Gaussian 09 GINC-KIMIK2030 CBGUSER 000205533 EM64L-G09RevD.01 15-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 276.2047999999998 0 1 AuxInfo=1/0/N:20,22,21,13,12,18,16,15,14,11,10,9,8,7,5,19,6,17,4,3,1,2/CRV:2.3,4.3,16.3,18.3,20.4,22.1/rA:58OO1N4NCCCCCCCCC3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s6;s7;s8;s9;s10;s3;s3;s11;s14;s15;s2s4;s16;s17;s18;s19;s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s1;s13;s14;s14;s4;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4914.inp" -scrdir="/scratch/" chk=000205533.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205533 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 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 20 21 21 21 22 22 6 40 17 4 5 12 13 17 44 6 23 24 7 25 8 26 27 9 28 29 10 30 31 11 32 33 14 34 35 36 37 38 39 41 15 42 43 16 45 46 18 47 48 19 20 49 50 21 22 51 52 53 54 55 56 57 58 1.4217 1.0003 1.2253 1.5239 1.5283 1.5171 1.3761 1.3933 1.0322 1.5491 1.1172 1.1184 1.5352 1.1216 1.5344 1.1107 1.1074 1.5341 1.1123 1.1067 1.5345 1.1082 1.1073 1.5345 1.107 1.1073 1.5347 1.1071 1.1071 1.1073 1.1024 1.1056 1.069 1.065 1.5347 1.1071 1.107 1.5345 1.1071 1.1071 1.5352 1.1069 1.1069 1.5092 1.5271 1.1076 1.1076 1.4896 1.3322 1.0959 1.0957 1.0959 1.0992 1.0981 1.1039 1.0817 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 12 3 3 17 3 3 3 6 6 23 1 1 1 5 5 7 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 9 9 9 11 11 32 10 10 10 14 14 34 3 3 3 36 36 37 3 3 39 11 11 11 15 15 42 14 14 14 16 16 45 15 15 15 18 18 47 2 2 4 16 16 16 20 20 49 17 17 21 18 18 18 51 51 52 19 19 19 54 54 55 19 19 57 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 40 5 12 13 12 13 13 17 44 44 6 23 24 23 24 24 5 7 25 7 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 39 41 41 15 42 43 42 43 43 16 45 46 45 46 46 18 47 48 47 48 48 4 19 19 20 49 50 49 50 50 21 22 22 51 52 53 52 53 53 54 55 56 55 56 56 57 58 58 110.6889 104.5032 104.8902 107.5146 111.5789 114.3213 113.1019 125.6245 112.8324 121.5406 116.3003 107.9931 109.0265 106.9474 109.8682 106.2096 111.0545 110.9549 101.8989 114.4832 107.4241 110.226 111.2922 109.8264 109.9706 109.1904 110.019 106.4194 113.5443 108.7592 109.4037 109.2455 109.8381 105.7501 112.5979 109.0079 109.9398 109.6071 110.0142 105.4181 111.4811 109.8215 109.8536 109.896 109.8796 105.7498 111.4476 109.9082 109.8808 109.8446 109.8569 105.7455 111.2284 110.9008 109.8213 107.7786 109.4135 107.6024 122.1358 122.6362 114.5798 111.4391 109.8832 109.8883 109.8347 109.8454 105.7955 111.439 109.8594 109.8682 109.8627 109.8752 105.7812 111.491 109.9551 109.9674 109.7725 109.7802 105.7128 121.5078 123.1454 115.3439 111.7199 109.859 109.8503 109.7096 109.703 105.8289 113.5095 121.2583 125.2107 111.601 111.1854 111.6105 107.4182 107.37 107.4272 111.5836 112.541 110.6503 107.424 107.2106 107.1661 123.1728 123.8949 112.9267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 4 4 4 5 5 5 13 13 13 4 4 5 5 12 12 3 3 44 44 3 3 3 23 23 23 24 24 24 1 1 1 5 5 5 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 2 2 4 4 16 16 16 49 49 49 50 50 50 17 17 17 22 22 22 17 17 21 21 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 5 7 25 17 44 17 44 17 44 6 23 24 6 23 24 6 23 24 36 37 38 36 37 38 36 37 38 39 41 39 41 39 41 2 19 2 19 1 7 25 1 7 25 1 7 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 14 34 35 14 34 35 14 34 35 15 42 43 15 42 43 15 42 43 16 45 46 16 45 46 16 45 46 18 47 48 18 47 48 18 47 48 20 49 50 20 49 50 20 49 50 21 22 21 22 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 57 58 57 58 -59.8261 68.7056 -173.9697 -58.7776 121.7981 58.7302 -120.6941 179.3707 -0.0536 -170.2163 -50.0578 64.9327 76.9699 -162.8716 -47.8811 -52.9554 67.2031 -177.8064 -63.9296 56.0028 174.802 48.6415 168.5739 -72.6269 179.1996 -60.868 57.9312 82.2381 -88.0305 -33.2813 156.4502 -162.4485 27.2829 0.282 -179.1177 179.6594 0.2597 65.6766 -60.9343 176.3094 -55.0419 178.3471 55.5908 -169.9026 63.4865 -59.2698 60.6004 -60.4326 -177.2224 -172.7372 66.2298 -50.56 -51.5103 -172.5433 70.6669 78.9401 -42.9107 -157.9704 -159.6551 78.4941 -36.5656 -43.2092 -165.0599 79.8804 72.2195 -165.9226 -50.8292 -166.2008 -44.3429 70.7506 -50.6313 71.2266 -173.68 -179.7412 58.2131 -57.6941 58.7409 -63.3048 -179.212 -56.7342 -178.7799 65.3129 179.9538 57.936 -58.0317 -58.0435 179.9387 63.971 57.9217 -64.0961 179.9362 179.892 -58.1256 57.8926 -58.0534 63.929 179.9471 57.8637 179.8461 -64.1358 179.968 57.9667 -58.0088 57.9576 -64.0438 179.9808 -58.0077 179.9909 64.0155 179.9763 -58.0357 57.97 -58.0242 63.9638 179.9694 57.9572 179.9452 -64.0492 179.9904 -58.0137 58.0089 57.8969 179.8929 -64.0846 -57.8952 64.1007 -179.8767 -62.3891 116.0088 116.9997 -64.6025 -60.0725 -179.9901 60.0745 177.8457 57.9281 -62.0073 61.9937 -57.9239 -177.8593 -66.2963 172.8499 52.9875 115.38 -5.4738 -125.3363 -177.8522 1.224 0.3496 179.4258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 348 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= 20910 NPrTT= 102948 LenC2= 15570 LenP2D= 46413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.31D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00248 0.00296 0.00301 0.00307 0.00310 0.00314 0.00346 0.00366 0.00404 0.00412 0.00512 0.00586 0.00643 0.00759 0.00883 0.01003 0.01258 0.01496 0.01536 0.01767 0.01986 0.02271 0.02470 0.02756 0.03011 0.03050 0.03201 0.03348 0.03400 0.03406 0.03427 0.03457 0.03476 0.03581 0.03648 0.03850 0.04153 0.04582 0.04668 0.04765 0.04766 0.04771 0.04783 0.04792 0.04817 0.04829 0.04997 0.05183 0.05477 0.05535 0.05580 0.05731 0.06683 0.07213 0.07510 0.07963 0.08335 0.08407 0.08436 0.08440 0.08451 0.08469 0.08586 0.08637 0.08842 0.08945 0.09483 0.11832 0.12222 0.12230 0.12260 0.12286 0.12299 0.12308 0.12409 0.12526 0.12634 0.12984 0.13283 0.15326 0.15693 0.15827 0.15887 0.15999 0.16002 0.16014 0.16025 0.16045 0.16056 0.16097 0.16252 0.18500 0.19549 0.20709 0.21814 0.21864 0.21908 0.21925 0.22017 0.22210 0.22396 0.23183 0.23344 0.24500 0.25041 0.25839 0.27198 0.28284 0.28926 0.28953 0.28981 0.29000 0.29046 0.29090 0.29397 0.29603 0.29709 0.29940 0.31202 0.31477 0.31806 0.32194 0.32346 0.32524 0.32741 0.32803 0.32820 0.32844 0.32857 0.32861 0.32903 0.32908 0.32910 0.32916 0.32919 0.32925 0.32930 0.32932 0.32967 0.32981 0.33144 0.33260 0.33411 0.33664 0.33670 0.33868 0.33951 0.34079 0.34140 0.34181 0.34627 0.35704 0.35832 0.37112 0.37684 0.39798 0.41245 0.42642 0.46474 0.48554 0.49420 0.53524 0.58754 0.80053 0.84469 1.15723 1.62958 RFO step: Lambda=-2.55368169D-07. 