Gaussian 09 GINC-KIMIK2024 CBGUSER 000066426 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:13,18,15,20,12,9,11,10,8,17,16,19,6,5,14,4,7,3,2,1/CRV:2.3,4.3,10.3,11.3,12.3,15.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s2s17;s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2059.inp" -scrdir="/scratch/" chk=000066426.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066426 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 20 7 40 19 44 4 7 8 13 5 9 21 6 12 22 10 14 23 11 24 10 25 26 11 27 28 29 30 31 32 15 33 34 35 36 37 16 17 16 38 39 18 19 41 20 42 20 43 1.4144 0.9723 1.3615 0.9727 1.5419 1.5406 1.5336 1.5502 1.5285 1.526 1.1031 1.559 1.5298 1.0976 1.5525 1.5263 1.1012 1.5413 1.0974 1.5408 1.098 1.0966 1.5397 1.0947 1.0956 1.0967 1.0961 1.0958 1.0958 1.5257 1.0957 1.0977 1.0964 1.0931 1.0944 1.4123 1.4061 1.5093 1.0976 1.0968 1.4061 1.3965 1.0862 1.3917 1.0876 1.3888 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 19 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 12 5 5 5 10 10 14 1 1 1 3 3 11 3 3 3 10 10 25 4 4 4 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 5 5 5 15 15 33 3 3 3 35 35 36 6 6 16 12 12 12 16 16 38 14 14 15 14 14 19 16 16 20 2 2 17 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 44 7 8 13 8 13 13 5 9 21 9 21 21 6 12 22 12 22 22 10 14 23 14 23 23 3 11 24 11 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 17 17 16 38 39 38 39 39 15 18 18 19 41 41 20 42 42 17 20 20 19 43 43 107.4663 109.014 99.2954 108.1233 114.794 114.8724 110.3346 109.2688 112.1797 103.4573 108.5616 119.3413 106.8253 105.9794 108.6564 112.5932 109.5238 108.9656 109.605 107.4635 111.2147 111.2486 107.5471 115.0825 106.2319 104.9145 113.059 111.7757 107.9165 103.9912 110.5652 109.4974 111.8471 109.8948 110.7202 108.3057 109.6393 106.2503 104.0007 112.0166 111.5438 111.2561 110.4379 107.6203 113.5759 109.7652 110.235 109.9635 106.8858 106.1179 106.2308 112.1223 110.0138 110.801 110.8447 106.8836 109.8272 111.2738 110.0559 108.8032 109.9146 106.914 110.5749 112.7767 112.4866 106.7088 107.0373 106.9035 120.5106 121.1638 118.1904 114.0273 108.9795 108.6034 107.8098 109.794 107.4242 122.3482 119.8813 117.7283 121.293 120.4084 118.2966 120.8393 120.1322 119.0283 119.9335 119.9648 120.1013 119.6497 119.7995 120.55 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D151 D152 D153 D154 D155 D156 D157 D158 40 40 40 44 44 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 10 10 23 23 1 1 1 3 3 3 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 6 6 17 17 6 6 16 16 12 12 38 38 39 39 14 14 15 15 14 14 41 41 16 16 42 42 2 2 17 17 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 19 19 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 11 24 17 20 5 9 21 5 9 21 5 9 21 1 11 24 1 11 24 1 11 24 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 6 12 22 6 12 22 6 12 22 11 27 28 11 27 28 11 27 28 10 14 23 10 14 23 10 14 23 15 33 34 15 33 34 15 33 34 8 29 30 8 29 30 8 29 30 16 17 16 17 16 17 9 31 32 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 16 38 39 16 38 39 16 38 39 15 18 15 18 19 41 19 41 14 18 14 18 14 18 20 42 20 42 2 20 2 20 19 43 19 43 18 43 18 43 174.5371 57.5999 -62.8566 -0.2575 179.978 177.4644 47.5488 -64.7197 -62.4022 167.6821 55.4136 59.852 -70.0636 177.6679 -163.2704 -41.8319 75.611 81.6861 -156.8755 -39.4326 -42.3506 79.0879 -163.4693 55.7294 -64.5992 178.3316 165.5496 45.221 -71.8483 -69.8516 169.8198 52.7506 179.7768 -60.8377 60.1669 68.6186 -171.9959 -50.9913 -58.5907 60.7948 -178.2006 61.4839 -177.7166 -58.2166 -177.3536 -56.5541 62.9459 -57.3594 63.4401 -177.0598 -34.8044 -155.0595 84.2312 -160.2412 79.5037 -41.2056 79.3369 -40.9182 -161.6275 -53.7341 176.5597 62.1924 -176.7451 53.5487 -60.8185 65.9157 -63.7905 -178.1578 174.2105 53.6751 -64.6523 -65.1673 174.2973 55.9698 53.5214 -67.014 174.6586 50.3376 -73.2111 170.2467 177.9942 54.4455 -62.0967 -66.3959 170.0554 53.5132 -23.5853 160.7179 -151.2248 33.0784 92.412 -83.2847 143.7384 22.5672 -96.231 21.4483 -99.7229 141.4789 -96.7326 142.0962 23.298 -51.8536 71.5867 -173.6458 69.3985 -167.1612 -52.3937 -175.0696 -51.6293 63.1382 8.1276 130.1435 -111.3617 128.8947 -109.0895 9.4053 -111.6606 10.3553 128.8501 45.0244 -75.4697 167.7941 167.0433 46.5493 -70.187 -76.1977 163.3083 46.572 4.0525 -178.3654 179.8749 -2.543 177.9309 -1.5387 2.1371 -177.3326 -14.7214 167.647 106.4247 -71.2069 -136.8389 45.5295 1.5088 -178.6413 179.2012 -0.9489 179.5935 -0.6423 -0.9259 178.8383 0.0287 179.7224 -179.8228 -0.1291 179.295 -0.3963 -0.4691 179.8396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12794 LenP2D= 41603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.84D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00270 0.00299 0.00504 0.00623 0.00827 0.00899 0.01071 0.01183 0.01532 0.01562 0.01693 0.02074 0.02080 0.02100 0.02184 0.02186 0.02202 0.02218 0.02277 0.02540 0.03032 0.03376 0.03542 0.03710 0.03936 0.04133 0.04423 0.04503 0.04575 0.04670 0.04878 0.04931 0.05044 0.05184 0.05245 0.05337 0.05384 0.05544 0.05606 0.05684 0.05706 0.05882 0.05987 0.06191 0.06997 0.07140 0.07252 0.07441 0.07945 0.07964 0.08171 0.08324 0.08547 0.09509 0.10082 0.11076 0.11549 0.11922 0.13258 0.13816 0.15282 0.15482 0.15998 0.16000 0.16007 0.16022 0.16062 0.16184 0.16596 0.17454 0.18462 0.18921 0.19698 0.20880 0.22237 0.22616 0.22722 0.24514 0.24631 0.24892 0.26338 0.26744 0.27117 0.27613 0.28034 0.28172 0.28662 0.29012 0.29182 0.29301 0.29489 0.29870 0.30926 0.33440 0.33564 0.33915 0.33926 0.33943 0.33974 0.33999 0.34040 0.34073 0.34082 0.34111 0.34136 0.34158 0.34189 0.34214 0.34244 0.34424 0.34570 0.34876 0.35128 0.35260 0.35573 0.39627 0.40948 0.41379 0.44588 0.46114 0.46611 0.47592 0.50248 0.52862 0.54351 RFO step: Lambda=-2.85209029D-07. 