Gaussian 09 GINC-KIMIK2069 CBGUSER 000289932 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2221999999998 0 1 AuxInfo=1/0/N:24,19,22,23,17,18,20,21,14,15,13,12,9,16,11,6,8,10,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,23.1/rA:45OO1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5s6;s3s6;s2s3s7;s8;s3;s12;s11;s11;s13;s14;s15;s17s18;s16;s16;s20;s21;s22s23;s6;s8;s9;s9;s4;s5;s12;s12;s1;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21871.inp" -scrdir="/scratch/" chk=000289932.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289932 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 7 33 10 9 10 12 5 7 29 8 30 7 8 9 25 10 11 26 27 28 14 15 13 31 32 16 34 35 17 36 18 37 20 21 19 38 19 39 40 22 41 23 42 24 43 24 44 45 1.4146 0.9928 1.2106 1.4909 1.3931 1.4765 1.4367 1.4929 1.0399 1.5146 1.0372 1.5593 1.5507 1.5456 1.1132 1.5575 1.5161 1.1183 1.1103 1.1108 1.4028 1.4025 1.5406 1.1118 1.1185 1.5035 1.1073 1.1119 1.3979 1.0879 1.3972 1.093 1.4028 1.4037 1.3981 1.0886 1.3987 1.089 1.0881 1.3979 1.0874 1.3968 1.0894 1.3981 1.0888 1.399 1.0892 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 9 9 10 5 5 7 4 4 8 7 7 7 8 8 9 1 1 1 4 4 6 5 5 5 6 6 11 3 3 3 6 6 27 2 2 3 8 8 14 3 3 3 13 13 31 12 12 12 16 16 34 11 11 17 11 11 18 13 13 20 14 14 19 15 15 19 17 17 18 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 33 10 12 12 7 29 29 8 30 30 8 9 25 9 25 25 4 6 10 6 10 10 6 11 26 11 26 26 6 27 28 27 28 28 3 7 7 14 15 15 13 31 32 31 32 32 16 34 35 34 35 35 17 36 36 18 37 37 20 21 21 19 38 38 19 39 39 18 40 40 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 110.9361 114.3089 120.7339 123.7466 109.437 107.7223 110.0276 109.4456 106.2105 109.4022 104.1554 105.5703 110.2314 114.2918 111.4407 110.7413 110.3866 109.5065 111.2915 107.8536 111.249 106.4044 106.2693 108.5902 109.3894 112.3644 110.7359 109.3947 105.8337 110.7862 109.4464 111.2291 112.3036 107.2745 126.089 126.8567 107.0408 118.9766 121.3402 119.6815 111.9703 109.2449 107.9468 110.6164 109.7319 107.1781 110.0705 110.6377 109.6654 110.9903 110.3538 105.0158 120.0571 120.4201 119.5207 120.0185 120.2256 119.7557 120.3715 119.9804 119.647 120.1873 119.8225 119.9898 120.2552 119.7585 119.9861 119.7993 120.1074 120.093 120.0358 120.2007 119.7632 120.0573 119.9975 119.9452 120.2395 119.8176 119.9428 120.2242 119.8236 119.9522 119.796 120.1267 120.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 10 10 10 12 12 12 9 9 12 12 9 9 9 10 10 10 7 7 29 29 5 5 5 29 29 29 4 4 4 30 30 30 8 8 8 9 9 9 25 25 25 7 7 7 9 9 9 25 25 25 7 7 7 8 8 8 25 25 25 1 1 4 4 6 6 5 5 6 6 26 26 8 8 15 15 8 8 14 14 3 3 3 31 31 31 32 32 32 12 12 34 34 35 35 11 11 36 36 11 11 37 37 13 13 21 21 13 13 20 20 14 14 38 38 15 15 39 39 16 16 41 41 16 16 42 42 20 20 43 43 21 21 44 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 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 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 6 10 6 27 28 6 27 28 2 7 2 7 13 31 32 13 31 32 8 30 8 30 1 6 10 1 6 10 6 11 26 6 11 26 1 4 10 1 4 10 1 4 10 5 11 26 5 11 26 5 11 26 3 27 28 3 27 28 3 27 28 2 3 2 3 2 3 14 15 14 15 14 15 17 36 17 36 18 37 18 37 16 34 35 16 34 35 16 34 35 20 21 20 21 20 21 19 38 19 38 19 39 19 39 22 41 22 41 23 42 23 42 18 40 18 40 17 40 17 40 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 -85.2011 156.2025 38.8404 1.6378 -119.0418 122.8681 169.5239 48.8443 -69.2458 171.8026 -6.9311 4.3317 -174.402 -81.2357 41.6523 157.8774 85.4669 -151.6451 -35.42 11.1633 -106.8398 -108.4429 133.554 -120.3312 -0.7307 115.6029 -2.1534 117.4472 -126.2193 -17.0667 104.0209 -136.6519 98.924 -139.9884 -20.6613 110.6939 -9.4626 -128.9177 -128.5952 111.2482 -8.2068 -8.9578 -129.1143 111.4306 15.7127 -102.9193 134.416 -98.9674 142.4006 19.736 134.5422 15.9101 -106.7545 4.3549 124.7462 -115.0103 118.2019 -121.4068 -1.1634 -114.9454 5.4459 125.6894 -50.1816 128.5395 73.3699 -107.909 -169.4114 9.3097 109.7941 -69.7217 -132.9475 47.5366 -9.5297 170.9545 -179.893 -0.4207 -0.3689 179.1033 179.8273 -0.0557 0.3148 -179.5682 179.5967 56.5633 -58.8151 57.4894 -65.544 179.0776 -60.556 176.4106 61.0322 -97.3871 82.2345 25.4394 -154.9391 141.4357 -38.9427 0.1533 179.9242 -179.3238 0.4472 -0.0449 -179.891 179.8387 -0.0074 179.7907 -0.3831 0.1679 179.994 -179.7496 0.3212 -0.1253 179.9455 0.1177 179.9063 -179.6528 0.1357 -0.172 -179.9606 179.6737 -0.1149 -0.1189 179.847 -179.9458 0.0201 0.0333 -179.9292 179.9625 0.0 0.0262 179.9725 -179.9397 0.0066 0.0166 -179.9297 179.9791 0.