1 2 3 0.00188057 0.00000170 0.00000000 0.00000054 0.00000012 0.00000012 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 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 2.79656 1.87110 2.42272 7.20436 2.84877 2.61882 2.54944 2.60056 1.92594 2.90324 2.08480 2.08418 2.91326 2.10183 2.93057 2.09303 2.08734 2.93180 2.10332 2.09507 2.92406 2.09661 2.09684 2.91987 2.09914 2.09405 2.92113 2.09872 2.09862 3.93772 2.06851 2.06453 2.05458 2.06160 2.91885 2.09779 2.09829 2.92126 2.09842 2.09852 2.92068 2.09950 2.09836 2.86591 2.91829 2.09628 2.09630 2.85987 2.57334 2.09117 2.08955 2.09120 2.09132 2.08379 2.08760 2.07083 2.07192 1.89799 1.39636 0.86366 2.45302 2.01548 2.03970 2.22712 1.80120 2.36688 2.10472 2.01321 1.87854 1.87761 1.89346 1.88813 1.91149 1.87126 1.95924 1.89172 2.00069 1.82803 1.90587 1.99107 1.89477 1.89348 1.92122 1.89749 1.86127 2.00162 1.92727 1.88309 1.90464 1.90046 1.83948 1.99287 1.89150 1.92255 1.90295 1.90270 1.84540 1.97175 1.90613 1.92669 1.90806 1.89252 1.85499 1.96854 1.90510 1.91513 1.90367 1.91280 1.85509 1.90874 2.03905 2.02639 1.98339 1.27616 2.08072 2.07315 2.08141 2.12832 1.98108 1.89849 1.90767 1.91201 1.90799 1.85215 1.97851 1.90680 1.90865 1.90565 1.90636 1.85372 1.97892 1.90642 1.90854 1.90662 1.90612 1.85300 2.13002 2.10306 2.05010 1.97276 1.90448 1.90485 1.91190 1.91209 1.85396 2.00765 2.11901 2.15464 1.93603 1.94797 1.93657 1.88152 1.87754 1.88142 1.93700 1.94690 1.91476 1.89695 1.85499 1.91082 2.11401 2.13835 2.03007 -2.84856 -0.63645 1.47006 -0.51991 2.45972 1.86215 -1.44140 -2.62355 0.35608 2.37274 -1.79427 0.26410 1.75417 -2.41283 -0.35446 -1.42943 0.68675 2.74512 0.11038 2.39409 -1.28901 0.96024 -3.03924 -0.43915 -2.13405 0.14965 2.74974 1.86162 -1.30590 -0.02375 3.09192 3.06998 -0.09754 -0.24425 2.89702 3.02875 -0.11316 1.32039 -0.86701 -2.95527 -0.78771 -2.97510 1.21982 -2.85990 1.23589 -0.85237 1.25515 -0.89409 -2.91032 -2.88748 1.24647 -0.76976 -0.84318 -2.99242 1.27454 1.10026 -1.06009 -3.06201 -3.04812 1.07472 -0.92721 -1.01524 3.10760 1.10567 0.97057 3.09504 -1.17697 -3.14026 -1.01579 0.99539 -1.14082 0.98365 2.99483 3.05162 0.92417 -1.10926 0.93346 -1.19399 3.05577 -1.07330 3.08244 1.04901 3.07388 0.95491 -1.07148 -1.08295 3.08127 1.05488 0.93241 -1.18656 3.07023 -3.12583 -0.99254 1.02251 -1.00604 1.12724 -3.14089 1.01823 -3.13167 -1.11661 3.11573 0.98630 -1.03577 0.98996 -1.13947 3.12164 -1.03279 3.12097 1.09890 3.13462 -1.01790 1.00304 -1.01850 1.11217 3.13311 1.00165 3.13233 -1.12992 3.13240 -1.01894 1.00003 1.00183 3.13369 -1.13054 -1.01787 1.11399 3.13295 -0.50741 2.57049 2.63449 -0.57079 -1.04526 3.13941 1.04066 3.11023 1.01172 -1.08704 1.08305 -1.01546 -3.11422 -1.15734 3.00774 0.88735 2.04941 -0.06870 -2.18909 -3.10255 -0.00432 -0.03013 3.06810 -0.00002 -0.00001 -0.00001 0.00014 0.00001 -0.00006 0.00001 0.00005 -0.00001 -0.00009 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00008 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 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0.00030 0.00035 0.00011 0.00025 0.00030 0.00033 0.00025 0.00032 0.00012 0.00004 0.00012 0.00013 0.00005 0.00012 0.00084 0.00076 0.00075 0.00082 0.00074 0.00074 0.00079 0.00070 0.00070 -0.00014 -0.00015 -0.00007 -0.00005 -0.00007 0.00002 -0.00003 -0.00005 0.00004 0.00023 0.00018 0.00022 0.00021 0.00017 0.00020 0.00018 0.00013 0.00017 0.00016 0.00018 0.00020 0.00024 0.00025 0.00027 0.00019 0.00021 0.00023 0.00005 0.00005 0.00005 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 0.00009 0.00009 0.00010 0.00009 0.00009 0.00010 0.00008 0.00008 0.00009 -0.00027 -0.00018 -0.00015 -0.00006 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 0.00017 0.00015 0.00016 0.00008 0.00005 0.00007 -0.00012 -0.00021 -0.00002 -0.00011 -0.00006 0.00000 0.00000 0.00018 0.00007 0.00017 0.00008 0.00003 0.00000 -0.00015 -0.00001 0.00004 0.00010 0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00008 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-0.00048 0.00007 -0.00015 -0.00010 0.00008 0.00041 -0.00026 0.00001 0.00010 -0.00010 0.00015 -0.00004 -0.00011 0.00000 -0.00004 -0.00018 0.00004 0.00010 0.00003 0.00005 0.00011 -0.00011 0.00005 0.00007 -0.00006 -0.00008 0.00002 -0.00001 0.00013 0.00000 -0.00007 -0.00008 0.00009 -0.00006 -0.00003 0.00005 -0.00009 0.00004 0.00007 -0.00002 0.00004 -0.00004 -0.00002 -0.00004 -0.00044 -0.00023 0.00024 0.00069 -0.00089 0.00036 -0.00003 0.00009 -0.00008 0.00002 0.00001 0.00004 -0.00008 -0.00002 0.00003 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00012 0.00001 0.00011 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00010 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00006 0.00005 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00296 -0.00300 -0.00295 -0.00005 0.00054 -0.00057 0.00002 0.00025 0.00084 -0.00067 -0.00031 -0.00030 -0.00128 -0.00092 -0.00091 -0.00075 -0.00039 -0.00038 -0.00009 0.00027 0.00105 0.00056 0.00092 0.00170 -0.00003 0.00033 0.00112 0.00078 -0.00006 0.00099 0.00015 0.00159 0.00075 0.00042 0.00054 0.00001 0.00013 -0.00102 -0.00095 -0.00086 -0.00110 -0.00103 -0.00094 -0.00120 -0.00113 -0.00104 0.00003 0.00006 0.00007 0.00007 0.00010 0.00011 -0.00009 -0.00006 -0.00005 0.00019 0.00010 0.00022 0.00000 -0.00009 0.00003 0.00014 0.00005 0.00017 0.00090 0.00091 0.00088 0.00090 0.00091 0.00088 0.00081 0.00082 0.00079 0.00032 0.00024 0.00024 0.00032 0.00024 0.00024 0.00045 0.00038 0.00038 -0.00008 -0.00007 -0.00003 -0.00006 -0.00005 -0.00001 -0.00004 -0.00002 0.00002 0.00053 0.00045 0.00051 0.00053 0.00045 0.00051 0.00045 0.00037 0.00043 -0.00022 -0.00019 -0.00018 -0.00019 -0.00016 -0.00015 -0.00017 -0.00014 -0.00013 0.00013 0.00012 0.00012 0.00007 0.00006 0.00006 0.00008 0.00008 0.00007 0.00011 0.00012 0.00010 0.00012 0.00013 0.00012 0.00014 0.00015 0.00013 0.00032 0.00040 0.00020 0.00027 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00006 0.00006 0.00006 0.00025 0.00021 0.00023 0.00017 0.00013 0.00015 -0.00008 -0.00011 -0.00001 -0.00003 2.79654 1.87113 2.42272 7.20556 2.84896 2.61883 2.54952 2.60062 1.92592 2.90303 2.08478 2.08424 2.91340 2.10186 2.93058 2.09302 2.08730 2.93184 2.10333 2.09507 2.92412 2.09662 2.09684 2.91982 2.09913 2.09405 2.92112 2.09873 2.09862 3.93940 2.06848 2.06445 2.05460 2.06161 2.91891 2.09779 2.09828 2.92127 2.09842 2.09851 2.92070 2.09949 2.09835 2.86583 2.91832 2.09628 2.09629 2.85991 2.57335 2.09117 2.08955 2.09120 2.09130 2.08379 2.08758 2.07082 2.07191 1.89770 1.39646 0.86401 2.45298 2.01549 2.03945 2.22737 1.80168 2.36640 2.10479 2.01306 1.87845 1.87769 1.89387 1.88788 1.91150 1.87137 1.95915 1.89187 2.00065 1.82792 1.90587 1.99103 1.89458 1.89352 1.92132 1.89752 1.86132 2.00173 1.92717 1.88314 1.90471 1.90040 1.83940 1.99289 1.89149 1.92268 1.90295 1.90263 1.84532 1.97184 1.90607 1.92665 1.90811 1.89242 1.85503 1.96861 1.90509 1.91517 1.90363 1.91279 1.85504 1.90830 2.03881 2.02663 1.98408 1.27528 2.08109 2.07312 2.08150 2.12824 1.98110 1.89850 1.90771 1.91193 1.90798 1.85218 1.97852 1.90675 1.90867 1.90565 1.90638 1.85372 1.97894 1.90641 1.90856 1.90661 1.90611 1.85300 2.12990 2.10308 2.05021 1.97280 1.90447 1.90484 1.91189 1.91208 1.85396 2.00759 2.11910 2.15462 1.93603 1.94797 1.93656 1.88151 1.87754 1.88142 1.93699 1.94688 1.91470 1.89701 1.85501 1.91084 2.11398 2.13836 2.03009 -2.85152 -0.63945 1.46711 -0.51996 2.46027 1.86158 -1.44138 -2.62331 0.35692 2.37207 -1.79458 0.26380 1.75289 -2.41375 -0.35538 -1.43017 0.68637 2.74474 0.11029 2.39435 -1.28796 0.96080 -3.03832 -0.43745 -2.13408 0.14998 2.75086 1.86240 -1.30595 -0.02276 3.09207 3.07157 -0.09679 -0.24384 2.89756 3.02876 -0.11303 1.31937 -0.86796 -2.95613 -0.78881 -2.97614 1.21888 -2.86110 1.23476 -0.85341 1.25518 -0.89403 -2.91024 -2.88741 1.24657 -0.76965 -0.84327 -2.99248 1.27448 1.10045 -1.05998 -3.06179 -3.04812 1.07464 -0.92717 -1.01510 3.10766 