1 2 3 0.00181445 0.00000405 0.00000000 0.00000383 0.00000040 0.00000040 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 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1.87276 1.87820 2.11185 2.10051 2.06992 1.97387 1.89630 1.92681 1.90063 1.91187 1.84997 2.13320 2.07735 2.07254 2.11663 2.08986 2.07669 2.13501 2.07298 2.07519 2.14058 2.04095 2.10165 2.06581 2.13047 2.08690 -3.12838 1.10029 -1.04396 -0.00863 3.13586 3.10335 0.80935 -1.15581 -1.07144 2.91775 0.95259 1.07940 -1.21459 3.10343 -2.89868 -0.74406 1.29221 1.36708 -2.76148 -0.72522 -0.81911 1.33551 -2.91141 0.96950 -1.13046 3.10785 2.89413 0.79417 -1.25071 -1.21334 2.96989 0.92501 2.99680 -1.19079 0.92344 1.07880 -3.10879 -0.99456 -1.15566 0.93993 3.05416 1.05844 -3.09818 -1.00491 -3.07918 -0.95261 1.14065 -0.96460 1.16196 -3.02796 -0.56053 -2.67660 1.52252 -2.77319 1.39392 -0.69014 1.39870 -0.71737 -2.80143 -0.95745 3.06769 1.05090 -3.12988 0.89525 -1.12153 1.10688 -1.15117 3.11523 3.02759 0.91137 -1.14096 -1.13994 3.02703 0.97469 0.92069 -1.19552 3.03533 0.91217 -1.23766 3.01575 -3.13693 0.99643 -1.03335 -1.08839 3.04496 1.01519 -0.36923 2.81897 -2.60446 0.58374 1.63482 -1.46017 2.53419 0.45193 -1.61764 0.41629 -1.66596 2.54765 -1.60742 2.59352 0.52394 -0.92153 1.21687 -3.04596 1.17820 -2.96658 -0.94623 -3.06684 -0.92844 1.09192 0.08913 2.14345 -2.03994 2.20203 -2.02683 0.07296 -1.99134 0.06299 2.16278 0.81411 -1.29832 2.96314 2.93890 0.82647 -1.19526 -1.29015 2.88060 0.85887 0.06043 -3.09622 -3.12697 -0.00044 3.09881 -0.04023 0.00272 -3.13632 -0.28271 2.87389 1.82727 -1.29931 -2.43998 0.71663 -0.00155 3.13781 3.12552 -0.01831 3.14151 -0.00307 -0.00261 3.13599 0.00124 3.13931 -3.13811 -0.00005 3.13982 0.00167 0.00106 -3.13709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000019 0.009292 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.961024e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 20 7 40 19 44 4 7 8 13 5 9 21 6 12 22 10 14 23 11 24 10 25 26 11 27 28 29 30 31 32 15 33 34 35 36 37 16 17 16 38 39 18 19 41 20 42 20 43 1.4702 0.9896 1.4105 0.9893 1.5624 1.5506 1.5462 1.552 1.5383 1.5535 1.1159 1.5625 1.5435 1.1113 1.558 1.5387 1.1162 1.5649 1.1141 1.5532 1.1112 1.1069 1.5698 1.1044 1.1065 1.1073 1.1068 1.1058 1.1056 1.5418 1.1067 1.1098 1.1031 1.1034 1.1043 1.4261 1.42 1.527 1.1107 1.1074 1.4187 1.4116 1.0973 1.4064 1.0974 1.4112 1.0937 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 19 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 12 5 5 5 10 10 14 1 1 1 3 3 11 3 3 3 10 10 25 4 4 4 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 5 5 5 15 15 33 3 3 3 35 35 36 6 6 16 12 12 12 16 16 38 14 14 15 14 14 19 16 16 20 2 2 17 18 18 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 44 7 8 13 8 13 13 5 9 21 9 21 21 6 12 22 12 22 22 10 14 23 14 23 23 3 11 24 11 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 17 17 16 38 39 38 39 39 15 18 18 19 41 41 20 42 42 17 20 20 19 43 43 108.9536 110.5622 99.3092 108.4039 113.569 115.3702 109.3643 110.4955 112.3124 104.2183 106.308 120.0139 106.3901 106.7702 108.2878 113.7307 108.9406 109.3904 108.8445 107.555 111.7921 111.6425 105.5275 114.2438 106.2503 106.706 110.9517 114.1377 109.1519 104.4889 108.4333 109.4762 111.5435 108.9439 110.5398 108.9703 109.8331 106.8804 103.9651 111.8712 110.8405 112.148 111.0305 107.0589 112.8317 109.2275 109.9904 110.398 107.8935 106.2864 105.7301 108.6708 111.8037 111.0609 112.0007 107.5686 110.1141 110.4737 109.2196 109.646 110.2237 107.1168 109.191 112.02 112.1576 108.3809 107.3101 107.6046 120.9951 120.3555 118.5966 113.1098 108.659 110.3894 108.8805 109.5454 105.9934 122.227 119.0323 118.7348 121.2629 119.7379 118.999 122.3179 118.768 118.9139 122.6379 116.9322 120.4297 118.3603 122.0787 119.