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14044 LenP2D= 43881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.55D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00231 0.00293 0.00539 0.00658 0.00722 0.00813 0.00950 0.01277 0.01514 0.01545 0.01897 0.02055 0.02069 0.02080 0.02089 0.02091 0.02094 0.02104 0.02108 0.02109 0.02113 0.02114 0.02115 0.02116 0.02120 0.02124 0.02376 0.02627 0.02872 0.03603 0.04061 0.04173 0.04242 0.04452 0.04940 0.05030 0.05323 0.05465 0.05591 0.06119 0.06314 0.06559 0.07340 0.07550 0.08367 0.08982 0.09013 0.09383 0.09499 0.10281 0.10674 0.12636 0.12777 0.14069 0.15625 0.15992 0.15997 0.16000 0.16000 0.16000 0.16001 0.16007 0.16009 0.16056 0.16166 0.17491 0.18955 0.21922 0.21990 0.21998 0.22001 0.22021 0.22060 0.22127 0.23498 0.23589 0.24400 0.24660 0.24947 0.25037 0.25747 0.26499 0.27453 0.28281 0.28925 0.29258 0.31658 0.31722 0.31888 0.32139 0.32353 0.32394 0.32457 0.32509 0.32577 0.32640 0.32892 0.33198 0.34819 0.34892 0.34913 0.34933 0.34958 0.34984 0.35027 0.35060 0.35063 0.35099 0.35339 0.38088 0.40873 0.41495 0.41612 0.41643 0.41670 0.41812 0.42333 0.43571 0.45219 0.45269 0.45526 0.45785 0.45842 0.45909 0.46059 0.48127 0.48919 0.86158 RFO step: Lambda=-1.82140908D-08. 1 2 3 0.00142244 0.00000115 0.00000000 0.00000068 0.00000003 0.00000003 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 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 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 2.74045 1.88785 2.39698 2.79679 2.59654 2.77492 2.74286 2.84231 1.94883 2.86816 1.94879 2.95170 2.94466 2.95354 2.07923 2.91757 2.88381 2.09134 2.08960 2.09594 2.68027 2.68290 2.94480 2.09046 2.08696 2.87374 2.09138 2.08890 2.66763 2.07436 2.67159 2.07038 2.68031 2.68289 2.67267 2.07105 2.67081 2.07130 2.07094 2.67152 2.07429 2.66932 2.07373 2.67180 2.07111 2.67351 2.07091 2.07063 1.86005 1.98644 2.14994 2.14263 1.91256 1.92156 1.89499 1.88041 1.89241 1.93738 1.83075 1.81902 1.92036 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0.00031 0.00034 0.00032 0.00028 0.00030 0.00029 0.00025 0.00027 0.00026 -0.00019 -0.00022 -0.00017 -0.00021 -0.00014 -0.00017 0.00041 0.00041 0.00036 0.00036 0.00030 0.00030 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00038 0.00032 0.00037 0.00024 0.00018 0.00024 0.00019 0.00013 0.00019 0.00070 0.00070 0.00078 0.00077 0.00073 0.00072 0.00006 0.00005 0.00005 0.00004 0.00004 0.00006 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00005 -0.00001 -0.00006 -0.00003 -0.00008 -0.00002 -0.00007 -0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00002 0.00005 0.00007 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 2.74055 1.88789 2.39697 2.79683 2.59657 2.77493 2.74290 2.84218 1.94883 2.86816 1.94884 2.95175 2.94476 2.95357 2.07920 2.91755 2.88381 2.09133 2.08960 2.09595 2.68025 2.68292 2.94481 2.09047 2.08696 2.87374 2.09137 2.08891 2.66766 2.07436 2.67155 2.07038 2.68031 2.68287 2.67264 2.07104 2.67084 2.07130 2.07093 2.67152 2.07428 2.66932 2.07372 2.67180 2.07111 2.67350 2.07091 2.07063 1.85992 1.98640 2.15002 2.14265 1.91264 1.92162 1.89503 1.88045 1.89243 1.93731 1.83077 1.81897 1.92044 1.96637 1.97916 1.93768 1.92263 2.01598 1.88446 1.83810 1.96863 1.83463 1.79804 1.95298 1.86928 2.01588 1.93422 1.88788 1.83974 1.92732 1.92015 1.94899 1.94604 1.88204 2.22057 2.16983 1.89204 2.07443 2.13638 2.07184 1.96623 1.90522 1.87786 1.92040 1.90432 1.88782 1.94129 1.90730 1.87818 1.92464 1.93194 1.87879 2.11238 2.08334 2.08744 2.09944 2.10091 2.08284 2.11322 2.10048 2.06892 2.09318 2.09375 2.09625 2.10424 2.08624 2.09270 2.08527 2.09828 2.09963 2.10949 2.08457 2.08909 2.10809 2.08372 2.09134 2.09583 2.09310 2.09424 2.09724 2.09185 2.09409 2.08680 2.09820 2.09817 -1.70345 2.50039 0.45324 -0.09215 -2.19972 2.00805 2.95436 0.84679 -1.22862 2.99427 -0.10699 -0.05270 3.12923 -1.46522 0.67361 2.71834 1.57289 -2.57146 -0.52673 0.36589 -1.73221 -1.71733 2.46775 -2.22366 -0.03886 1.95262 -0.12416 2.06065 -2.23106 -0.53339 1.64295 -2.57418 1.53617 -2.57068 -0.50463 1.83634 -0.28900 -2.37196 -2.37682 1.78101 -0.30194 -0.29821 -2.42356 1.77667 0.49384 -1.64077 2.48805 -1.47381 2.67477 0.52040 2.58977 0.45516 -1.69921 0.24454 2.33786 -1.83855 2.21943 -1.97043 0.13634 -1.82231 0.27101 2.37778 -0.68164 2.42107 1.44693 -1.73355 -2.84267 0.26003 1.67683 -1.42912 -2.55670 0.62053 -0.37813 2.79911 -3.10729 0.02679 0.00000 3.13408 3.10199 -0.03793 -0.00401 3.13925 -3.13206 1.02209 -1.01323 1.02084 -1.10820 3.13967 -1.04773 3.10642 1.07110 -1.70001 1.40503 0.41893 -2.75922 2.49606 -0.68209 0.00323 -3.13846 -3.13083 0.01066 0.00484 -3.13863 -3.13840 0.00131 3.10749 -0.04394 0.00181 3.13357 -3.10790 0.04389 -0.00195 -3.13334 -0.00243 3.14151 3.13926 0.00001 -0.00158 3.13767 -3.14128 -0.00204 -0.00156 3.13494 -3.13329 0.00321 0.00185 -3.13524 3.13319 -0.00389 0.00141 3.13819 -3.13510 0.00169 -0.00155 -3.13834 3.13553 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.008149 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.706586e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 7 33 10 9 10 12 5 7 29 8 30 7 8 9 25 10 11 26 27 28 14 15 13 31 32 16 34 35 17 36 18 37 20 21 19 38 19 39 40 22 41 23 42 24 43 24 44 45 1.4502 0.999 1.2684 1.48 1.374 1.4684 1.4515 1.5041 1.0313 1.5178 1.0313 1.562 1.5582 1.5629 1.1003 1.5439 1.526 1.1067 1.1058 1.1091 1.4183 1.4197 1.5583 1.1062 1.1044 1.5207 1.1067 1.1054 1.4116 1.0977 1.4137 1.0956 1.4184 1.4197 1.4143 1.096 1.4133 1.0961 1.0959 1.4137 1.0977 1.4125 1.0974 1.4139 1.096 1.4148 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 10 5 5 7 4 4 8 7 7 7 8 8 9 1 1 1 4 4 6 5 5 5 6 6 11 3 3 3 6 6 27 2 2 3 8 8 14 3 3 3 13 13 31 12 12 12 16 16 34 11 11 17 11 11 18 13 13 20 14 14 19 15 15 19 17 17 18 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 1 3 3 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 33 10 12 12 7 29 29 8 30 30 8 9 25 9 25 25 4 6 10 6 10 10 6 11 26 11 26 26 6 27 28 27 28 28 3 7 7 14 15 15 13 31 32 31 32 32 16 34 35 34 35 35 17 36 36 18 37 37 20 21 21 19 38 38 19 39 39 18 40 40 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 106.5733 113.8149 123.1825 122.7638 109.5816 110.0971 108.575 107.7398 108.4268 111.0038 104.894 104.2221 110.0284 112.6684 113.3967 111.0211 110.1578 115.5085 107.9746 105.3154 112.7907 105.116 103.0195 111.8982 107.0971 115.5069 110.8236 108.1659 105.4085 110.4267 110.0174 111.6684 111.5003 107.8335 127.2286 124.3253 108.4035 118.8538 122.407 118.7085 112.6521 109.1585 107.6028 110.0294 109.1114 108.1611 111.2299 109.277 107.612 110.2717 110.691 107.6507 121.03 119.3643 119.6044 120.2886 120.3738 119.3375 121.0794 120.3488 118.5396 119.9306 119.9645 120.1049 120.5634 119.5328 119.9037 119.4783 120.221 120.3005 120.8659 119.4368 119.695 120.7849 119.3878 119.8247 120.0817 119.9259 119.9918 120.1628 119.854 119.9827 119.5649 120.2179 120.2166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 10 10 10 12 12 12 9 9 12 12 9 9 9 10 10 10 7 7 29 29 5 5 5 29 29 29 4 4 4 30 30 30 8 8 8 9 9 9 25 25 25 7 7 7 9 9 9 25 25 25 7 7 7 8 8 8 25 25 25 1 1 4 4 6 6 5 5 6 6 26 26 8 8 15 15 8 8 14 14 3 3 3 31 31 31 32 32 32 12 12 34 34 35 35 11 11 36 36 11 11 37 37 13 13 21 21 13 13 20 20 14 14 38 38 15 15 39 39 16 16 41 41 16 16 42 42 20 20 43 43 21 21 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 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 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 6 10 6 27 28 6 27 28 2 7 2 7 13 31 32 13 31 32 8 30 8 30 1 6 10 1 6 10 6 11 26 6 11 26 1 4 10 1 4 10 1 4 10 5 11 26 5 11 26 5 11 26 3 27 28 3 27 28 3 27 28 2 3 2 3 2 3 14 15 14 15 14 15 17 36 17 36 18 37 18 37 16 34 35 16 34 35 16 34 35 20 21 20 21 20 21 19 38 19 38 19 39 19 39 22 41 22 41 23 42 23 42 18 40 18 40 17 40 17 40 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 -97.595 143.2668 25.9719 -5.253 -126.0064 115.0798 169.2661 48.5127 -70.4011 171.5376 -6.1533 -3.0075 179.3016 -84.0235 38.516 155.6712 90.012 -147.4485 -30.2933 20.9761 -99.2389 -98.376 141.409 -127.4133 -2.2318 111.8688 -7.1292 118.0522 -127.8471 -30.5757 94.1254 -147.5032 88.0 -147.2989 -28.9275 105.2113 -16.562 -135.9026 -136.1808 102.0459 -17.2946 -17.0854 -138.8587 101.8008 28.3058 -94.0016 142.5597 -84.4366 153.256 29.8172 148.3865 26.079 -97.3597 13.9934 133.9305 -105.3597 127.1479 -112.915 7.7949 -104.4248 15.5123 136.2222 -39.0442 138.7296 82.913 -99.3132 -162.8654 14.9083 96.0519 -81.906 -146.5089 35.5332 -21.682 160.36 -178.0324 1.5367 0.0019 179.571 177.7317 -2.1749 -0.229 179.8644 -179.4754 58.5434 -58.075 58.4756 -63.5056 179.876 -60.0417 177.977 61.3586 -97.4436 80.4622 23.9585 -158.1358 142.9722 -39.122 0.1818 -179.8234 -179.3863 0.6085 0.2751 -179.8339 -179.8173 0.0736 178.0468 -2.5159 0.104 179.5413 -178.0699 2.5177 -0.1116 -179.524 -0.1374 179.9995 179.8678 0.0047 -0.0894 179.7736 -179.98 -0.117 -0.0908 179.6194 -179.5267 0.1835 0.106 -179.6369 179.5158 -0.2271 0.0822 179.8069 -179.6278 0.097 -0.0898 -179.8146 179.6527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2221999999998 AuxInfo=1/0/N:24,19,22,23,17,18,20,21,14,15,13,12,9,16,11,6,8,10,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,23.1/rA:45OO1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5s6;s3s6;s2s3s7;s8;s3;s12;s11;s11;s13;s14;s15;s17s18;s16;s16;s20;s21;s22s23;s6;s8;s9;s9;s4;s5;s12;s12;s1;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.977439 0.000000 3.441816 2.322249 0.000000 2.387646 3.175155 3.336730 0.000000 3.387904 4.358338 3.813925 1.436687 0.000000 2.430126 3.666681 2.422583 2.467290 2.452502 0.000000 1.414551 2.480574 2.374499 1.492864 2.391684 1.559327 0.000000 3.356799 4.718144 3.560991 2.409767 1.514614 1.550711 2.453343 0.000000 3.529422 3.582160 1.490871 3.418091 3.399065 1.545575 2.472675 2.601050 0.000000 2.454968 1.210564 1.393073 2.517922 3.474323 2.495835 1.557528 3.601785 2.423485 0.000000 3.769595 5.848405 4.889225 3.312908 2.461053 2.548026 3.390358 1.516113 3.836220 4.787844 0.000000 4.753886 2.938169 1.476525 4.710958 5.181141 3.827111 3.806780 4.933849 2.579299 2.531026 6.287303 0.000000 5.128104 3.579788 2.501169 5.723892 6.293005 4.488218 4.538409 5.834635 3.323984 3.333516 7.007670 1.540647 0.000000 5.163161 7.146388 5.952851 4.561652 3.454678 3.704195 4.729430 2.515379 4.733484 6.041946 1.402803 7.260711 7.997842 0.000000 3.281975 5.892198 5.383975 3.478464 3.122178 3.035221 3.451897 2.545060 4.533254 4.981950 1.402459 6.830193 7.383319 2.425520 0.000000 6.592918 4.715703 3.813645 7.071175 7.616904 5.930449 5.975837 7.203228 4.649841 4.664574 8.428229 2.494820 1.503544 9.355106 8.866805 0.000000 5.965273 8.264529 7.204326 5.630464 4.632546 4.856242 5.793971 3.805728 5.983752 7.200690 2.426174 8.534521 9.166004 1.397894 2.797447 10.551382 0.000000 4.441741 7.209542 6.742383 4.796059 4.389447 4.367964 4.809843 3.824321 5.826461 6.338993 2.424784 8.171723 8.635991 2.796098 1.397177 10.121705 2.419618 0.000000 5.670377 8.294804 7.546701 5.730268 5.015804 5.127331 5.829974 4.319418 6.450302 7.330102 2.803524 8.939275 9.453271 2.423693 2.424370 10.901506 1.398111 1.398655 0.000000 7.599923 5.968476 4.682947 8.018315 8.371425 6.600520 6.922583 7.788032 5.194170 5.744064 8.977148 3.394836 2.522125 9.746076 9.536929 1.402755 10.930567 10.744733 11.390821 0.000000 7.164204 4.869117 4.579014 7.608425 8.320870 6.849724 6.611248 8.117499 5.677130 5.151195 9.386164 3.251188 2.518033 10.401847 9.744666 1.403746 11.613681 11.030004 11.902209 2.426167 0.000000 8.928492 7.095978 5.969797 9.289575 9.653480 7.972231 8.244238 9.124616 6.544655 6.991304 10.344245 4.594358 3.805509 11.087177 10.926570 2.425890 12.285236 12.140627 12.775278 1.397915 2.796858 0.000000 8.560706 6.201402 5.887804 8.937968 9.608609 8.178201 7.984250 9.405558 6.932200 6.513240 10.699152 4.488549 3.802130 11.665266 11.106858 2.426074 12.894191 12.392162 13.231086 2.797271 1.396832 2.419832 0.000000 9.356170 7.198485 6.484069 9.703011 10.215871 8.675170 8.713847 