1.10585 0.97148 3.09596 -1.17608 -3.13936 -1.01488 0.99626 -1.14001 0.98447 2.99561 3.05194 0.92442 -1.10902 0.93378 -1.19375 3.05601 -1.07284 3.08282 1.04939 3.07380 0.95484 -1.07151 -1.08301 3.08122 1.05487 0.93238 -1.18658 3.07025 -3.12530 -0.99209 1.02302 -1.00551 1.12769 -3.14038 1.01868 -3.13130 -1.11619 3.11551 0.98611 -1.03595 0.98976 -1.13963 3.12149 -1.03296 3.12083 1.09877 3.13475 -1.01777 1.00316 -1.01843 1.11224 3.13317 1.00174 3.13240 -1.12985 3.13251 -1.01882 1.00013 1.00196 3.13382 -1.13042 -1.01773 1.11413 3.13308 -0.50709 2.57089 2.63469 -0.57052 -1.04520 3.13947 1.04071 3.11028 1.01176 -1.08699 1.08311 -1.01540 -3.11416 -1.15709 3.00794 0.88758 2.04958 -0.06858 -2.18894 -3.10263 -0.00443 -0.03014 3.06807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000024 0.007970 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.756401e-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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 20 20 20 21 21 21 22 22 6 40 17 4 5 12 13 17 44 6 23 24 7 25 8 26 27 9 28 29 10 30 31 11 32 33 14 34 35 36 37 38 39 41 15 42 43 16 45 46 18 47 48 19 20 49 50 21 22 51 52 53 54 55 56 57 58 1.4799 0.9901 1.282 3.8124 1.5075 1.3858 1.3491 1.3762 1.0192 1.5363 1.1032 1.1029 1.5416 1.1122 1.5508 1.1076 1.1046 1.5514 1.113 1.1087 1.5473 1.1095 1.1096 1.5451 1.1108 1.1081 1.5458 1.1106 1.1105 2.0838 1.0946 1.0925 1.0872 1.091 1.5446 1.1101 1.1104 1.5459 1.1104 1.1105 1.5456 1.111 1.1104 1.5166 1.5443 1.1093 1.1093 1.5134 1.3618 1.1066 1.1057 1.1066 1.1067 1.1027 1.1047 1.0958 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 4 5 5 12 3 3 17 3 3 3 6 6 23 1 1 1 5 5 7 6 6 6 8 8 26 7 7 7 9 9 28 8 8 8 10 10 30 9 9 9 11 11 32 10 10 10 14 14 34 3 3 3 36 36 37 3 3 39 11 11 11 15 15 42 14 14 14 16 16 45 15 15 15 18 18 47 2 2 4 16 16 16 20 20 49 17 17 21 18 18 18 51 51 52 19 19 19 54 54 55 19 19 57 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 40 5 12 13 12 13 13 17 44 44 6 23 24 23 24 24 5 7 25 7 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 39 41 41 15 42 43 42 43 43 16 45 46 45 46 46 18 47 48 47 48 48 4 19 19 20 49 50 49 50 50 21 22 22 51 52 53 52 53 53 54 55 56 55 56 56 57 58 58 108.7467 80.0058 49.4839 140.5474 115.4783 116.8659 127.6044 103.2013 135.6122 120.5914 115.3484 107.6326 107.5789 108.4873 108.1821 109.5202 107.2155 112.2563 108.3875 114.6309 104.7386 109.1983 114.0797 108.5622 108.4886 110.0779 108.7182 106.6429 114.6846 110.4247 107.8931 109.1281 108.8884 105.3945 114.183 108.3752 110.1538 109.0308 109.0167 105.7335 112.9729 109.2131 110.391 109.3239 108.4332 106.2828 112.7888 109.1544 109.7288 109.0724 109.5955 106.2886 109.363 116.8287 116.1037 113.6398 73.1188 119.2168 118.7829 119.2558 121.9439 113.5075 108.7756 109.3017 109.5499 109.32 106.1205 113.3603 109.2518 109.3575 109.1856 109.2266 106.2101 113.3838 109.2299 109.3513 109.2412 109.2124 106.1691 122.0413 120.4967 117.4621 113.0309 109.1187 109.1399 109.5437 109.5548 106.2241 115.0301 121.4101 123.452 110.9264 111.6103 110.9573 107.8029 107.575 107.7975 110.9821 111.5493 109.7078 108.6873 106.2832 109.4817 121.1236 122.5185 116.3145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 40 40 40 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 4 4 4 5 5 5 13 13 13 4 4 5 5 12 12 3 3 44 44 3 3 3 23 23 23 24 24 24 1 1 1 5 5 5 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 2 2 4 4 16 16 16 49 49 49 50 50 50 17 17 17 22 22 22 17 17 21 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 5 7 25 17 44 17 44 17 44 6 23 24 6 23 24 6 23 24 36 37 38 36 37 38 36 37 38 39 41 39 41 39 41 2 19 2 19 1 7 25 1 7 25 1 7 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 14 34 35 14 34 35 14 34 35 15 42 43 15 42 43 15 42 43 16 45 46 16 45 46 16 45 46 18 47 48 18 47 48 18 47 48 20 49 50 20 49 50 20 49 50 21 22 21 22 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 57 58 57 -163.2104 -36.4662 84.2285 -29.7885 140.9318 106.6936 -82.5861 -150.3186 20.4017 135.9478 -102.8039 15.132 100.5065 -138.2452 -20.3093 -81.9002 39.3482 157.2841 6.3245 137.171 -73.8546 55.0178 -174.1358 -25.1613 -122.2722 8.5743 157.5488 106.6629 -74.8224 -1.3607 177.154 175.8967 -5.5886 -13.9947 165.9871 173.5348 -6.4834 75.6525 -49.6761 -169.3244 -45.1323 -170.4609 69.8908 -163.86 70.8113 -48.837 71.9148 -51.2276 -166.7489 -165.4403 71.4174 -44.104 -48.3107 -171.4531 73.0256 63.0403 -60.7385 -175.4405 -174.6442 61.5771 -53.1249 -58.1688 178.0525 63.3505 55.6098 177.333 -67.4353 -179.9235 -58.2003 57.0314 -65.364 56.3591 171.5909 174.8449 52.9511 -63.5559 53.4833 -68.4105 175.0825 -61.4954 176.6109 60.1038 176.1202 54.712 -61.3915 -62.0483 176.5435 60.44 53.4232 -67.985 175.9115 -179.0967 -56.8685 58.5857 -57.642 64.5862 -179.9596 58.3404 -179.4315 -63.9772 178.518 56.5109 -59.3452 56.7203 -65.2868 178.8571 -59.1746 178.8184 62.9623 179.6002 -58.3212 57.4701 -58.3558 63.7227 179.514 57.3906 179.4691 -64.7396 179.4731 -58.3807 57.2974 57.4008 179.547 -64.7749 -58.3195 63.8267 179.5048 -29.0725 147.2783 150.9454 -32.7039 -59.8889 179.8752 59.6252 178.2033 57.9674 -62.2827 62.0542 -58.1817 -178.4317 -66.3107 172.3306 50.8415 117.4223 -3.9364 -125.4255 -177.7628 -0.2473 -1.7264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 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0.00660 -0.00334 0.00238 0.00422 0.00862 -0.00534 0.06107 0.01213 0.01662 0.04272 0.00179 -0.00491 -0.00005 0.00000 -0.00001 0.00000 -0.00041 -0.00009 -0.00004 -0.00002 -0.00016 -0.00025 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00243 -0.00078 -0.00002 0.01224 0.04795 -0.00550 0.00307 -0.00177 0.00057 -0.00182 0.00149 -0.09249 0.00504 0.02994 -0.04314 0.01774 -0.03187 0.01311 -0.05775 -0.00951 -0.00285 -0.00326 0.04370 0.00353 0.16743 -0.07438 -0.01192 0.01375 0.01527 -0.01539 -0.01464 0.00968 -0.04498 -0.01780 0.00121 -0.00814 -0.02570 -0.02513 -0.01989 0.00726 -0.02362 -0.03527 0.00526 0.09993 -0.01232 0.17730 -0.00122 0.00070 0.00612 0.00115 0.00072 0.00037 0.00273 0.00153 -0.00130 -0.00043 0.00024 0.00010 0.00924 0.01351 -0.00045 -0.00870 0.03160 0.00841 0.00938 -0.00964 -0.00500 0.00936 -0.00698 -0.00206 -0.01089 -0.00514 -0.00544 -0.00234 0.00630 0.02646 -0.04814 -0.00699 -0.06422 -0.00264 0.00166 -0.03169 -0.02448 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-0.03258 0.00103 0.05980 -0.01850 -0.03647 -0.02187 -0.03182 0.01914 0.20499 -0.09512 0.09586 0.17749 0.15463 -0.18257 0.07553 -0.09233 -0.04819 0.03871 0.04947 0.01319 0.07596 0.01200 -0.06666 -0.04001 0.25301 0.32807 -0.38601 -0.26029 -0.39205 -0.80165 -0.05595 0.21288 0.74606 -0.09172 0.23468 0.22983 0.22530 0.26009 -0.03225 0.17885 -0.06345 -0.08938 -0.06881 -0.01068 0.02559 0.00981 0.05379 0.12130 -0.02756 0.02487 -0.00123 -0.00066 -0.00128 -0.00117 0.00274 0.00001 0.00002 0.00304 -0.01176 0.00095 0.00055 -0.00052 -0.00030 -0.00030 0.00043 -0.00308 -0.00091 0.00043 -0.00070 0.00073 0.00483 0.00032 0.00001 0.00026 0.00050 0.00251 0.00047 0.00062 0.00024 -0.00139 0.00096 -0.00176 0.00022 0.00001 0.00003 0.00000 0.00003 0.00002 0.00001 0.00001 0.00005 0.00001 0.00010 0.00429 -0.00781 0.00140 0.00216 0.01742 -0.00278 0.00195 -0.00197 -0.00112 0.00064 0.00196 -0.01139 