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D150 D151 D152 D153 D154 D155 D156 D157 40 40 40 44 44 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 10 10 23 23 1 1 1 3 3 3 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 6 6 17 17 6 6 16 16 12 12 38 38 39 39 14 14 15 15 14 14 41 41 16 16 42 42 2 2 17 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 19 19 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 11 24 17 20 5 9 21 5 9 21 5 9 21 1 11 24 1 11 24 1 11 24 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 6 12 22 6 12 22 6 12 22 11 27 28 11 27 28 11 27 28 10 14 23 10 14 23 10 14 23 15 33 34 15 33 34 15 33 34 8 29 30 8 29 30 8 29 30 16 17 16 17 16 17 9 31 32 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 16 38 39 16 38 39 16 38 39 15 18 15 18 19 41 19 41 14 18 14 18 14 18 20 42 20 42 2 20 2 20 19 43 19 43 18 43 18 -179.697 62.5828 -60.2641 -0.4856 179.6741 177.7833 46.3489 -66.2489 -61.411 167.1546 54.5568 61.8013 -69.633 177.7691 -166.1074 -42.6572 74.0301 78.3104 -158.2395 -41.5521 -46.9575 76.4926 -166.82 55.5647 -64.7674 178.0745 165.8355 45.5034 -71.6546 -69.4829 170.1849 53.0269 171.6706 -68.2681 52.8603 61.7702 -178.1685 -57.0402 -66.2704 53.7909 174.9192 60.636 -177.5447 -57.5977 -176.4297 -54.6104 65.3366 -55.2823 66.537 -173.5159 -32.0547 -153.2821 87.3088 -158.8298 79.9428 -39.4664 80.2107 -41.0167 -160.4259 -54.8151 175.8093 60.2642 -179.2626 51.3617 -64.1834 63.4797 -65.8959 178.559 173.5068 52.2468 -65.3257 -65.2875 173.4525 55.88 52.779 -68.4809 173.9466 52.2162 -70.9691 172.7402 -179.7833 57.0313 -59.2593 -62.4189 174.3958 58.1051 -21.2587 161.4197 -149.3354 33.3431 93.5621 -83.7595 145.2814 25.9897 -92.5877 23.915 -95.3767 146.0459 -92.0484 148.6599 30.0825 -52.7853 69.7472 -174.5013 67.5314 -169.9362 -54.1847 -175.6996 -53.1671 62.5843 5.0329 122.7337 -116.9716 126.0751 -116.2241 4.0706 -114.201 3.4997 123.7945 46.5593 -74.4682 169.698 168.3124 47.2849 -68.549 -74.006 164.9665 49.1326 3.4963 -177.3974 -179.136 -0.0297 177.5423 -2.3131 0.1572 -179.6982 -16.1331 164.7581 104.7689 -74.3399 -139.7373 41.1539 -0.0819 179.7929 179.0559 -1.0694 179.9892 -0.1759 -0.1544 179.6805 0.0659 179.8659 -179.8087 -0.0087 179.9066 0.1014 0.0625 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:13,18,15,20,12,9,11,10,8,17,16,19,6,5,14,4,7,3,2,1/CRV:2.3,4.3,10.3,11.3,12.3,15.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s2s17;s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.865423 0.000000 2.465970 7.624683 0.000000 3.646179 7.429808 1.541882 0.000000 4.944686 6.190808 2.548172 1.528512 0.000000 5.421235 4.942079 3.002516 2.508254 1.558985 0.000000 1.414409 9.065732 1.540611 2.349099 3.771066 4.347149 0.000000 3.257534 6.697348 1.533615 2.490078 2.992557 2.588029 2.590938 0.000000 3.643349 8.799138 2.408608 1.526046 2.636502 3.946847 2.464336 3.766976 0.000000 4.686213 5.191745 2.546508 2.919425 2.567573 1.552522 3.931937 1.540796 4.376167 0.000000 2.448198 9.765940 2.428442 2.415867 3.842335 4.877351 1.541311 3.813788 1.539701 4.880340 0.000000 6.171429 6.489613 3.917149 2.544237 1.529754 2.514110 4.884657 4.403939 3.145769 3.901575 4.595747 0.000000 2.818661 7.811782 1.550228 2.604873 3.106534 3.701088 2.537039 2.514817 3.040844 3.098696 3.088498 4.509528 0.000000 6.866999 3.680505 4.428771 3.872870 2.546486 1.526263 5.835233 3.966824 5.170801 2.597849 6.267120 2.911959 4.834505 0.000000 7.411147 5.668678 5.043866 3.875824 2.500217 2.996452 6.208267 5.329190 4.527265 4.429816 5.992763 1.525675 5.358441 2.560047 0.000000 7.690248 4.160931 5.226934 4.359585 2.870144 2.552043 6.572304 5.091803 5.378756 3.856864 6.697053 2.545766 5.527477 1.412329 1.509315 0.000000 7.650020 2.387742 5.323882 5.045099 3.847814 2.554974 6.752426 4.521383 6.431502 3.011601 7.394718 4.310659 5.659193 1.406138 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3.942344 4.829986 5.104877 1.777869 0.000000 4.921897 5.199544 2.897759 3.445596 2.910688 2.188520 4.391471 2.199442 4.774826 1.107308 5.287837 4.297267 2.876269 2.826669 4.593048 3.970630 3.117299 4.994737 4.362309 5.180301 3.958324 2.730940 3.076769 4.784241 3.101740 2.494708 5.602908 4.882377 0.000000 5.380273 4.744985 3.500036 3.912898 3.537311 2.197993 4.753780 2.166529 5.435978 1.106782 5.863416 4.725445 4.126430 2.855456 5.114721 4.265014 2.749200 5.217859 4.096871 5.178724 3.925722 3.871872 2.471603 4.734698 2.449692 2.516184 6.084952 5.853779 1.771576 0.000000 2.592646 10.506059 2.994647 3.241195 4.516551 5.623062 2.186262 4.473646 2.221415 5.519044 1.105819 5.341324 3.056244 6.968114 6.633014 7.372111 8.078987 8.748950 9.345959 9.657711 3.819479 4.513851 5.874744 3.053875 4.827564 4.834836 2.953862 2.365078 5.674611 6.493061 0.000000 3.101262 10.698896 3.383843 3.207703 4.675554 5.664167 2.226306 4.632493 2.233116 5.766120 1.105569 5.248997 4.157174 7.089228 6.731806 7.504222 8.226821 8.914459 9.524471 9.843965 3.248265 5.073531 5.571180 2.408200 4.570283 5.174716 2.401404 2.994029 6.238030 6.617896 1.784145 0.000000 6.322688 7.632039 4.243839 2.787658 2.191372 3.504643 4.994372 5.049975 2.815999 4.759958 4.381135 1.106681 4.694824 3.984456 2.179273 3.498862 5.403669 4.695204 6.235662 5.952581 3.161297 2.554474 3.716364 5.287724 5.286401 6.070509 2.567800 2.735476 5.051225 5.648614 4.944634 4.876579 0.000000 6.538899 6.687333 4.314526 2.870457 2.177576 2.725956 5.127769 4.619722 3.564624 4.183120 4.934551 1.109794 5.188889 3.167889 2.189016 2.936927 4.476928 4.154362 5.350826 5.231430 2.678621 3.076451 2.471570 5.087844 4.564951 5.718420 3.289247 3.944083 4.783062 4.811307 5.759343 5.322499 1.783072 0.000000 2.473727 8.483671 2.179718 3.540752 4.159187 4.535890 2.771758 2.828541 3.951472 3.620743 3.576216 5.611939 1.103125 5.695824 6.446065 6.515286 6.347854 7.736762 7.599041 8.234107 4.326595 3.788548 5.176041 3.707784 