9.859541 7.307908 7.323766 11.135357 5.044651 4.307685 11.980011 11.647022 2.804155 13.204998 12.904111 13.635384 2.424318 2.423977 1.398078 1.398983 0.000000 2.440792 4.266708 3.147539 3.279079 3.312821 1.113195 2.207091 2.214933 2.201512 3.185598 2.582421 4.438096 4.759689 3.688966 2.747846 6.229583 4.620275 3.911550 4.713343 6.840009 7.214723 8.236389 8.548401 9.001536 0.000000 4.368107 5.315347 3.771297 3.258149 2.160818 2.209783 3.318526 1.118254 2.640817 4.162211 2.162194 4.957067 5.940255 2.579763 3.448344 7.191932 3.974364 4.583737 4.795464 7.609001 8.185631 8.899557 9.394951 9.717338 2.886407 0.000000 4.035851 4.230564 2.151819 4.401668 4.384855 2.205517 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4.343216 0.000000 10.008683 8.121620 6.834004 10.066683 10.216580 8.776140 9.158497 9.873108 7.315220 7.927537 11.181732 5.507697 4.736554 12.019398 11.768974 3.453019 13.294174 13.070256 13.787175 2.178458 3.918099 1.095987 3.438865 2.179301 8.967058 9.599920 6.786006 7.425130 11.005602 9.721331 5.108423 5.815807 9.872508 4.777930 5.527726 11.774467 11.327609 13.989179 13.611788 14.812807 2.504239 5.015430 0.000000 9.182233 6.600748 6.669241 9.463937 10.170794 9.014818 8.638653 10.285615 7.868556 7.110825 11.605524 5.324081 4.726864 12.765901 11.859545 3.452108 14.021572 13.202645 14.227142 3.916381 2.176550 3.438559 1.095879 2.179931 9.324453 10.431177 7.800588 8.223459 10.212221 9.780769 5.571180 4.838071 8.633251 5.570280 4.833893 12.765803 11.115479 14.915410 13.523330 15.256756 5.014009 2.503841 4.346364 0.000000 10.594292 8.245899 7.621622 10.719287 11.143054 9.871800 9.867851 11.061888 8.503157 8.429028 12.421330 6.175375 5.466009 13.420089 12.868580 3.945771 14.714311 14.214771 15.088416 3.443740 3.444061 2.181516 2.182319 1.095731 10.143077 10.970290 8.201264 8.697028 11.588636 10.647392 6.032256 6.038927 10.228489 5.952443 5.955965 13.265923 12.268338 15.504494 14.654981 16.130415 4.347637 4.348620 2.513184 2.513865 0.000000 0.7226137 0.0857220 0.0816641 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= 266 268 268 268 268 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 13961 LenP2D= 43575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.27D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1049.51755159370 -1049.51629038250 0.001261211199 -1049.77594491199 -0.259654529490 -1049.73368668171 0.042258230279 -1049.89603928955 -0.162352607841 -1049.91049162226 -0.014452332707 -1049.91133717788 -0.000845555617 -1049.91143951105 -0.000102333178 -1049.91144325188 -0.000003740824 -1049.91161179499 -0.000168543112 -1049.91161949577 -0.000007700776 -1049.91161670283 0.000002792938 -1049.91162003869 -0.000003335863 -1049.91162016314 -0.000000124445 -1049.91162016592 -0.000000002785 -1049.91162016610 -0.000000000178 -1049.91162016616 -0.000000000063 -1049.91162017 17 1.045531509671e+03 -6.343203163816e+03 2.299120833320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.98432236e-01 -1.40027355e+00 4.52002197e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004532175 0.013395841 -0.025038082 -0.032964573 0.069895174 -0.012091584 0.004367460 -0.008700471 -0.000892097 0.007751979 0.009097429 -0.008053696 -0.011117103 -0.010136139 0.025571062 -0.000599867 0.002592786 0.001498975 -0.007600962 -0.005646505 0.008649970 0.008260634 -0.003298682 -0.000885181 -0.009863848 0.001500905 0.003373258 0.030012757 -0.073445203 0.010224761 -0.010401043 -0.006472229 0.008603684 0.007896225 0.010476055 0.007878604 0.004277123 0.002537255 -0.010334900 0.000497183 -0.001998504 0.001631490 -0.004010060 0.008808874 -0.004764181 0.008802735 -0.000973510 -0.006604798 0.006171904 -0.007965049 0.004123536 0.002626434 0.006198880 -0.006507536 0.009423768 -0.002735323 -0.004349274 0.000587099 -0.003057639 0.000840185 0.001319288 0.004972725 0.000460890 -0.004105946 -0.010432378 0.002000981 -0.006515865 0.009148903 0.001119943 -0.009891544 -0.001016528 0.001601129 -0.002392683 0.005685483 0.007417584 0.003349101 0.006744129 -0.003438980 -0.000645252 0.001958004 0.001271528 0.000421767 0.000771174 -0.001330830 -0.007470541 -0.002625845 -0.001671668 0.004262592 -0.001872036 -0.001310108 0.001128884 0.001767201 -0.002901808 0.003194516 -0.006402901 -0.003875210 -0.002429675 0.000152026 0.001553756 -0.000204595 -0.001651324 0.003359407 0.000322486 0.000231883 0.005386782 -0.003253895 -0.002765863 0.004664986 -0.001517897 0.000245798 -0.001663210 0.002997566 -0.003976768 0.001531893 0.001663150 0.002442257 -0.003741726 0.004613814 -0.001491487 -0.002315539 0.004512113 -0.004637309 -0.001003896 0.002549935 0.004262591 -0.001307534 -0.002258888 -0.004499183 0.000502994 -0.002995756 0.003604039 0.000112361 -0.005302693 -0.000688539 0.000702079 0.073445203 0.011256022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.92809096233 -1049.92811808088 -0.000027118543 -1049.92811802012 0.000000060759 -1049.92811815977 -0.000000139655 -1049.92811819328 -0.000000033510 -1049.92811820046 -0.000000007176 -1049.92811820061 -0.000000000149 -1049.92811820056 0.000000000045 -1049.92811820 8 1.044714311585e+03 -6.313387303340e+03 2.284587771567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -18.777274 -18.747543 -14.048322 -14.018407 -14.014257 -10.002287 -9.997199 -9.959951 -9.947446 -9.947179 -9.928894 -9.921249 -9.912432 -9.912329 -9.911169 -9.910240 -9.910192 -9.909591 -9.907884 -9.904565 -9.903722 -9.903653 -9.902431 -9.896690 -0.975124 -0.942748 -0.902246 -0.880064 -0.783426 -0.776825 -0.747057 -0.736624 -0.711043 -0.681266 -0.677867 -0.671169 -0.663914 -0.648859 -0.609513 -0.579861 -0.556097 -0.550353 -0.539379 -0.529448 -0.520897 -0.513920 -0.487359 -0.474493 -0.466765 -0.456095 -0.450583 -0.444160 -0.427942 -0.420386 -0.412313 -0.408294 -0.404568 -0.397809 -0.390033 -0.383598 -0.376169 -0.370913 -0.367714 -0.364101 -0.360554 -0.353041 -0.347525 -0.339310 -0.329976 -0.322624 -0.319014 -0.317132 -0.305696 -0.302536 -0.299244 -0.297538 -0.290130 -0.263201 -0.231924 -0.230074 -0.225108 -0.222920 -0.221694 -0.215030 -0.210161 -0.180405 -0.044998 -0.042440 -0.038765 -0.035608 -0.033646 0.043219 0.046281 0.051540 0.073296 0.079113 0.081213 0.083594 0.090254 0.093915 0.101192 0.101638 0.114111 0.116959 0.121284 0.125317 0.127895 0.133935 0.134553 0.139431 0.145622 0.147519 0.149030 0.155565 0.158429 0.162747 0.169528 0.175103 0.182823 0.184486 0.191284 0.200774 0.204077 0.209120 0.211705 0.217847 0.227461 0.230809 0.243410 0.248291 0.250359 0.253798 0.257743 0.268237 0.276334 0.281484 0.283932 0.288032 0.292558 0.303542 0.308479 0.312344 0.320679 0.324232 0.327492 0.336779 0.343876 0.347323 0.350112 0.351779 0.362725 0.363036 0.366969 0.367815 0.375240 0.380151 0.383800 0.389023 0.396126 0.400532 0.403176 0.403475 0.405516 0.407963 0.414415 0.417543 0.421967 0.430407 0.433645 0.436292 0.443545 0.447209 0.455338 0.466512 0.477780 0.482254 0.487568 0.492486 0.500035 0.507766 0.513485 0.516784 0.545863 0.554363 0.559840 0.579127 0.584825 0.592356 0.607040 0.617130 0.619392 0.626592 0.634903 0.649873 0.653167 0.659411 0.663753 0.670243 0.690863 0.703590 0.724889 0.726833 0.732652 0.740684 0.754476 0.759855 0.764871 0.790968 0.819124 0.828977 0.852533 0.868550 0.878671 0.885185 0.893658 0.902353 0.911269 0.917278 0.920707 0.928375 0.936014 0.944635 0.955805 0.979275 0.990636 1.009087 1.017134 1.028676 1.034521 1.046203 1.066954 1.074267 1.088253 1.097254 1.112928 1.123673 1.133310 1.151519 1.160521 1.183822 1.208603 1.218728 1.234768 1.253456 1.276644 1.295599 1.317444 1.358871 1.401341 1.449706 1.460865 1.484419 1.505243 1.516482 1.542029 1.609987 1.698482 1.792965 22.307494 22.326870 22.430806 22.510433 22.524336 22.549430 22.552727 22.562062 22.572833 22.616332 22.635732 22.638922 22.670805 22.673578 22.681460 22.689391 22.708630 22.771905 22.787978 31.469606 31.487022 31.525500 41.552619 41.554872 29.117120 29.117807 22.045304 22.049342 22.048236 15.955032 15.958432 15.957905 15.957389 15.958212 15.955684 15.955727 15.954840 15.956295 15.955951 15.954478 15.956510 15.956335 15.954895 15.955700 15.954752 15.956203 15.955655 15.953966 2.260220 2.544815 1.948236 2.093101 1.473997 1.512231 1.517824 1.776510 1.645974 1.647505 1.603950 1.600804 1.677682 