0.00566 0.02304 -0.02802 0.00930 -0.02080 0.00939 -0.03632 -0.00548 -0.00156 -0.00112 0.01409 0.00158 0.04166 -0.02618 -0.00616 -0.00889 -0.00014 0.00872 -0.00303 -0.00350 -0.01515 -0.01165 -0.00046 -0.00883 -0.01387 -0.01583 -0.01523 0.00440 -0.01090 -0.01299 0.01121 0.09707 -0.00990 0.15013 -0.00196 0.00002 0.00642 0.00089 0.00118 -0.00041 0.00126 0.00000 0.00079 0.00007 0.00020 0.00085 0.00560 0.01146 0.00025 -0.01443 0.01546 0.00600 -0.00376 -0.02587 0.02022 -0.00247 -0.00429 -0.02752 -0.01537 -0.05293 -0.01842 0.01527 0.03063 0.15822 -0.28496 0.00310 -0.21802 0.01197 0.15711 -0.63141 -0.13637 -0.21338 -0.06616 0.17672 0.04333 0.00020 0.11972 0.07226 0.05567 0.05294 -0.12788 -0.14422 0.15299 -0.13000 -0.14590 0.33882 0.13104 -0.00797 -0.09875 -0.39938 -0.17928 -0.15966 -0.93081 0.20148 -0.84908 -0.26195 0.83467 0.47583 -0.02233 -0.27674 0.02553 -0.20768 -0.32869 -0.07914 -0.25921 -0.19231 -0.30183 -0.10128 -0.03673 -0.30511 -0.41338 0.39730 -0.14406 0.47837 -0.52285 -0.38028 0.02210 0.79969 -0.03799 -0.34767 -0.47237 -0.00834 -0.15672 0.65070 -0.57338 -1.09897 -0.57068 -0.13641 -0.59657 -0.25092 -0.22413 0.41164 -0.04339 0.06391 0.02392 -0.03578 0.32987 0.14913 -0.12052 -0.09953 -0.00580 0.39979 0.87441 0.19130 -0.12629 -0.06063 -0.14847 0.18613 0.22916 0.14906 0.35465 -0.52901 0.37172 0.07238 0.46205 -0.41548 -0.12178 0.19214 0.10122 0.70901 -0.93100 -0.77456 0.34647 0.33384 1.32247 -1.37973 0.72647 -0.38500 -0.18703 1.06600 -0.09543 -0.19878 -0.14582 -0.27740 0.10313 0.06712 0.05112 0.09863 -0.13140 -0.06500 -0.13655 -0.82715 0.52484 -0.26977 -0.70400 -0.12323 -0.17486 -0.11211 0.06840 -0.11662 0.02967 0.12460 0.08095 -0.00714 -0.00952 -0.49958 0.31363 -0.12058 -0.06428 -0.32757 0.04274 -0.18554 0.31824 -0.14506 -0.01866 0.00747 -0.08503 -0.20488 -0.05170 0.23586 0.43956 -0.56162 -1.28191 1.10030 0.79664 0.85905 1.53467 0.21395 -0.71939 -1.92847 0.05109 -0.41843 -0.89034 -1.17009 -1.45605 0.36001 -0.81124 0.17577 -0.21187 0.05468 0.01429 -0.03117 -0.01780 -0.21115 -0.54654 0.10807 -0.04531 -0.01247 -0.01417 -0.02104 0.00309 -0.06243 -0.01665 -0.01365 -0.03672 0.12135 -0.01518 0.00209 0.00156 0.00192 0.00453 -0.00447 0.05789 0.01807 -0.02320 -0.02232 -0.00416 -0.02951 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1.8735 0.4021 -2.0915 2.8366 -123.8568 -142.7079 -147.7607 7.5735 -6.4317 9.0291 14.2517 -4.5994 -9.6522 7.5735 -6.4317 9.0291 227.4549 -90.9910 -78.4498 50.3048 11.7934 -20.7524 44.9552 -7.6259 -20.4680 9.8569 -17684.0017 -2866.6287 -2102.4223 211.2688 -1322.0417 -194.7214 666.3295 -1179.5734 730.5843 -3297.6300 -3338.8669 -802.6718 265.2208 -385.9102 -21.4121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:20,12,13,18,16,15,14,11,10,9,8,7,5,6,3,1;22,21,19,17,4,2/E:(2,3);/CRV:2.3,3.3;1.3,3.3,4.3,6.1/rA:58OO1NNCCCCCCCC3C3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s7;s8;s9;s10;s3;s3;s11;s14;s15;s2s4;s16;s17;s18;s19;s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s1;s13;s14;s14;s4;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2736318 0.1197930 0.0872655 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= 269 269 269 269 269 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 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 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= 20910 NPrTT= 102948 LenC2= 17133 LenP2D= 50570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.32D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 279 279 279 279 279 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -965.297725196782 -965.504016501387 -0.206291304605 -965.566299088784 -0.062282587397 -964.862706407486 0.703592681297 -965.945948368440 -1.083241960954 -965.984602144252 -0.038653775812 -965.993704294036 -0.009102149785 -965.994055931655 -0.000351637619 -965.994133664783 -0.000077733128 -965.994137994231 -0.000004329448 -965.994354060711 -0.000216066479 -965.994353864890 0.000000195821 -965.994354317539 -0.000000452649 -965.994354804890 -0.000000487350 -965.994354891706 -0.000000086817 -965.994354896038 -0.000000004331 -965.994354896280 -0.000000000242 -965.994354896279 0.000000000001 -965.994354896301 -0.000000000022 -965.994354896 19 9.619854434306e+02 -5.867139651347e+03 2.129443613563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854725. IVT= 277962 IEndB= 277962 NGot= 939524096 MDV= 24246104 LenX= 24246104 LenY= 24160399 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37074291e-01 1.58211095e-01 -8.22873061e-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 8 7 7 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 1 1 1 1 1 1 0.002020453 -0.017332287 0.031143301 -0.059155715 0.017613308 -0.034595202 -0.019820120 -0.013974339 -0.001491263 0.030447101 0.059276485 -0.020054911 -0.020171624 0.021014261 0.012110564 0.002969574 0.006263715 -0.008475174 -0.003728865 -0.002976489 -0.005118119 0.001235680 -0.008686934 0.007690592 -0.000259958 -0.004451019 0.000902895 -0.000608486 0.001844325 0.005580733 0.002481356 -0.001681386 -0.006063653 -0.007552754 -0.008566971 -0.020802175 -0.001073029 -0.046027865 0.025641760 -0.002212485 0.001915614 0.006024073 0.001998139 -0.001686649 -0.005974454 -0.002954456 0.002328820 0.005052295 0.049882019 -0.013862192 0.031650442 -0.000616179 0.000294718 -0.001072189 -0.009377656 -0.014423321 -0.011931723 -0.005218069 0.003248396 -0.000502578 0.002491814 0.008617217 -0.012972087 0.010481784 0.009601016 0.021271323 0.003357528 -0.007704770 -0.007542026 0.007796170 -0.007423726 0.001464687 0.005082752 0.000863086 -0.010755757 -0.003106561 0.000819591 0.006620506 -0.000038330 0.000550771 -0.001104985 0.001928924 0.001683223 -0.003239595 -0.002442613 -0.000251317 -0.001469587 -0.001347569 -0.000067943 -0.000748753 -0.000067819 0.001909268 0.000005434 -0.001026135 -0.001988497 0.000293727 -0.000645873 0.002027486 -0.000715260 0.001133635 0.001758851 -0.000019663 -0.000902165 -0.001834602 0.000212145 0.003061459 0.000351098 0.006337859 0.003953871 0.001872732 0.006892100 0.005955156 0.006985165 0.002563725 0.001873598 0.013483443 0.013644738 0.000535551 0.003887398 -0.009840946 0.008148624 -0.007027625 -0.018202934 0.001111079 0.001722794 -0.000203463 -0.001059663 -0.001833170 0.000074209 -0.006118182 -0.007193944 0.001228899 0.001074534 0.001762441 -0.000085564 -0.001107562 -0.001767147 0.000191913 0.001201462 0.001878900 -0.000262273 -0.001174354 -0.001979417 0.000012882 0.000018674 -0.001464875 0.000462585 0.001356903 0.000663267 0.000315632 0.004703171 0.003529431 -0.003553393 -0.006070964 0.003870420 0.000219234 -0.001423974 -0.006102537 -0.002802191 0.000965819 -0.004825790 -0.002269954 0.003030239 0.002501502 0.001667890 -0.001831244 -0.001094332 -0.000640775 0.007759116 0.007197201 -0.005144867 -0.006943780 -0.005106799 0.008379370 0.059276485 0.011715708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.092544151032 -966.092561005180 -0.000016854148 -966.092560812918 0.000000192262 -966.092561017434 -0.000000204516 -966.092561067803 -0.000000050369 -966.092561083601 -0.000000015798 -966.092561085142 -0.000000001541 -966.092561085274 -0.000000000132 -966.092561085257 0.000000000017 -966.092561085 9 