3.772003 2.577562 5.047970 3.926206 3.294302 4.450702 3.403633 4.592238 5.789419 6.209391 0.000000 3.878628 7.126127 2.215894 2.953400 2.901070 3.337393 3.511014 2.771115 3.646710 2.771733 4.010868 4.311682 1.103356 4.230532 4.872525 4.896604 4.982638 6.058763 6.131034 6.613812 3.914449 2.244427 4.232883 4.351392 3.829493 3.001272 4.671008 3.412420 2.195273 3.764213 4.034520 5.099535 4.602560 5.074622 1.789381 0.000000 3.089272 8.751048 2.218331 2.837789 3.433525 4.393982 2.778790 3.520538 2.715755 4.085833 2.740692 4.614920 1.104299 5.501103 5.507392 5.963228 6.476978 7.230477 7.656457 8.001639 3.856682 2.932009 5.064641 3.842011 4.363810 3.793765 3.794141 2.334491 3.826959 5.133313 2.429219 3.833203 4.508578 5.352649 1.777999 1.781542 0.000000 7.624111 6.197815 5.290299 4.239982 2.878593 3.623754 6.492790 5.742229 4.706344 4.845141 6.190802 2.169495 5.273758 3.195755 1.110741 2.159443 4.407690 2.922900 4.820225 4.226185 4.814572 2.587923 4.269799 6.928085 6.243374 6.628178 4.825658 4.306884 4.744007 5.607290 6.566569 6.927126 2.419741 3.083958 6.320172 4.665046 5.244005 0.000000 8.426587 6.201892 6.053629 4.754957 3.490333 3.951321 7.125710 6.341692 5.285382 5.444819 6.817123 2.189341 6.434720 3.395743 1.107405 2.165538 4.554767 2.708437 4.828977 4.081930 4.946656 3.739333 4.166342 7.308930 6.558246 7.348923 5.085497 5.177242 5.654816 6.023988 7.405848 7.350414 2.580908 2.467651 7.500445 5.959843 6.485470 1.771415 0.000000 0.989626 10.860242 3.344874 4.380543 5.781793 6.269898 2.021404 4.107228 4.196577 5.592534 2.756292 6.942082 3.753268 7.764929 8.257265 8.591564 8.546726 9.973132 9.934401 10.595344 4.552023 5.959724 6.337488 2.379038 4.206694 3.957319 4.927918 4.736722 5.887609 6.243831 2.742232 2.974442 6.901533 7.130271 3.405034 4.828398 3.855057 8.392735 9.120153 0.000000 7.315939 2.713925 5.188295 5.189860 4.245962 2.767762 6.568512 4.096211 6.697696 2.655269 7.458317 4.975636 5.622308 2.183176 4.763743 3.444976 1.097302 3.891478 2.167631 3.435697 5.220493 4.482048 3.095079 6.571958 4.341396 4.514179 7.202212 6.964647 2.847905 2.043276 8.089167 8.224359 6.038142 5.053593 6.091983 4.961200 6.512805 5.299490 5.510784 8.201076 0.000000 9.856416 4.564719 7.377859 6.426031 4.921911 4.749271 8.716155 7.283054 7.267008 5.973547 8.709332 4.194105 7.532910 3.441369 2.707403 2.171503 3.891671 1.097372 3.413034 2.162105 6.686362 4.896240 5.165577 8.939423 7.624150 8.119793 7.307174 7.080045 5.932991 6.262050 9.231195 9.398140 4.845696 4.517265 8.473926 6.756219 7.784538 2.921214 2.514447 10.680751 4.988838 0.000000 10.787655 2.607682 8.353451 7.744109 6.270272 5.494498 9.805876 7.812719 8.895229 6.300525 10.160066 6.001750 8.503536 3.956881 4.727803 3.472368 3.436343 2.192719 2.170369 1.093688 7.918887 6.252416 5.883606 9.950384 8.133421 8.446251 9.102122 8.819713 6.190778 6.180533 10.712808 10.914521 6.881249 6.195882 9.253783 7.613295 9.017231 5.022127 4.802292 11.680578 4.329204 2.518071 0.000000 9.581424 0.989257 7.496997 7.472607 6.374298 4.990738 8.900387 6.390429 8.944678 4.954300 9.777597 6.850191 7.770836 3.945515 6.223854 4.707519 2.532956 4.403382 1.987053 3.243118 7.509085 6.481255 5.275608 8.904535 6.623069 6.667293 9.405280 9.119839 4.916354 4.268908 10.372365 10.556351 7.918199 6.918109 8.178901 6.976303 8.637247 6.680721 6.756322 10.481403 2.345300 5.363541 3.578181 0.000000 0.7901822 0.1836049 0.1568357 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= 238 239 240 240 240 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12755 LenP2D= 41327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.24D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.182451781817 -849.305216273625 -0.122764491808 -849.602561775673 -0.297345502048 -849.609752641571 -0.007190865898 -849.616463734061 -0.006711092491 -849.617417363261 -0.000953629199 -849.617461806814 -0.000044443554 -849.617467742134 -0.000005935320 -849.618091028587 -0.000623286453 -849.618091729785 -0.000000701198 -849.618091631902 0.000000097883 -849.618092214652 -0.000000582751 -849.618092223757 -0.000000009105 -849.618092224418 -0.000000000661 -849.618092224627 -0.000000000209 -849.618092224602 0.000000000025 -849.618092225 16 8.463626910858e+02 -5.223910058274e+03 1.905202511982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02115928e+00 -3.14830381e-01 -5.88400130e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007996921 0.027590342 0.019521916 -0.031150897 0.013787630 0.002441888 -0.000265833 0.012253738 -0.001992016 -0.007248964 -0.001904084 0.007802353 0.000394078 -0.000095096 -0.011839436 0.002498892 0.002055070 0.007037781 -0.009409396 -0.011862424 0.002294576 -0.001811899 0.000469023 -0.000225591 0.000498896 -0.011058834 0.000529518 -0.002234259 -0.000450528 0.000259709 0.004986083 -0.009918416 -0.007375776 -0.001184205 -0.000083027 0.002962161 0.001611471 -0.002333843 -0.001740740 0.002969589 0.002024444 -0.001908921 0.000999994 -0.002236500 -0.002270528 0.002477885 -0.007397831 0.002669773 0.008629396 -0.001577753 -0.000287080 0.002884790 0.002067545 -0.001783359 0.017285055 -0.009181399 -0.001579167 -0.017912984 -0.009384896 0.005163502 -0.000626893 0.004509979 -0.007046627 -0.000498300 0.001566523 0.007763749 0.004950962 -0.002568770 -0.008522107 -0.006613766 -0.000702910 -0.011675898 0.002369010 -0.001397216 -0.008359502 0.002001802 0.005880184 0.002728395 -0.001621809 -0.006495113 -0.001963910 -0.002778727 -0.002768133 0.005985265 -0.001869048 0.000139256 0.006807008 -0.005455248 0.004602929 -0.003275501 0.003281945 0.004144729 0.005580675 0.005043812 -0.003738712 -0.004647703 0.005492553 -0.004476509 0.001763631 0.000539083 0.001133361 -0.007653127 0.003990070 0.003781940 -0.001561809 -0.007306474 -0.000977378 0.000558413 0.004356200 -0.004721852 0.002176524 0.001036681 -0.004670617 0.006946228 -0.005135747 -0.005843954 -0.000205243 0.016204412 0.000793992 -0.002242379 0.004644884 0.007504491 -0.001204161 -0.001009425 -0.005861425 0.000830670 -0.006120571 0.002224625 0.000699103 0.003109978 0.015177417 -0.003162260 0.031150897 0.006934101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.631564577054 -849.631596513170 -0.000031936116 -849.631596070747 0.000000442423 -849.631596855546 -0.000000784799 -849.631596869833 -0.000000014287 -849.631596874576 -0.000000004743 -849.631596874858 -0.000000000281 -849.631596874872 -0.000000000014 -849.631596874875 -0.000000000003 -849.631596875 9 8.452104025936e+02 -5.188640254017e+03 1.888308231106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13234 0.85943 0.94468 0.91567 0.99558 1.20034 1.24313 0.22784 0.46346 0.46645 1.13231 0.85944 0.94839 0.90014 1.15841 0.98629 1.30776 0.40712 0.21416 0.52462 1.17436 0.81389 0.72187 0.50652 0.85423 0.86532 0.85598 -0.06472 -0.03709 -0.09394 1.17434 0.81392 0.71600 0.62152 0.87065 0.85256 0.89155 0.03957 0.04330 0.13036 1.17430 0.81398 0.71819 0.59975 0.86476 0.85995 0.89879 0.04325 0.00893 0.12611 1.17431 0.81394 0.71900 0.60527 0.85616 0.86814 0.89657 0.01449 0.08445 0.13304 1.17449 0.81391 0.73708 0.60393 0.82817 0.80427 0.89256 0.08046 0.06263 0.19617 1.17430 0.81410 0.72023 0.66445 0.85732 0.89907 0.90066 0.10115 0.18227 0.20746 1.17429 0.81418 0.72014 0.65182 0.84095 0.89416 0.91918 0.10209 0.17486 0.26640 1.17429 0.81414 0.71999 0.64746 0.86875 0.87324 0.91394 0.10753 0.13717 0.22601 1.17431 0.81417 0.72128 0.63377 0.88029 0.84990 0.92123 0.16495 0.09594 0.20187 1.17427 0.81415 0.71837 0.66870 0.87446 0.88834 0.90184 0.09854 0.15983 0.20709 1.17421 0.81425 0.72031 0.73055 0.92646 0.92973 0.86057 0.23571 0.27489 0.15230 1.17440 0.81374 0.74992 0.47199 0.89948 0.90862 0.76750 -0.08076 -0.16197 0.16161 1.17425 0.81414 0.72060 0.66577 0.87815 0.88704 0.91143 0.14574 0.17644 0.21033 1.17435 0.81385 0.74759 0.44382 0.91001 0.89294 0.78990 -0.14303 -0.10239 0.19146 1.17427 0.81401 0.73770 0.57933 0.90141 0.92712 0.82274 0.05858 0.25048 0.29637 1.17438 0.81400 0.75049 0.55267 0.91931 0.92707 0.76953 0.03412 0.18156 0.25460 1.17446 0.81395 0.77204 0.32844 0.87890 0.83254 0.81662 -0.00976 -0.06900 0.18994 1.17433 0.81410 0.74682 0.56002 0.94072 0.89601 0.79680 0.16109 0.05799 0.24451 0.51591 0.26840 0.51653 0.24194 0.51157 0.28355 0.51827 0.28034 0.51373 0.29520 0.51361 0.25928 0.51677 0.27287 0.51547 0.25308 0.51427 0.25940 0.51788 0.29507 0.51136 0.26136 0.51577 0.28503 0.51636 0.26399 0.51396 0.27120 0.50809 0.23624 0.51428 0.26958 0.51388 0.26356 0.51193 0.26824 0.51382 0.26301 0.49030 0.17304 0.51588 0.27166 0.51699 0.25102 0.51194 0.23829 0.48599 0.16429 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.448911 -0.438651 0.403578 -0.153755 -0.107998 -0.165366 -0.193685 -0.521016 -0.558063 -0.482516 -0.457699 -0.505586 -0.818989 0.295472 -0.583887 0.281500 -0.562007 -0.377739 0.271868 -0.392379 0.215689 0.241523 0.204874 0.201394 0.191070 0.227112 0.210361 0.231447 0.226328 0.187047 0.227287 0.199202 0.219653 0.214842 0.255677 0.216140 0.222562 0.219834 0.223174 0.336666 0.212465 0.231991 0.249771 0.349720 0.00000 1.06057707e+00 -2.83608035e-01 -5.82459059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6957 -0.7209 -1.4805 3.1588 -125.4415 -113.4088 -121.8690 -3.6975 -5.5402 -4.2403 -5.2017 6.8310 -1.6293 -3.6975 -5.5402 -4.2403 120.6279 21.3068 -4.9854 -53.9757 -30.0178 -29.1691 1.2542 -0.0799 -6.2284 2.6261 -6777.5724 -1532.3433 -408.7043 210.4291 -197.7633 -108.2785 -12.8856 -14.9131 5.3594 -1391.6895 -1262.5104 -340.0197 -79.5699 6.3061 -4.1354 0 -849.6315969 4.925E-9 4.859E-5 -3.8673374,5.0786707,-1.2113333,-2.7490136,-4.1190193,-3.1525623 C01 [X(C18H24O2)] 1.0605771 -0.283608 -0.5824591 @ -0.000116692 -0.000057709 0.000099040 -0.000025912 -0.000085185 0.000019251 -0.000040815 0.000025707 -0.000024070 -0.000063511 -0.000061081 0.000121127 -0.000025035 -0.000039765 -0.000091112 0.000007873 0.000029882 0.000022211 0.000065798 0.000130698 0.000010469 0.000006653 0.000048522 -0.000005256 0.000047975 -0.000007854 -0.000133837 -0.000025128 0.000057736 -0.000026415 0.000046811 -0.000172225 0.000043533 0.000013891 -0.000010401 0.000019981 -0.000023413 -0.000000316 0.000072696 -0.000066365 0.000122971 -0.000022160 -0.000009769 0.000051649 -0.000013323 -0.000052525 -0.000134596 0.000040673 0.000058758 -0.000085543 -0.000000300 