1.686168 1.563350 1.597145 1.487899 1.425634 1.520377 1.463999 1.452831 1.551296 1.468041 1.195605 1.052690 1.305546 1.230473 1.392538 1.298995 1.347436 1.327050 1.500625 1.381871 1.383728 1.325115 1.322778 1.230160 1.255451 1.455349 1.390761 1.688689 1.804284 1.385356 1.435005 1.401340 1.314092 1.074506 1.046110 1.487662 1.626442 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1.17439 0.81405 0.75181 0.55720 0.91588 0.92659 0.76930 0.06630 0.17280 0.24691 1.17442 0.81416 0.75604 0.51819 0.91176 0.93030 0.76033 0.01773 0.10085 0.24018 1.17442 0.81415 0.75600 0.52300 0.91599 0.92877 0.75756 0.03730 0.08872 0.23206 1.17442 0.81418 0.75520 0.53365 0.93198 0.90631 0.76396 0.14558 -0.02378 0.23935 0.51224 0.18816 0.51760 0.24713 0.51506 0.24818 0.51561 0.24967 0.49652 0.19019 0.50685 0.20902 0.51369 0.25881 0.50952 0.22410 0.46818 0.15187 0.51439 0.28014 0.51081 0.24426 0.51698 0.26010 0.51134 0.17634 0.51641 0.25915 0.51624 0.25827 0.51604 0.25605 0.51653 0.25443 0.51493 0.24000 0.51612 0.25901 0.51590 0.25698 0.51576 0.25475 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 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.454305 -0.270139 -0.112417 -0.300350 -0.286567 -0.224307 -0.028192 -0.413425 -0.437911 0.187784 0.566155 -0.386196 -0.564452 -0.436670 -0.406093 0.509321 -0.232705 -0.256084 -0.240248 -0.421843 -0.395225 -0.223972 -0.227980 -0.240847 0.299601 0.235264 0.236761 0.234723 0.313283 0.284138 0.227493 0.266386 0.379955 0.205471 0.244926 0.222921 0.312318 0.224439 0.225494 0.227912 0.229041 0.245070 0.224863 0.227120 0.229490 0.00000 -6.20768300e-01 -1.68849585e+00 1.96294360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5778 -4.2917 0.4989 4.5997 -133.2612 -141.5759 -142.6927 -1.3630 -5.7630 -7.7530 5.9154 -2.3993 -3.5161 -1.3630 -5.7630 -7.7530 -65.0797 -11.0717 21.3244 -12.3884 -19.5721 -3.8032 16.2146 0.9760 6.3991 -16.1183 -13886.6297 -1431.2418 -692.0157 7.4239 -408.7984 352.2229 8.8390 -50.3669 25.9857 -2593.0385 -2847.3736 -350.7620 -121.2732 26.4260 70.6694 0 -1049.9281182 7.793E-9 1.358E-5 4.3979444,-1.7838135,-2.6141309,-1.0133221,-4.2846443,-5.7641963 C01 [X(C19H21N3O2)] -0.6207683 -1.6884959 0.1962944 @ 0.000030739 -0.000004197 -0.000037149 0.000012921 -0.000015528 0.000012854 -0.000018571 -0.000002576 0.000003532 -0.000001465 -0.000024333 -0.000018332 0.000004778 0.000001107 -0.000025359 0.000003212 -0.000002244 -0.000058395 -0.000018163 0.000020897 0.000071786 0.000002049 -0.000011646 0.000062294 0.000017088 -0.000013431 -0.000001737 0.000003775 0.000024040 -0.000001903 0.000009116 -0.000000989 -0.000007279 -0.000014840 -0.000006274 0.000007418 -0.000012197 -0.000008457 0.000000069 -0.000022338 0.000006952 -0.000002164 0.000008848 -0.000002855 -0.000013036 -0.000006493 0.000010244 0.000007941 0.000016228 0.000000126 -0.000018461 -0.000018952 0.000008768 -0.000001126 0.000009421 -0.000014286 0.000005178 0.000007040 -0.000008478 0.000003315 0.000009501 0.000004701 -0.000003865 -0.000001416 0.000004280 0.000001043 -0.000002896 -0.000000893 0.000008320 -0.000003587 0.000004292 0.000002431 -0.000003153 -0.000000112 0.000009685 -0.000002797 -0.000004564 -0.000015620 -0.000004265 0.000001562 -0.000000995 -0.000000113 -0.000002812 -0.000000357 -0.000000001 0.000003453 0.000001313 -0.000001112 -0.000011515 0.000012249 0.000002798 -0.000000320 0.000001371 0.000004280 0.000002229 -0.000004250 -0.000015721 0.000016772 0.000011468 0.000002716 0.000009562 -0.000008112 0.000006128 0.000005197 0.000000991 0.000006628 -0.000005807 -0.000005825 0.000000366 0.000005009 0.000003519 -0.000004315 -0.000005126 -0.000005739 0.000000318 0.000002971 -0.000001328 -0.000002331 0.000003675 -0.000006723 -0.000002448 0.000004609 -0.000003804 -0.000000396 -0.000000229 0.000008168 -0.000001083 0.000001567 -0.000001952 -0.000000520 0.000002558 0.000006285 0.000001223 0.000002104 0.000002279 302.2221999999998 AuxInfo=1/0/N:24,19,22,23,17,18,20,21,14,15,13,12,9,16,11,6,8,10,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,23.1/rA:45OO1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5s6;s3s6;s2s3s7;s8;s3;s12;s11;s11;s13;s14;s15;s17s18;s16;s16;s20;s21;s22s23;s6;s8;s9;s9;s4;s5;s12;s12;s1;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000289932 