9.610135917914e+02 -5.924560720501e+03 2.159243404773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854725. IVT= 277962 IEndB= 277962 NGot= 939524096 MDV= 24246104 LenX= 24246104 LenY= 24160399 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752657 -18.731209 -14.070833 -14.007777 -10.002146 -9.949687 -9.928155 -9.924754 -9.906499 -9.895127 -9.895033 -9.890685 -9.888998 -9.885723 -9.883035 -9.881362 -9.879864 -9.878647 -9.878295 -9.876638 -9.876509 -9.875625 -0.937275 -0.921468 -0.884280 -0.817064 -0.729844 -0.729084 -0.717304 -0.698719 -0.680603 -0.653211 -0.640748 -0.625353 -0.620192 -0.587950 -0.570266 -0.560310 -0.535206 -0.507801 -0.503821 -0.503156 -0.500422 -0.489897 -0.467545 -0.457287 -0.433203 -0.429374 -0.422406 -0.418677 -0.412148 -0.404502 -0.398364 -0.397307 -0.377018 -0.375952 -0.372237 -0.362963 -0.359755 -0.357082 -0.348273 -0.346902 -0.342462 -0.340180 -0.330857 -0.326575 -0.325017 -0.324321 -0.322035 -0.316242 -0.310322 -0.299157 -0.292376 -0.287702 -0.285261 -0.276108 -0.273622 -0.268714 -0.266714 -0.264663 -0.262993 -0.248584 -0.235730 -0.223330 -0.213048 -0.202394 -0.135441 -0.066812 -0.041121 0.021566 0.039906 0.068108 0.076955 0.083849 0.088511 0.093564 0.096244 0.101968 0.104643 0.108809 0.112013 0.123835 0.126827 0.127806 0.129785 0.133772 0.136790 0.142018 0.145086 0.146431 0.152091 0.153105 0.160174 0.162090 0.163714 0.164639 0.170755 0.175489 0.177159 0.180655 0.182490 0.185655 0.186751 0.189456 0.195186 0.197273 0.201488 0.204509 0.207215 0.212182 0.214423 0.217791 0.223097 0.226373 0.229168 0.230161 0.237877 0.241747 0.245236 0.248437 0.253800 0.259761 0.261572 0.265549 0.275203 0.282584 0.285054 0.287717 0.298039 0.300323 0.310307 0.311393 0.315292 0.319264 0.322891 0.329170 0.330751 0.334136 0.339701 0.344616 0.350590 0.353364 0.356306 0.360317 0.370718 0.381658 0.385371 0.387060 0.391600 0.400298 0.403659 0.409162 0.413818 0.421686 0.426375 0.432543 0.436185 0.449072 0.462597 0.464419 0.467870 0.469262 0.483647 0.488378 0.492163 0.496506 0.501399 0.511999 0.523449 0.525660 0.532679 0.546929 0.547717 0.552354 0.571620 0.579353 0.586878 0.596808 0.606535 0.625186 0.637670 0.671210 0.702410 0.723842 0.740674 0.744220 0.771787 0.803999 0.808924 0.823796 0.841264 0.853969 0.863795 0.876178 0.886986 0.888819 0.896595 0.909220 0.916101 0.922860 0.932991 0.941193 0.967160 0.972756 0.986089 0.994975 0.999172 1.001189 1.012129 1.018194 1.021902 1.037760 1.049427 1.070064 1.080562 1.087541 1.091526 1.105053 1.109752 1.130952 1.137396 1.144375 1.152020 1.154219 1.162114 1.167067 1.173260 1.186003 1.191898 1.199868 1.201248 1.203003 1.218082 1.230298 1.248879 1.269652 1.285403 1.311604 1.320982 1.332395 1.346276 1.367114 1.382297 1.406965 1.433919 1.457394 1.469225 1.555475 1.716262 1.740724 22.324655 22.463937 22.495987 22.513647 22.557376 22.562600 22.573035 22.595011 22.618814 22.634688 22.647803 22.664713 22.665627 22.676975 22.680919 22.687004 22.703543 22.713548 31.423659 31.490447 41.517960 41.576261 29.118456 29.117780 22.047464 22.045083 15.958347 15.960243 15.956608 15.955523 15.955854 15.957551 15.958360 15.955877 15.956768 15.958309 15.958921 15.957571 15.958299 15.958119 15.958108 15.957708 15.957693 15.957750 2.474373 2.473135 2.009580 2.129061 1.363609 1.561641 1.360344 1.445388 1.428281 1.403570 1.615211 1.429957 1.442183 1.465372 1.637608 1.480381 1.419351 1.321595 1.187311 1.506578 1.298007 1.424451 1.356072 1.267016 1.251093 1.240065 1.156622 1.111190 1.146583 1.024128 1.192565 1.002703 1.153610 1.030001 1.043517 1.156409 1.539578 1.161749 1.361979 1.108887 1.192820 1.257058 1.227216 1.319077 1.252992 1.637176 1.200344 1.231024 1.217243 1.370077 1.370534 1.228407 1.306753 1.253104 1.227778 1.196860 1.432439 1.286607 1.080742 1.515121 1.233670 1.975249 2.170114 2.342857 1.234386 1.641487 1.576707 1.860586 1.444979 1.168685 1.159291 1.104962 1.471171 1.027802 1.148608 1.278158 1.101614 1.076562 1.292561 1.198635 1.155207 1.179213 1.099236 1.161804 1.305960 1.168670 1.436775 1.133382 1.263961 1.242008 1.182317 1.047473 1.163825 1.140163 1.284852 1.253466 1.141003 1.183483 1.002205 1.245038 1.200350 1.126949 1.334175 1.204824 1.151423 1.109337 1.302006 1.314575 1.175871 1.279778 1.434506 1.215035 1.378729 1.232687 1.397513 1.454618 1.338355 1.516262 1.464196 1.316175 1.563571 1.476761 1.517655 1.283843 1.477247 1.450590 1.603248 1.429933 1.229539 1.502640 1.276812 1.217820 1.699201 1.643780 1.391746 1.505161 1.861599 1.691587 1.818769 1.572526 1.631019 1.737850 1.537734 1.868761 1.830788 1.950683 1.875231 1.845790 2.117880 1.980961 1.878891 2.262916 2.439403 2.205963 1.916750 2.218780 2.378807 2.208923 2.014973 2.082641 2.138119 2.306938 2.671902 2.177972 2.029228 2.528141 2.649457 1.885176 2.038875 2.397277 2.249242 1.706234 2.131268 1.534598 2.722861 2.023954 1.935638 1.761434 1.924811 2.024157 2.301412 2.269047 2.259659 2.469079 2.451554 2.639537 2.170653 2.701753 2.533185 2.935212 3.006071 2.616159 2.987563 3.052737 2.985652 3.040868 2.793960 2.978232 2.853567 2.966335 2.990441 2.880955 2.914030 2.783849 2.893531 2.879836 2.999570 2.843818 2.936843 3.018259 2.630837 2.823145 2.731444 2.585805 2.733940 2.651136 2.692288 2.620032 2.644408 2.648574 2.723581 2.602201 2.725084 2.700533 2.643486 2.589645 2.649881 2.802281 2.735280 2.627469 2.796379 2.882557 2.692787 2.732013 2.722937 2.800808 2.868894 3.028004 2.892125 2.770371 3.208948 3.242729 2.896149 3.023895 3.116601 2.859407 4.857159 5.125137 57.410652 57.412932 57.406919 57.411703 57.395948 57.406216 57.397294 57.412482 57.407907 57.399154 57.402624 57.386302 57.391883 57.383403 57.388975 57.376869 57.376396 57.372911 80.070341 80.072443 105.848867 105.844500 9.610135917914D+02 PT32556.500S 2017-11-15T23:13:47.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 1.13225 0.85957 0.93771 0.89270 1.16821 1.16509 1.14015 0.35566 0.37073 0.40319 1.13241 0.85927 0.96641 0.84636 1.08184 1.26142 1.07620 0.23783 0.42822 0.36592 1.15952 0.83072 0.84829 0.73706 0.98044 0.97716 1.02378 0.17209 0.14388 0.09215 1.15955 0.83060 0.85126 0.73791 0.93577 0.95533 1.12200 0.23730 0.13540 0.40529 1.17436 0.81404 0.73110 0.66606 0.81054 0.89305 0.90986 0.07591 0.12579 0.16171 1.17443 0.81402 0.73989 0.55513 0.87539 0.84360 0.83140 0.09968 0.05808 0.11200 1.17428 0.81415 0.72519 0.62423 0.89387 0.89205 0.88494 0.11831 0.13730 0.14918 1.17427 0.81417 0.71943 0.65267 0.86293 0.88302 0.92086 0.05323 0.15767 0.17646 1.17429 0.81420 0.72380 0.61814 0.88245 0.90167 0.87804 0.11224 0.15913 0.13952 1.17429 0.81420 0.72450 0.60487 0.88130 0.90258 0.87825 0.11170 0.17804 0.12019 1.17429 0.81420 0.72384 0.61292 0.88194 0.90174 0.87805 0.10195 0.16908 0.12473 1.17429 0.81417 0.73589 0.71361 0.96128 0.96152 0.74918 0.20614 0.19651 0.07840 1.17394 0.81464 0.70166 0.54144 0.97670 0.87830 0.88024 0.39525 0.26037 0.23088 1.17429 0.81420 0.72401 0.61114 0.88230 0.90168 0.87725 0.10797 0.17390 0.12740 1.17429 0.81421 0.72446 0.60993 0.88218 0.90181 0.87755 0.10535 0.17072 0.12115 1.17430 0.81422 0.72540 0.60464 0.88093 0.90117 0.87749 0.09441 0.16219 0.12540 1.17449 0.81394 0.79412 0.26848 0.89052 0.85984 0.76645 0.05249 0.08840 0.11745 1.17429 0.81427 0.72491 