0.000129194 0.000089967 -0.000034672 0.000039332 0.000086592 -0.000009986 -0.000089280 -0.000032162 0.000028069 0.000012009 0.000034916 -0.000059709 0.000006234 0.000003669 0.000048584 0.000035350 -0.000007639 -0.000025969 -0.000001240 -0.000043587 -0.000041698 -0.000003278 -0.000027197 -0.000009529 0.000020417 -0.000011094 0.000001964 0.000002663 -0.000011598 0.000027796 -0.000041445 0.000034454 0.000048078 0.000018078 -0.000007996 0.000003865 -0.000001570 -0.000016403 0.000012555 -0.000005665 -0.000004141 0.000012674 -0.000036870 0.000021035 -0.000027972 0.000007161 0.000011622 0.000004852 -0.000009382 0.000013733 -0.000014663 0.000035379 -0.000011491 0.000003590 0.000013368 -0.000017831 -0.000025751 0.000034444 0.000008371 -0.000018975 0.000000616 -0.000022088 0.000010024 -0.000024801 -0.000011079 0.000008071 0.000057233 0.000026756 -0.000084804 -0.000013748 0.000013548 0.000013325 -0.000025652 -0.000015680 0.000008560 0.000008974 0.000017237 -0.000002248 0.000033885 0.000065594 -0.000008538 248.19139999999987 AuxInfo=1/0/N:13,18,15,20,12,9,11,10,8,17,16,19,6,5,14,4,7,3,2,1/CRV:2.3,4.3,10.3,11.3,12.3,15.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s2s17;s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000066426 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:13,18,15,20,12,9,11,10,8,17,16,19,6,5,14,4,7,3,2,1/CRV:2.3,4.3,10.3,11.3,12.3,15.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s2s17;s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15119.inp" -scrdir="/scratch/" chk=000066426-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 000066426 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000208 0.000055 0.030727 0.007557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.917604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1605.4900070544 248 576 248 74 74 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,18,15,20,12,9,11,10,8,17,16,19,6,5,14,4,7,3,2,1/CRV:2.3,4.3,10.3,11.3,12.3,15.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s2s17;s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.952127 0.000000 2.489269 7.734934 0.000000 3.714448 7.540991 1.562397 0.000000 5.009524 6.304107 2.575354 1.538308 0.000000 5.441182 5.042887 3.010121 2.513188 1.562465 0.000000 1.470223 9.177381 1.550641 2.372631 3.803403 4.362889 0.000000 3.249795 6.774335 1.546226 2.521373 3.020039 2.591851 2.617234 0.000000 3.759360 8.950483 2.458985 1.553459 2.677747 3.983145 2.499028 3.826675 0.000000 4.691086 5.269835 2.562640 2.945177 2.583781 1.557960 3.963508 1.553225 4.432874 0.000000 2.547978 9.917338 2.463263 2.460584 3.896033 4.922904 1.564907 3.868307 1.569784 4.936580 0.000000 6.276205 6.587499 3.967854 2.580678 1.543507 2.534774 4.945903 4.454102 3.198076 3.932502 4.679058 0.000000 2.828048 7.971174 1.552006 2.605565 3.129211 3.725175 2.531627 2.545585 3.062185 3.131127 3.072285 4.540179 0.000000 6.904747 3.772482 4.457368 3.895060 2.565560 1.538657 5.869629 3.978956 5.227791 2.600644 6.332959 2.923546 4.889293 0.000000 7.510744 5.770152 5.098112 3.921959 2.529099 3.033972 6.275404 5.378866 4.595032 4.457006 6.082537 1.541803 5.395486 2.586165 0.000000 7.763139 4.245318 5.274289 4.400001 2.900536 2.580956 6.629275 5.124467 5.450954 3.870976 6.783575 2.560669 5.583472 1.426135 1.527004 0.000000 7.657220 2.475882 5.342545 5.066880 3.873947 2.567522 6.774964 4.512903 6.491939 2.999661 7.455386 4.336392 5.718376 1.419994 3.869216 2.447210 0.000000 9.123519 3.689740 6.639199 5.817243 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9.056898 2.940899 2.204647 2.845463 4.315132 3.213771 4.369640 1.106450 4.778111 2.221501 3.292835 2.982649 5.370235 4.458050 5.423401 6.662863 6.742395 7.765700 7.813108 3.072665 2.749604 4.711053 3.942344 4.829986 5.104877 1.777869 0.000000 4.921896 5.199543 2.897759 3.445596 2.910688 2.188520 4.391471 2.199442 4.774826 1.107309 5.287838 4.297267 2.876269 2.826669 4.593048 3.970630 3.117300 4.994737 4.362309 5.180301 3.958324 2.730939 3.076768 4.784241 3.101740 2.494708 5.602908 4.882376 0.000000 5.380273 4.744984 3.500036 3.912899 3.537311 2.197993 4.753780 2.166529 5.435979 1.106783 5.863417 4.725446 4.126431 2.855456 5.114722 4.265014 2.749200 5.217858 4.096871 5.178724 3.925723 3.871872 2.471603 4.734698 2.449692 2.516183 6.084952 5.853780 1.771576 0.000000 2.592646 10.506058 2.994648 3.241195 4.516551 5.623063 2.186262 4.473647 2.221416 5.519044 1.105819 5.341325 3.056244 6.968115 6.633014 7.372111 8.078988 8.748951 9.345959 9.657712 3.819479 4.513852 5.874744 3.053876 4.827564 4.834836 2.953862 2.365078 5.674611 6.493062 0.000000 3.101262 10.698895 3.383843 3.207702 4.675554 5.664167 2.226307 4.632493 2.233116 5.766120 1.105569 5.248997 4.157174 7.089228 6.731806 7.504221 8.226821 8.914459 9.524471 9.843965 3.248265 5.073531 5.571180 2.408201 4.570283 5.174716 2.401404 2.994029 6.238030 6.617897 1.784145 0.000000 6.322688 7.632038 4.243840 2.787657 2.191372 3.504643 4.994372 5.049975 2.815999 4.759957 4.381135 1.106681 4.694824 3.984457 2.179272 3.498862 5.403668 4.695204 6.235662 5.952581 3.161297 2.554474 3.716364 5.287725 5.286401 