D-03. 99 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 2.52D-07 4.61D-05. 10 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 2.46D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 5.01D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 807 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.832 -29.041 441.849 -30.337 -5.364 186.945 678.856 -46.749 871.437 -83.932 -14.931 296.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12837.600S 2017-04-15T04:04:17.000+02:00 -100.69501 -18.79774 -14.01961 -13.98582 -13.98079 -9.97100 -9.96197 -9.96161 -9.95669 -9.94563 -9.94099 -9.93754 -9.92391 -9.92098 -9.91879 -9.91862 -9.91788 -9.91675 -9.91589 -9.91491 -9.90923 -9.90887 -9.90731 -9.89503 -9.89395 -9.89160 -9.88446 -9.88347 -9.17403 -6.99970 -6.98616 -6.98574 -0.97279 -0.87131 -0.85149 -0.83339 -0.79888 -0.77273 -0.75202 -0.73333 -0.70457 -0.69576 -0.68628 -0.68119 -0.67355 -0.66852 -0.64860 -0.63026 -0.60802 -0.59663 -0.56556 -0.55995 -0.55829 -0.54596 -0.54022 -0.53436 -0.50435 -0.49878 -0.49041 -0.47409 -0.44792 -0.43907 -0.43562 -0.43125 -0.42554 -0.42079 -0.41816 -0.41271 -0.40344 -0.39506 -0.39240 -0.38977 -0.38778 -0.38652 -0.37643 -0.37295 -0.36877 -0.36734 -0.36568 -0.35991 -0.34372 -0.34280 -0.33957 -0.33722 -0.32889 -0.32709 -0.32429 -0.31808 -0.31518 -0.31244 -0.31062 -0.30486 -0.29994 -0.29500 -0.28968 -0.28556 -0.28275 -0.28122 -0.27673 -0.26123 -0.25406 -0.22675 -0.21801 -0.20662 -0.19863 -0.16669 -0.16134 -0.09524 -0.04529 -0.03650 -0.00771 -0.00465 0.01638 0.03708 0.04589 0.07278 0.07824 0.08078 0.08527 0.08836 0.09180 0.09560 0.10327 0.10954 0.11135 0.11674 0.11801 0.11906 0.12215 0.13010 0.13927 0.14218 0.14594 0.14736 0.14824 0.14924 0.15248 0.15864 0.16147 0.16353 0.16619 0.16713 0.17015 0.17054 0.17519 0.17666 0.17956 0.18454 0.18514 0.18715 0.19149 0.19627 0.20141 0.20258 0.20824 0.21314 0.21972 0.22501 0.22734 0.22794 0.23474 0.23979 0.24424 0.24973 0.25137 0.25562 0.25799 0.26147 0.26861 0.27506 0.28116 0.28171 0.28414 0.28969 0.29218 0.29612 0.30037 0.30187 0.30700 0.31605 0.31996 0.32220 0.32519 0.32973 0.33651 0.33857 0.34565 0.34979 0.35787 0.35966 0.36004 0.36819 0.36931 0.37488 0.37589 0.38044 0.38278 0.38886 0.39319 0.40257 0.40535 0.40642 0.40925 0.41444 0.41771 0.42062 0.42451 0.43205 0.43567 0.43855 0.44473 0.45609 0.45787 0.46069 0.46595 0.47435 0.48143 0.48324 0.49362 0.50029 0.50404 0.50658 0.51028 0.51867 0.53247 0.54024 0.54186 0.56198 0.56350 0.57101 0.57738 0.59230 0.61121 0.61822 0.64197 0.64871 0.65622 0.66919 0.67820 0.68177 0.69071 0.69691 0.70450 0.72686 0.73021 0.74252 0.74800 0.76210 0.78086 0.78777 0.79894 0.81398 0.82317 0.83769 0.85367 0.85886 0.86123 0.88032 0.89509 0.89839 0.90345 0.92484 0.93009 0.93810 0.95275 0.95896 0.97089 0.97609 0.99124 0.99669 0.99925 1.00654 1.01866 1.02643 1.03998 1.04135 1.04764 1.05765 1.06525 1.06951 1.07402 1.07925 1.08785 1.09157 1.10043 1.10309 1.10989 1.11742 1.12344 1.13009 1.14340 1.15197 1.15473 1.16240 1.18502 1.19713 1.20026 1.22230 1.23751 1.25186 1.28513 1.29045 1.29763 1.30155 1.33091 1.36237 1.36786 1.37796 1.40639 1.45318 1.47572 1.50051 1.51765 1.52811 1.56577 1.78875 5.88295 5.91681 5.91991 8.81891 22.26517 22.43777 22.49070 22.50547 22.50809 22.52128 22.55655 22.55940 22.56852 22.59220 22.60800 22.63176 22.64293 22.64503 22.64510 22.66848 22.69181 22.69670 22.71220 22.72996 22.76546 22.78856 22.80081 31.54146 31.54763 31.59341 41.55448 217.72105 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 Cl O 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 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 H -0.064507 -0.269567 -0.114140 -0.417849 -0.046900 -0.088251 -0.385374 -0.380665 -0.381036 0.288095 -0.701091 -0.315763 -0.320109 0.289315 0.247460 -0.113114 -0.086903 -0.672595 -0.672797 -0.507504 -0.341096 -0.320290 -0.297660 0.288331 -0.358545 -0.280041 -0.113654 -0.536607 0.236559 0.190414 0.217646 0.189310 0.218870 0.199890 0.194279 0.284902 0.236412 0.219775 0.203585 0.187643 0.203045 0.186808 0.211961 0.206493 0.222322 0.208294 0.208033 0.217748 0.210644 0.218363 0.256483 0.264728 0.287420 0.246916 0.253420 0.245822 0.222665 0.222406 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 Cl O 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 C -0.064507 -0.269567 -0.114140 -0.132947 -0.046900 0.148308 0.022685 0.027516 0.013133 0.288095 -0.041319 0.074925 0.078660 0.289315 0.247460 -0.113114 -0.086903 -0.035486 -0.036373 -0.289140 -0.084613 -0.055562 -0.010239 0.288331 -0.111629 -0.026620 -0.113654 0.154286 0.00000 -2.15030954e+00 1.23441047e+00 3.23288511e-01 3.43832379e+02 -2.90412861e+01 4.41848645e+02 -3.03373135e+01 -5.36434684e+00 1.86944787e+02 -14.1504 -3.7485 -0.0010 -0.0004 -0.0002 2.1980 3.7457 12.0097 20.4626 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 -10.9535 11.2848 20.4421 36.5929 38.6997 44.5125 58.0516 70.4217 79.8067 80.7482 108.6967 112.9419 135.7824 136.5869 144.8233 178.5445 189.9540 200.7278 201.1959 211.6163 217.5801 230.2327 253.5878 264.4892 284.0338 286.9465 291.3738 301.8605 320.2181 327.7054 348.6212 386.5314 399.9417 409.8483 423.2666 428.7159 436.3749 453.9236 463.6752 473.6369 518.8943 527.4961 535.0941 553.4972 587.4816 610.6317 619.8148 645.6009 661.6815 672.5595 699.6992 704.7711 729.9739 750.4917 774.9069 775.9817 792.2624 794.5789 810.4600 821.0670 828.6588 850.0620 855.6251 888.8839 891.3104 901.6887 913.3423 922.9770 942.4370 949.4646 958.3364 966.4490 989.0929 1012.3993 1017.7290 1046.6843 1057.0648 1072.3346 1077.9368 1083.6768 1085.4760 1108.5402 1110.3243 1110.6726 1120.1277 1124.7419 1138.6523 1143.6951 1165.8328 1168.6293 1196.5508 1204.5566 1207.7717 1217.6472 1241.9637 1252.0762 1259.5378 1275.1127 1283.5975 1286.6787 1291.2220 1294.5425 1317.8886 1321.5645 1343.2507 1355.1060 1359.9701 1366.8837 1370.3681 1376.1893 1381.7805 1385.1036 1385.4108 1390.2277 1415.9646 1429.2135 1436.3645 1445.4458 1455.2981 1458.9270 1461.7318 1463.2982 1466.4109 1468.1435 1469.3201 1472.7419 1473.6244 1476.0622 1478.3006 1481.4955 1486.9164 1490.2282 1492.4951 1520.2355 1544.4684 1548.9052 1602.3493 1634.3776 2851.5782 2856.1716 2869.9295 2961.1875 2963.8686 2968.7010 2972.5397 2981.9551 2982.3103 3010.3247 3025.4299 3031.2078 3035.3959 3040.9720 3048.3588 3050.3956 3074.5663 3075.3565 3076.9300 3083.2047 3086.9622 3088.5619 3124.2806 3139.5340 3151.2910 3159.7358 3173.0842 3179.7054 3182.1285 3485.9566 3.6479 4.4475 3.9637 4.2561 4.4651 3.6727 4.0654 2.6093 2.1459 3.1138 3.1519 4.3157 2.9242 4.0641 3.3169 4.0938 1.3188 1.2023 1.8399 1.5770 1.5479 3.0497 6.0051 3.0271 2.6808 2.9756 2.1186 2.8395 3.6385 2.7855 3.1635 3.8915 4.2762 4.3969 3.5271 2.9604 3.2486 3.0933 2.5309 3.0024 5.0205 3.1604 4.5937 3.2239 3.7226 4.0778 3.4312 3.4258 3.8565 5.9116 2.3111 5.3667 3.2751 6.3343 1.4741 1.8620 1.2089 1.1908 1.5986 2.8544 1.9368 2.2237 2.0389 1.5030 2.6783 4.6559 1.9327 1.6932 1.9586 4.0854 1.3249 1.3411 1.7381 3.3899 2.8825 2.1984 2.1271 1.8979 2.1483 2.4967 2.0824 2.0716 2.6239 1.2887 2.0104 1.6897 2.0614 1.5341 1.7098 1.5645 2.0680 2.3969 1.7955 1.6184 3.1849 1.4428 1.4979 1.4983 1.1561 1.8722 1.2999 1.2122 1.5369 2.0759 1.3121 1.5650 1.3360 1.3818 3.2170 1.3558 1.2534 1.2363 1.2353 4.7031 3.5210 2.2093 1.4504 2.3271 1.3769 1.0774 1.0568 1.3315 1.0727 1.0507 1.0888 1.0824 1.0982 1.3180 1.0666 1.0881 1.0831 1.0832 2.9129 6.7455 6.6043 4.0902 6.3988 6.8114 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