0.59899 0.87975 0.90237 0.87791 0.11181 0.16856 0.10708 1.17440 0.81396 0.76125 0.35056 0.83027 0.82915 0.93015 -0.00824 0.08053 -0.13171 1.17423 0.81433 0.72650 0.67244 0.91314 0.91949 0.88597 0.21442 0.22982 0.15984 1.17416 0.81428 0.72486 0.73636 0.93334 0.92950 0.88509 0.22923 0.23019 0.16369 1.17437 0.81416 0.75139 0.59887 0.86007 0.84737 0.94082 0.27511 0.25159 0.20252 0.50500 0.23489 0.50099 0.22728 0.51086 0.27202 0.51573 0.27982 0.51500 0.29282 0.50865 0.25661 0.51549 0.29170 0.51510 0.27835 0.51632 0.29252 0.51550 0.28621 0.51703 0.28656 0.51534 0.28773 0.51509 0.28936 0.50255 0.21717 0.50909 0.24101 0.50939 0.23514 0.51588 0.23784 0.46559 0.19127 0.51650 0.23851 0.51536 0.28703 0.51544 0.28780 0.47833 0.17657 0.51522 0.28948 0.51521 0.29005 0.51505 0.29290 0.51514 0.29327 0.51510 0.28832 0.51507 0.28807 0.51518 0.27167 0.51581 0.26641 0.51522 0.27191 0.51011 0.26094 0.51134 0.25430 0.50555 0.23514 0.51850 0.24292 0.51869 0.24006 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 O N N 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 H H H H H H -0.425247 -0.255876 0.034916 -0.370398 -0.362427 -0.103618 -0.413487 -0.414700 -0.403472 -0.389899 -0.382739 -0.590990 -0.853424 -0.394135 -0.381639 -0.360145 0.173813 -0.359947 0.369698 -0.710204 -0.820706 -0.716257 0.260111 0.271721 0.217126 0.204447 0.192177 0.234739 0.192806 0.206553 0.191158 0.198291 0.196405 0.196927 0.195550 0.280276 0.249899 0.255469 0.246275 0.343138 0.244986 0.197610 0.196759 0.345099 0.195304 0.194736 0.192042 0.191595 0.196582 0.196859 0.213151 0.217776 0.212865 0.228955 0.234358 0.259312 0.238580 0.241246 0.00000 -9.94969 -9.92815 -9.92475 -9.90650 -9.89513 -9.89503 -9.89068 -9.88900 -9.88572 -9.88304 -9.88136 -9.87986 -9.87865 -9.87830 -9.87664 -9.87651 -9.87562 -0.93728 -0.92147 -0.88428 -0.81706 -0.72984 -0.72908 -0.71730 -0.69872 -0.68060 -0.65321 -0.64075 -0.62535 -0.62019 -0.58795 -0.57027 -0.56031 -0.53521 -0.50780 -0.50382 -0.50316 -0.50042 -0.48990 -0.46755 -0.45729 -0.43320 -0.42937 -0.42241 -0.41868 -0.41215 -0.40450 -0.39836 -0.39731 -0.37702 -0.37595 -0.37224 -0.36296 -0.35976 -0.35708 -0.34827 -0.34690 -0.34246 -0.34018 -0.33086 -0.32657 -0.32502 -0.32432 -0.32204 -0.31624 -0.31032 -0.29916 -0.29238 -0.28770 -0.28526 -0.27611 -0.27362 -0.26871 -0.26671 -0.26466 -0.26299 -0.24858 -0.23573 -0.22333 -0.21305 -0.20239 -0.13544 -0.06681 -0.04112 0.02157 0.03991 0.06811 0.07695 0.08385 0.08851 0.09356 0.09624 0.10197 0.10464 0.10881 0.11201 0.12383 0.12683 0.12781 0.12978 0.13377 0.13679 0.14202 0.14509 0.14643 0.15209 0.15311 0.16017 0.16209 0.16371 0.16464 0.17076 0.17549 0.17716 0.18065 0.18249 0.18566 0.18675 0.18946 0.19519 0.19727 0.20149 0.20451 0.20722 0.21218 0.21442 0.21779 0.22310 0.22637 0.22917 0.23016 0.23788 0.24175 0.24524 0.24844 0.25380 0.25976 0.26157 0.26555 0.27520 0.28258 0.28505 0.28772 0.29804 0.30032 0.31031 0.31139 0.31529 0.31926 0.32289 0.32917 0.33075 0.33414 0.33970 0.34462 0.35059 0.35336 0.35631 0.36032 0.37072 0.38166 0.38537 0.38706 0.39160 0.40030 0.40366 0.40916 0.41382 0.42169 0.42637 0.43254 0.43618 0.44907 0.46260 0.46442 0.46787 0.46926 0.48365 0.48838 0.49216 0.49651 0.50140 0.51200 0.52345 0.52566 0.53268 0.54693 0.54772 0.55235 0.57162 0.57935 0.58688 0.59681 0.60654 0.62519 0.63767 0.67121 0.70241 0.72384 0.74067 0.74422 0.77179 0.80400 0.80892 0.82380 0.84126 0.85397 0.86380 0.87618 0.88699 0.88882 0.89660 0.90922 0.91610 0.92286 0.93299 0.94119 0.96716 0.97276 0.98609 0.99498 0.99917 1.00119 1.01213 1.01819 1.02190 1.03776 1.04943 1.07006 1.08056 1.08754 1.09153 1.10505 1.10975 1.13095 1.13740 1.14438 1.15202 1.15422 1.16211 1.16707 1.17326 1.18600 1.19190 1.19987 1.20125 1.20300 1.21808 1.23030 1.24888 1.26965 1.28540 1.31160 1.32098 1.33239 1.34628 1.36711 1.38230 1.40697 1.43392 1.45739 1.46923 1.55548 1.71626 1.74072 22.32466 22.46394 22.49599 22.51365 22.55738 22.56260 22.57304 22.59501 22.61881 22.63469 22.64780 22.66471 22.66563 22.67697 22.68092 22.68700 22.70354 22.71355 31.42366 31.49045 41.51796 41.57626 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75266 -18.73121 -14.07083 -14.00778 -10.00215 -9.94969 -9.92815 -9.92475 -9.90650 -9.89513 -9.89503 -9.89068 -9.88900 -9.88572 -9.88304 -9.88136 -9.87986 -9.87865 -9.87830 -9.87664 -9.87651 -9.87562 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 1.13236 0.85947 0.94470 0.91779 1.21061 1.10332 1.12144 0.45729 0.31548 0.39857 1.13249 0.85923 0.96552 0.87420 1.18432 1.14060 1.05570 0.38470 0.35247 0.37990 1.15938 0.83097 0.86028 0.60566 1.00444 1.00290 1.03234 0.11345 0.27396 -0.02807 1.15917 0.83118 0.82675 0.75689 0.96516 1.04824 1.11420 0.16030 0.32374 0.45085 1.17430 0.81404 0.73224 0.69836 0.80865 0.89024 0.94779 0.07624 0.13864 0.20619 1.17447 0.81408 0.74494 0.54266 0.90303 0.86712 0.76477 0.09105 0.04077 0.05104 1.17426 0.81423 0.72126 0.65223 0.88552 0.89406 0.89408 0.10744 0.14543 0.17479 1.17432 0.81419 0.72079 0.65127 0.85470 0.88473 0.90647 0.05440 0.16020 0.19517 1.17431 0.81423 0.72219 0.62762 0.88193 0.88514 0.88406 0.12655 0.12160 0.15404 1.17428 0.81420 0.72153 0.63128 0.89099 0.89402 0.87395 0.13919 0.13561 0.11951 1.17431 0.81420 0.72285 0.62426 0.88070 0.88669 0.88324 0.12849 0.12709 0.14052 1.17424 0.81448 0.73233 0.61251 0.93588 0.94710 0.75731 0.23350 0.39052 0.05869 1.17424 0.81467 0.75069 0.53149 0.86501 0.86278 0.90785 0.16662 0.26662 0.17712 1.17430 0.81418 0.72272 0.62777 0.88476 0.88602 0.88178 0.12295 0.12182 0.13939 1.17431 0.81422 0.72382 0.61603 0.88314 0.88517 0.88294 0.13566 0.12121 0.13623 1.17432 0.81422 0.72480 0.61422 0.87962 0.88492 0.88375 0.11805 0.11577 0.14109 1.17459 0.81406 0.79211 0.27979 0.84210 0.87329 0.75554 0.02958 0.11543 0.15281 1.17431 0.81428 0.72452 0.60656 0.88252 0.88292 0.88314 0.14487 0.11766 0.12533 1.17450 0.81406 0.76750 0.36149 0.88920 0.89686 0.76438 -0.09521 -0.07373 0.13079 1.17427 0.81436 0.72501 0.68388 0.91531 0.89692 0.88572 0.22960 0.19657 0.17558 1.17419 0.81430 0.72349 0.74293 0.87198 0.93651 0.92322 0.15284 0.22767 0.21880 1.17443 0.81422 0.75111 0.61581 0.90200 0.92602 0.78715 0.24260 0.16899 0.29375 0.51100 0.24549 0.50400 0.19734 0.51661 0.26944 0.51052 0.25087 0.51269 0.26020 0.51546 0.31071 0.51326 0.27433 0.51414 0.29044 0.51524 0.28682 0.51370 0.29672 0.51338 0.24617 0.51359 0.29697 0.51412 0.29885 0.45873 0.14914 0.51139 0.28888 0.50864 0.25279 0.50887 0.24832 0.48917 0.17481 0.51213 0.27107 0.51344 0.28629 0.51384 0.29715 0.49358 0.20046 0.51366 0.29738 0.51366 0.30094 0.51339 0.30149 0.51359 0.29850 0.51417 0.29156 0.51418 0.29095 0.51103 0.28037 0.51145 0.27389 0.51097 0.27941 0.50631 0.26179 0.51048 0.27274 0.50368 0.23913 0.51208 0.25790 0.51319 0.26344 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 O N N 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 H H H H H H -0.461031 -0.329125 0.144696 -0.636473 -0.486693 0.006091 -0.463279 -0.416232 -0.391670 -0.394556 -0.382341 -0.656566 -0.517086 -0.375686 -0.372737 -0.350755 0.170710 -0.356109 0.370162 -0.697211 -0.785929 -0.676091 0.243509 0.298659 0.213947 0.238614 0.227112 0.173839 0.212406 0.195416 0.197942 0.189583 0.240446 0.189439 0.187031 0.392137 0.199730 