6.070508 2.567801 2.735476 5.051225 5.648614 4.944635 4.876579 0.000000 6.538899 6.687333 4.314527 2.870458 2.177577 2.725956 5.127770 4.619723 3.564624 4.183120 4.934551 1.109794 5.188890 3.167889 2.189017 2.936927 4.476929 4.154362 5.350826 5.231431 2.678621 3.076452 2.471570 5.087845 4.564951 5.718420 3.289247 3.944083 4.783063 4.811308 5.759344 5.322499 1.783072 0.000000 2.473727 8.483671 2.179718 3.540752 4.159187 4.535890 2.771757 2.828541 3.951473 3.620743 3.576215 5.611940 1.103125 5.695824 6.446066 6.515286 6.347854 7.736762 7.599041 8.234108 4.326595 3.788548 5.176040 3.707785 3.772004 2.577562 5.047970 3.926206 3.294302 4.450703 3.403633 4.592237 5.789419 6.209391 0.000000 3.878627 7.126127 2.215894 2.953401 2.901070 3.337393 3.511013 2.771114 3.646710 2.771734 4.010868 4.311683 1.103355 4.230533 4.872526 4.896604 4.982639 6.058763 6.131034 6.613813 3.914449 2.244427 4.232883 4.351393 3.829493 3.001271 4.671009 3.412420 2.195272 3.764213 4.034520 5.099535 4.602561 5.074623 1.789381 0.000000 3.089272 8.751048 2.218331 2.837789 3.433525 4.393982 2.778790 3.520538 2.715756 4.085833 2.740692 4.614921 1.104298 5.501104 5.507392 5.963228 6.476978 7.230477 7.656457 8.001638 3.856682 2.932009 5.064640 3.842011 4.363810 3.793765 3.794141 2.334492 3.826959 5.133313 2.429219 3.833203 4.508578 5.352649 1.777999 1.781542 0.000000 7.624110 6.197814 5.290299 4.239982 2.878594 3.623753 6.492790 5.742229 4.706344 4.845140 6.190803 2.169495 5.273758 3.195756 1.110741 2.159442 4.407690 2.922900 4.820225 4.226185 4.814572 2.587923 4.269799 6.928085 6.243374 6.628178 4.825658 4.306884 4.744007 5.607291 6.566570 6.927126 2.419741 3.083958 6.320172 4.665046 5.244005 0.000000 8.426587 6.201892 6.053629 4.754957 3.490333 3.951321 7.125710 6.341692 5.285381 5.444818 6.817123 2.189340 6.434721 3.395743 1.107405 2.165538 4.554767 2.708437 4.828977 4.081930 4.946656 3.739333 4.166341 7.308930 6.558246 7.348922 5.085497 5.177242 5.654815 6.023988 7.405849 7.350413 2.580908 2.467650 7.500445 5.959844 6.485470 1.771415 0.000000 0.989626 10.860241 3.344874 4.380543 5.781794 6.269898 2.021404 4.107228 4.196577 5.592535 2.756292 6.942083 3.753268 7.764929 8.257266 8.591564 8.546726 9.973132 9.934402 10.595345 4.552023 5.959724 6.337488 2.379038 4.206695 3.957319 4.927918 4.736723 5.887609 6.243831 2.742232 2.974443 6.901533 7.130272 3.405034 4.828397 3.855057 8.392735 9.120153 0.000000 7.315938 2.713925 5.188294 5.189860 4.245961 2.767761 6.568511 4.096210 6.697696 2.655268 7.458317 4.975636 5.622308 2.183175 4.763743 3.444976 1.097302 3.891477 2.167631 3.435698 5.220492 4.482047 3.095078 6.571957 4.341396 4.514178 7.202212 6.964647 2.847905 2.043275 8.089167 8.224358 6.038141 5.053593 6.091982 4.961200 6.512804 5.299490 5.510784 8.201075 0.000000 9.856416 4.564719 7.377859 6.426032 4.921911 4.749271 8.716155 7.283053 7.267008 5.973546 8.709332 4.194105 7.532910 3.441369 2.707403 2.171503 3.891671 1.097372 3.413034 2.162104 6.686362 4.896240 5.165577 8.939424 7.624149 8.119793 7.307174 7.080045 5.932991 6.262050 9.231195 9.398140 4.845696 4.517265 8.473926 6.756219 7.784537 2.921214 2.514447 10.680752 4.988838 0.000000 10.787655 2.607682 8.353451 7.744110 6.270272 5.494498 9.805876 7.812719 8.895229 6.300524 10.160067 6.001750 8.503536 3.956881 4.727803 3.472369 3.436343 2.192720 2.170369 1.093688 7.918887 6.252417 5.883606 9.950384 8.133421 8.446251 9.102122 8.819713 6.190778 6.180534 10.712809 10.914522 6.881249 6.195883 9.253784 7.613296 9.017231 5.022127 4.802293 11.680578 4.329204 2.518071 0.000000 9.581423 0.989257 7.496997 7.472608 6.374299 4.990737 8.900387 6.390429 8.944678 4.954300 9.777597 6.850191 7.770836 3.945514 6.223854 4.707520 2.532956 4.403382 1.987053 3.243119 7.509084 6.481255 5.275608 8.904535 6.623069 6.667293 9.405280 9.119839 4.916354 4.268907 10.372365 10.556350 7.918198 6.918109 8.178901 6.976303 8.637247 6.680721 6.756322 10.481403 2.345301 5.363541 3.578181 0.000000 C18H24O2 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 0 248.19139999999987 AuxInfo=1/0/N:13,18,15,20,12,9,11,10,8,17,16,19,6,5,14,4,7,3,2,1/CRV:2.3,4.3,10.3,11.3,12.3,15.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s2s17;s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7901821 0.1836049 0.1568357 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= 14196 NPrTT= 71368 LenC2= 12755 LenP2D= 41327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.24D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 239 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.225651705801 -849.334088726731 -0.108437020930 -849.613677973738 -0.279589247008 -849.622642477321 -0.008964503582 -849.630130479924 -0.007488002603 -849.631051099839 -0.000920619915 -849.631104123013 -0.000053023174 -849.631111180368 -0.000007057355 -849.631591134435 -0.000479954067 -849.631591735484 -0.000000601049 -849.631591771169 -0.000000035685 -849.631592379420 -0.000000608251 -849.631592391484 -0.000000012064 -849.631592392223 -0.000000000739 -849.631592392485 -0.000000000262 -849.631592392516 -0.000000000031 -849.631592392492 0.000000000025 -849.631592392 17 8.452104195465e+02 -5.188640258712e+03 1.888308239718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410952. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.08D+02 8.84D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 8.42D+01 2.25D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.88D-01 4.66D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 9.30D-05 8.65D-04. 66 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.25D-08 1.61D-05. 4 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.51D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 9.33D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 600 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.412 -5.874 196.621 7.132 5.389 129.207 376.860 -14.135 364.553 17.621 17.322 238.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4660.400S 2017-05-30T22:28:41.000+02:00 -18.78459 -18.75464 -9.95783 -9.94233 -9.90817 -9.90271 -9.90110 -9.89941 -9.89688 -9.89610 -9.89456 -9.89398 -9.89311 -9.89299 -9.89143 -9.89068 -9.88987 -9.88813 -9.88542 -9.86946 -0.96094 -0.92196 -0.78675 -0.76995 -0.73077 -0.71071 -0.68325 -0.67177 -0.65074 -0.63418 -0.61419 -0.60089 -0.56701 -0.55402 -0.54313 -0.51778 -0.50622 -0.49429 -0.47640 -0.46931 -0.44919 -0.43620 -0.42596 -0.40828 -0.40263 -0.39435 -0.38056 -0.37353 -0.37101 -0.36884 -0.36720 -0.36115 -0.34766 -0.34322 -0.33405 -0.32800 -0.32215 -0.31805 -0.31267 -0.30952 -0.30081 -0.29752 -0.28950 -0.28590 -0.28107 -0.27590 -0.26475 -0.26420 -0.26133 -0.24839 -0.23773 -0.21335 -0.21210 -0.18267 -0.03186 -0.01634 0.03718 0.03755 0.07411 0.08286 0.08484 0.09158 0.09574 0.10293 0.10393 0.11459 0.11556 0.12390 0.12956 0.13238 0.13852 0.14127 0.14523 0.15169 0.15476 0.15732 0.16512 0.17097 0.17379 0.17674 0.18239 0.18921 0.19137 0.19740 0.20202 0.20520 0.21044 0.21370 0.22337 0.22650 0.22773 0.23795 0.23975 0.24743 0.25245 0.25693 0.26227 0.27422 0.28011 0.29063 0.29467 0.29638 0.30243 0.30430 0.31698 0.32051 0.32460 0.33341 0.34459 0.34772 0.35953 0.36174 0.37268 0.37626 0.37718 0.38458 0.38898 0.39536 0.40031 0.40389 0.41043 0.41913 0.42079 0.42525 0.43493 0.43718 0.44667 0.44912 0.45200 0.46057 0.46711 0.47669 0.48770 0.50096 0.51372 0.51769 0.54043 0.54297 0.54979 0.55929 0.56043 0.57006 0.58068 0.59046 0.59323 0.60605 0.62803 0.62891 0.64529 0.66571 0.67243 0.70617 0.71933 0.72866 0.74712 0.76173 0.78014 0.79970 0.79985 0.81372 0.85100 0.86076 0.87434 0.88679 0.91173 0.91835 0.93155 0.94111 0.96050 0.96658 0.97140 0.98502 0.98903 1.00249 1.03004 1.03195 1.04428 1.05369 1.06434 1.07446 1.08637 1.10276 1.10956 1.11630 1.12351 1.14040 1.16202 1.17593 1.18629 1.19873 1.21610 1.22240 1.24664 1.25897 1.26462 1.27721 1.30744 1.34987 1.35407 1.39081 1.44108 1.45677 1.49357 1.54886 1.62596 1.65102 1.73093 1.80993 22.33785 22.48864 22.55117 22.59065 22.60338 22.61342 22.62636 22.64697 22.65652 22.68134 22.69982 22.70407 22.71450 22.72840 22.74016 22.76042 22.77076 22.81111 41.52678 41.56429 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.448905 -0.438650 0.403644 -0.153872 -0.107919 -0.165382 -0.193684 -0.521106 -0.558012 -0.482465 -0.457690 -0.505659 -0.819008 0.295408 -0.583907 0.281578 -0.562009 -0.377734 0.271876 -0.392388 0.215700 0.241524 0.204865 0.201398 0.191080 0.227117 0.210360 0.231444 0.226319 0.187041 0.227284 0.199199 0.219660 0.214858 0.255684 0.216144 0.222573 0.219834 0.223176 0.336666 0.212479 0.231987 0.249772 0.349721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.112240 -0.088930 0.403644 0.061828 0.133604 0.039483 0.007714 -0.102910 -0.116208 -0.069104 -0.031207 -0.071142 -0.124607 0.295408 -0.140897 0.281578 -0.349529 -0.145747 0.271876 -0.142616 0.00000 -1.05982077e+00 2.68798747e-01 -5.90803880e-01 2.49411708e+02 -5.87430874e+00 1.96621081e+02 7.13208667e+00 5.38877945e+00 1.29206805e+02 -18.9827 -6.5060 -3.1074 -0.0005 -0.0004 0.0002 29.6403 60.7878 110.7746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4855 60.7830 110.7584 116.3021 125.3299 147.0423 171.4140 209.8573 213.4776 228.4795 241.7217 247.8443 275.7418 291.7940 306.6695 333.5470 343.2966 361.1026 366.8308 397.6495 407.3349 440.3625 450.9597 463.0871 480.3532 494.4672 537.9912 555.4637 569.4374 588.2075 616.1048 665.3615 699.6623 711.9063 729.0377 767.6135 816.9107 820.3399 829.2156 833.6923 851.0723 857.6968 890.8962 920.3597 932.0874 951.3592 956.8501 965.1506 982.9298 988.7357 1009.5120 1022.7127 1024.9841 1039.2892 1053.7411 1075.9433 1081.7964 1104.3911 1115.9775 1130.0384 1132.9861 1140.2994 1159.0362 1162.0832 1174.3941 1181.1943 1197.0745 1205.5416 1213.7503 1214.0986 1234.1830 1243.8820 1250.7132 1257.9283 1265.7386 1283.3259 1285.4612 1292.5224 1303.7107 1313.4163 1316.2296 1328.7886 1334.9913 1335.3858 1342.4332 1351.5294 1370.5661 1381.1965 1383.0447 1394.1783 1424.5920 1458.3216 1459.4249 1466.5264 1470.1104 1470.9191 1477.4702 1489.0662 1491.4601 1498.9708 1603.4922 1616.4663 2897.1322 2905.1835 2926.9033 2951.9984 2956.0450 2959.4235 2971.4661 2983.4843 2991.8234 2995.6832 3006.0486 3014.6913 3028.5635 3034.9492 3040.5477 3045.6036 3069.1250 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