0.238579 0.242811 0.336019 0.216803 0.200270 0.189015 0.305950 0.188962 0.185394 0.185122 0.187917 0.194268 0.194869 0.208603 0.214658 0.209624 0.231895 0.216772 0.257189 0.230015 0.223369 0.00000 4.19407368e-02 2.44025869e-01 -5.14551572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1066 0.6203 -1.3079 1.4514 -136.3477 -128.3795 -142.6004 7.8763 -7.2933 -4.3872 -0.5718 7.3964 -6.8245 7.8763 -7.2933 -4.3872 192.8146 -41.9060 -58.2660 68.2103 -3.5850 -38.8900 37.4178 -16.4205 -14.2631 -0.7392 -9139.4511 -4729.2173 -2896.7080 1224.9914 -1212.2539 1245.0637 1401.6490 -1195.5736 1567.0916 -2311.6068 -2061.7695 -1244.5389 539.6693 -441.1347 453.2585 0 -966.0925611 4.604E-9 2.387E-5 -0.4251489,5.499028,-5.0738791,5.8558475,-5.4223853,-3.2618002 C01 [X(C18H36N2O2)] 0.0419407 0.2440259 -0.5145516 @ 0.000019371 -0.000034753 -0.000034001 0.000008290 0.000005448 -0.000008589 0.000086509 0.000022605 -0.000043308 -0.000028708 0.000107408 -0.000058199 -0.000081292 -0.000028609 0.000086686 0.000084597 0.000028008 0.000013795 -0.000008763 -0.000044439 -0.000046388 0.000013458 0.000006588 -0.000006010 0.000014119 -0.000022117 0.000011720 -0.000014331 0.000010357 -0.000027386 0.000022048 -0.000007300 -0.000010138 -0.000090483 -0.000069991 -0.000028765 -0.000019337 0.000030613 -0.000006864 0.000006024 -0.000010443 0.000005729 -0.000009382 0.000010110 -0.000002739 0.000000882 -0.000002575 0.000007554 -0.000049802 0.000037756 -0.000012279 -0.000000236 0.000003206 0.000003281 0.000012554 -0.000013233 0.000009566 -0.000005903 0.000009355 0.000004117 -0.000034233 0.000006387 -0.000011634 -0.000003215 0.000008936 -0.000005563 0.000017985 0.000011952 -0.000016150 -0.000011471 0.000006225 0.000001404 0.000005359 0.000006358 -0.000014461 0.000024496 0.000009804 -0.000002615 -0.000000648 0.000006282 0.000006581 0.000001558 -0.000006350 -0.000003356 -0.000003343 -0.000000868 0.000002923 -0.000003562 0.000002187 0.000005447 -0.000011545 0.000003841 -0.000008390 -0.000002223 0.000002195 0.000012955 -0.000010317 0.000000271 0.000005728 0.000000097 0.000002255 0.000007459 -0.000003570 0.000003202 -0.000001195 0.000074446 -0.000063850 0.000036462 0.000010553 -0.000008195 0.000027520 -0.000016677 -0.000015705 -0.000002884 0.000000348 -0.000021655 0.000010531 -0.000011780 0.000021408 -0.000002956 0.000006954 -0.000019252 0.000008920 -0.000009429 0.000002934 0.000001946 -0.000003394 0.000002495 0.000003920 0.000015927 -0.000022920 0.000019423 0.000002893 -0.000001780 0.000006874 -0.000001244 0.000003099 0.000002275 -0.000003014 -0.000000815 0.000003968 -0.000001397 0.000005698 0.000004041 -0.000000519 0.000001547 0.000005777 0.000000973 0.000000573 0.000005842 -0.000001765 0.000003091 0.000005258 -0.000002746 0.000004647 0.000005342 -0.000001875 0.000002733 0.000006173 0.000006584 -0.000001371 0.000005647 0.000003716 0.000001243 0.000004833 0.000010254 0.000000129 0.000001854 -0.000000731 0.000000816 -0.000001576 -0.000003060 0.000004460 0.000003894 276.2047999999998 AuxInfo=1/0/N:20,12,13,18,16,15,14,11,10,9,8,7,5,6,3,1;22,21,19,17,4,2/E:(2,3);/CRV:2.3,3.3;1.3,3.3,4.3,6.1/rA:58OO1NNCCCCCCCC3C3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s7;s8;s9;s10;s3;s3;s11;s14;s15;s2s4;s16;s17;s18;s19;s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s1;s13;s14;s14;s4;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000205533 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C18H36N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:20,12,13,18,16,15,14,11,10,9,8,7,5,6,3,1;22,21,19,17,4,2/E:(2,3);/CRV:2.3,3.3;1.3,3.3,4.3,6.1/rA:58OO1NNCCCCCCCC3C3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s7;s8;s9;s10;s3;s3;s11;s14;s15;s2s4;s16;s17;s18;s19;s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s1;s13;s14;s14;s4;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28213.inp" -scrdir="/scratch/" chk=000205533-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 000205533 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 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000461 0.000093 0.070382 0.022729 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.725368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.2111662359 292 672 292 87 87 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 C18H36N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:20,12,13,18,16,15,14,11,10,9,8,7,5,6,3,1;22,21,19,17,4,2/E:(2,3);/CRV:2.3,3.3;1.3,3.3,4.3,6.1/rA:58OO1NNCCCCCCCC3C3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s7;s8;s9;s10;s3;s3;s11;s14;s15;s2s4;s16;s17;s18;s19;s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s13;s1;s13;s14;s14;s4;s15;s15;s16;s16;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2736317 0.1197930 0.0872655 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= 20910 NPrTT= 102948 LenC2= 17133 LenP2D= 50570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.32D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 279 279 279 279 279 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -965.483729920532 -965.694746347882 -0.211016427349 -965.859732305163 -0.164985957281 -963.052062712550 2.807669592613 -965.738016494028 -2.685953781478 -966.077355169335 -0.339338675306 -966.087196875659 -0.009841706324 -966.089045596021 -0.001848720362 -966.091580611174 -0.002535015153 -966.092419164817 -0.000838553643 -966.092430750678 -0.000011585861 -966.092451499671 -0.000020748992 -966.092449602806 0.000001896865 -966.092452019019 -0.000002416214 -966.092451971199 0.000000047821 -966.092452164495 -0.000000193296 -966.092452197873 -0.000000033378 -966.092452199575 -0.000000001703 -966.092452199697 -0.000000000122 -966.092452199725 -0.000000000028 -966.092452200 20 9.610141171292e+02 -5.924561131618e+03 2.159243396053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855221. IVT= 278458 IEndB= 278458 NGot= 939524096 MDV= 24245608 LenX= 24245608 LenY= 24159903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927593548. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.84D+02 1.68D+01. AX will form 174 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.45D+02 3.38D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 174 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.10D-01 1.34D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 173 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 9.10D-05 1.05D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 70 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 6.56D-09 1.02D-05. 3 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.85D-13 5.33D-08. 1 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.86D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 769 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.771 -20.524 241.994 7.504 -0.676 172.759 442.998 -48.750 419.715 62.592 -20.923 334.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8979.400S 2017-11-15T23:51:28.000+01:00 -18.75265 -18.73121 -14.07084 -14.00778 -10.00215 -9.94967 -9.92816 -9.92475 -9.90650 -9.89513 -9.89502 -9.89069 -9.88898 -9.88572 -9.88303 -9.88137 -9.87986 -9.87864 -9.87829 -9.87663 -9.87651 -9.87562 -0.93728 -0.92147 -0.88429 -0.81707 -0.72984 -0.72909 -0.71730 -0.69872 -0.68060 -0.65321 -0.64075 -0.62535 -0.62019 -0.58795 -0.57027 -0.56031 -0.53521 -0.50780 -0.50382 -0.50316 -0.50042 -0.48990 -0.46755 -0.45728 -0.43320 -0.42937 -0.42240 -0.41868 -0.41214 -0.40450 -0.39836 -0.39731 -0.37702 -0.37595 -0.37223 -0.36296 -0.35976 -0.35708 -0.34828 -0.34690 -0.34246 -0.34018 -0.33086 -0.32658 -0.32502 -0.32432 -0.32203 -0.31624 -0.31032 -0.29916 -0.29238 -0.28770 -0.28526 -0.27611 -0.27362 -0.26872 -0.26671 -0.26466 -0.26299 -0.24859 -0.23573 -0.22333 -0.21305 -0.20240 -0.13545 -0.06682 -0.04113 0.02157 0.03991 0.06811 0.07696 0.08385 0.08850 0.09357 0.09624 0.10199 0.10465 0.10881 0.11202 0.12384 0.12683 0.12780 0.12978 0.13377 0.13679 0.14202 0.14509 0.14643 0.15210 0.15311 0.16017 0.16210 0.16371 0.16464 0.17076 0.17549 0.17716 0.18066 0.18249 0.18565 0.18675 0.18946 0.19518 0.19728 0.20149 0.20451 0.20721 0.21219 0.21442 0.21779 0.22310 0.22636 0.22916 0.23017 0.23787 0.24174 0.24523 0.24843 0.25380 0.25976 0.26157 0.26554 0.27521 0.28258 0.28506 0.28769 0.29806 0.30033 0.31032 0.31139 0.31529 0.31927 0.32288 0.32916 0.33077 0.33414 0.33972 0.34462 0.35060 0.35338 0.35630 0.36031 0.37073 0.38166 0.38538 0.38706 0.39160 0.40030 0.40366 0.40916 0.41382 0.42169 0.42638 0.43254 0.43620 0.44908 0.46259 0.46443 0.46788 0.46926 0.48364 0.48839 0.49217 0.49651 0.50141 0.51201 0.52346 0.52566 0.53268 0.54693 0.54771 0.55236 0.57163 0.57936 0.58686 0.59680 0.60655 0.62519 0.63766 0.67120 0.70244 0.72384 0.74068 0.74422 0.77181 0.80400 0.80894 0.82380 0.84127 0.85398 0.86380 0.87619 0.88699 0.88882 0.89660 0.90922 0.91613 0.92287 0.93299 0.94119 0.96717 0.97276 0.98610 0.99499 0.99918 1.00121 1.01214 1.01820 1.02191 1.03776 1.04943 1.07006 1.08056 1.08754 1.09153 1.10505 1.10976 1.13095 1.13740 1.14437 1.15202 1.15422 1.16210 1.16706 1.17326 1.18600 1.19190 1.19986 1.20124 1.20300 1.21808 1.23031 1.24888 1.26965 1.28540 1.31160 1.32098 1.33241 1.34628 1.36711 1.38229 1.40697 1.43392 1.45738 1.46925 1.55548 1.71627 1.74070 22.32465 22.46395 22.49599 22.51366 22.55737 22.56260 22.57303 22.59502 22.61882 22.63469 22.64781 22.66472 22.66564 22.67699 22.68091 22.68701 22.70355 22.71356 31.42365 31.49044 41.51797 41.57625 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 O N N 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 H H H H H H -0.461104 -0.329117 0.144762 -0.636534 -0.486717 0.006309 -0.462554 -0.416756 -0.391365 -0.394647 -0.382248 -0.656782 -0.517104 -0.375740 -0.372648 -0.350705 0.170732 -0.356143 0.370079 -0.697110 -0.785935 -0.675974 0.243508 0.298620 0.213818 0.238425 0.226959 0.173900 0.212445 0.195399 0.197884 0.189582 0.240411 0.189415 0.187015 0.392163 0.199813 0.238596 0.242821 0.336026 0.216789 0.200282 0.189022 0.305966 0.188929 0.185365 0.185098 0.187894 0.194263 0.194864 0.208575 0.214639 0.209599 0.231902 0.216784 0.257190 0.229983 0.223357 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 O O N N C C C C C C C C C C C C C C C C C C -0.125078 -0.329117 0.144762 0.061595 0.055411 0.220127 0.002830 -0.030411 0.001918 0.035346 -0.005818 -0.218374 -0.057494 0.013564 0.001646 0.022287 0.170732 0.032984 0.370079 -0.064297 -0.080060 -0.222634 0.00000 -2.73283582e-01 4.04627242e-01 -2.95722359e-01 2.80770962e+02 -2.05239226e+01 2.41994368e+02 7.50395175e+00 -6.76437417e-01 1.72759317e+02 -15.8171 -4.9629 -0.0005 0.0002 0.0008 2.9359 7.3934 10.3387 17.0419 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 -11.3428 9.7707 15.5699 24.2572 28.3322 37.2038 43.7842 49.4831 55.0127 78.0968 82.4148 86.7382 94.5841 98.7083 105.7242 132.8903 135.9044 139.9463 143.0197 154.2099 166.4597 180.4189 213.1932 216.6834 225.2329 250.5091 273.9164 283.7437 300.4098 331.6635 356.3613 368.1225 406.2634 431.3772 441.4885 452.6775 459.3432 478.0240 503.3179 517.0727 523.5111 551.9723 568.1506 643.1328 648.1689 675.3593 690.8541 709.9435 718.7636 726.8780 732.8680 748.7001 751.5034 779.9837 780.9590 805.8352 844.9360 876.1833 883.0486 889.5488 921.4376 933.4531 939.1320 943.6890 959.9169 974.9738 997.6933 1002.7130 1010.0341 1015.7717 1027.3681 1051.5832 1052.1426 1060.5156 1074.5937 1077.2711 1080.3140 1083.9729 1090.9708 1103.2918 1107.1450 1120.1614 1131.0332 1167.2854 1184.3689 1208.0924 1220.4461 1228.4912 1229.3899 1247.0440 1255.6452 1262.2049 1276.3697 1279.9654 1285.7015 1292.1531 1294.6961 1309.0898 1319.4209 1323.0835 1333.0229 1338.0869 1350.4795 1350.7798 1353.5087 1363.9829 1370.4221 1382.7397 1386.8517 1392.9134 1398.6965 1429.5404 1439.4481 1448.4042 1453.2677 1459.2516 1459.9044 1460.5445 1464.8972 1467.2047 1471.2008 1473.9138 1475.4538 1476.1649 1480.2129 1484.3326 1486.4312 1489.5760 1542.0210 1557.4387 1638.5296 1658.8294 2935.9684 2942.7488 2945.8672 2948.2593 2949.3620 2954.6067 2959.9339 2966.8470 2969.0264 2970.2440 2981.4597 2982.8343 2987.3001 2994.4346 2997.9569 3002.5836 3013.3068 3019.8162 3020.4317 3032.2553 3042.0007 3044.7357 3063.0797 3064.2147 3066.4046 3069.3745 3093.3893 3094.7559 3101.4963 3103.4239 3145.6162 3195.6430 3233.1281 3289.7826 3565.7809 3598.8502 2.1087 4.2722 2.6050 4.3930 3.8188 3.7172 3.5393 4.0178 3.7530 4.4240 4.8643 1.8220 2.6202 4.5122 3.1754 3.2695 2.0285 3.9962 2.0729 1.0570 3.4684 2.8379 1.8428 1.4625 1.1334 3.1189 3.5768 2.6469 2.9918 3.4950 2.8339 2.5370 2.2036 1.7307 2.4559 2.3799 2.4834 1.8834 2.2146 2.5722 1.7838 3.6207 1.1285 1.5033 1.2751 1.5971 1.4764 1.3847 1.0619 1.1115 2.2991 1.3284 2.8169 1.7122 2.1711 1.6919 1.8383 1.6193 2.6581 2.0566 1.5760 1.1785 1.5538 1.8317 1.3190 1.7037 2.8412 1.3880 3.4220 1.3153 2.3928 2.1940 1.7795 1.5684 2.0578 1.8854 2.1455 2.1038 1.7099 1.6129 2.3139 2.2583 1.7451 1.2829 1.7583 1.3319 1.3440 2.5637 1.3222 1.2566 1.2693 1.2689 1.2020 1.0470 1.1960 1.0882 1.2166 1.2058 1.2982 1.3311 1.4632 2.1158 1.5704 1.3855 1.6734 1.5100 1.4839 1.5931 1.2196 2.0059 1.5237 1.2797 1.0977 1.0482 1.0908 1.1127 1.0796 1.0721 1.0738 1.0791 1.0770 1.0828 1.0732 1.0458 1.0829 1.2704 1.0864 1.0984 3.2489 4.0825 1.5677 2.9586 1.0653 1.0830 1.0587 1.0593 1.0590 1.0615 1.0600 1.0585 1.0606 1.0370 1.0955 1.0375 1.0970 1.0847 1.0869 1.0926 1.0949 1.0680 1.0955 1.1039 1.1037 1.0746 1.0990 1.0954 1.1007 1.0992 1.1050 1.0633 1.1006 1.0515 1.0543 1.1139 1.1187 1.1211 1.0660 1.0831 0.0002 0.0002 0.0004 0.0015 0.0018 0.0030 0.0040 0.0058 0.0067 0.0159 0.0195 0.0081 0.0138 0.0259 0.0209 0.0340 0.0221 0.0461 0.0250 0.0148 0.0566 0.0544 0.0493 0.0405 0.0339 0.1153 0.1581 0.1256 0.1591 0.2265 0.2120 0.2026 0.2143 0.1897 0.2820 0.2873 0.3087 0.2536 0.3305 0.4052 0.2880 0.6499 0.2146 0.3663 0.3156 0.4292 0.4152 0.4112 0.3232 0.3460 0.7275 0.4387 0.9373 0.6137 0.7802 0.6473 0.7732 0.7324 1.2212 0.9588 0.7884 0.6050 0.8074 0.9611 0.7161 0.9542 1.6662 0.8222 2.0569 0.7996 1.4880 1.4295 1.1607 1.0393 1.4000 1.2891 1.4753 1.4565 1.1991 1.1567 1.6711 1.6696 1.3153 1.0299 1.4532 1.1453 1.1795 2.2796 1.1774 1.1514 1.1791 1.1910 1.1538 1.0107 1.1648 1.0705 1.2015 1.2175 1.3316 1.3729 1.5319 2.2320 1.6874 1.4894 1.8062 1.6552 1.6419 1.7946 1.3821 2.2931 1.7563 1.5409 1.3401 1.2956 1.3573 1.3960 1.3557 1.3474 1.3577 1.3686 1.3734 1.3859 1.3766 1.3427 1.3979 1.6492 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