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:24,19,22,23,17,18,20,21,14,15,13,12,9,16,11,6,8,10,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,23.1/rA:45OO1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5s6;s3s6;s2s3s7;s8;s3;s12;s11;s11;s13;s14;s15;s17s18;s16;s16;s20;s21;s22s23;s6;s8;s9;s9;s4;s5;s12;s12;s1;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22689.inp" -scrdir="/scratch/" chk=000289932-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289932 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000509 0.000099 0.097419 0.025775 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.677335e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1934.1571511177 282 660 282 86 86 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 45 45 45 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 0 302.2221999999998 AuxInfo=1/0/N:24,19,22,23,17,18,20,21,14,15,13,12,9,16,11,6,8,10,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,23.1/rA:45OO1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5s6;s3s6;s2s3s7;s8;s3;s12;s11;s11;s13;s14;s15;s17s18;s16;s16;s20;s21;s22s23;s6;s8;s9;s9;s4;s5;s12;s12;s1;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.842840 0.000000 3.491081 2.367639 0.000000 2.422522 3.276817 3.280710 0.000000 3.490996 4.455838 3.711651 1.451461 0.000000 2.548281 3.674277 2.421239 2.437846 2.407771 0.000000 1.450183 2.490213 2.368777 1.504083 2.415025 1.561972 0.000000 3.421638 4.819259 3.621857 2.398504 1.517765 1.558248 2.473680 0.000000 3.671126 3.613955 1.479996 3.287536 3.180535 1.562946 2.466193 2.597724 0.000000 2.422512 1.268428 1.374030 2.538701 3.470879 2.466002 1.543914 3.647857 2.391773 0.000000 3.765358 5.851667 4.956177 3.254899 2.521924 2.608628 3.363587 1.526046 3.932480 4.782165 0.000000 4.793309 2.945283 1.468424 4.612511 5.026361 3.834552 3.787281 4.992683 2.593364 2.495606 6.371469 0.000000 5.304120 3.617691 2.519370 5.734600 6.213813 4.537828 4.612377 5.908027 3.393794 3.363370 7.131892 1.558323 0.000000 5.178391 7.199406 6.116985 4.437956 3.406551 3.839042 4.725998 2.535652 4.942825 6.091283 1.418340 7.467253 8.256682 0.000000 3.223727 5.798498 5.387017 3.508736 3.329274 3.069258 3.408897 2.581995 4.600977 4.916138 1.419727 6.840715 7.441732 2.441689 0.000000 6.751843 4.740149 3.852352 7.064160 7.525814 6.004374 6.045988 7.306078 4.745070 4.694300 8.587792 2.541099 1.520717 9.666857 8.950304 0.000000 5.970961 8.282331 7.380534 5.514587 4.632605 5.018161 5.793339 3.845772 6.236145 7.241896 2.463463 8.762016 9.468468 1.411649 2.828219 10.911394 0.000000 4.381255 7.096697 6.787113 4.794208 4.571776 4.454819 4.776922 3.872911 5.968212 6.283974 2.457420 8.234586 8.767611 2.814161 1.413743 10.283031 2.442353 0.000000 5.644919 8.241304 7.673037 5.665643 5.114971 5.271581 5.818015 4.373455 6.675461 7.327890 2.848478 9.104703 9.700438 2.446501 2.455240 11.194732 1.414314 1.413334 0.000000 7.837462 6.021422 4.749079 8.017749 8.272996 6.729387 7.033147 7.928415 5.333769 5.799074 9.218339 3.461120 2.559537 10.164426 9.713711 1.418357 11.424850 11.027369 11.823981 0.000000 7.248638 4.868697 4.617243 7.595784 8.242472 6.905516 6.655091 8.218712 5.760240 5.172114 9.508983 3.297623 2.551455 10.664181 9.776551 1.419725 11.904040 11.116707 12.114128 2.439568 0.000000 9.153927 7.145709 6.043748 9.276656 9.545281 8.109049 8.350986 9.276102 6.690114 7.048021 10.597293 4.669787 3.860700 11.524895 11.111336 2.463268 12.802509 12.433293 13.226498 1.413704 2.822129 0.000000 8.652834 6.202209 5.939209 8.912569 9.517633 8.254814 8.033271 9.524696 7.034248 6.539544 10.850338 4.548367 3.853861 11.967649 11.165165 2.462461 13.231539 12.511499 13.485783 2.820519 1.412543 2.444266 0.000000 9.518646 7.226618 6.553432 9.680572 10.112929 8.790369 8.795078 10.003503 7.439418 7.369370 11.348489 5.119287 4.370301 12.365132 11.778343 2.850045 13.649568 13.121885 14.003891 2.449746 2.450524 1.413855 1.414761 0.000000 2.601094 4.153034 3.057327 3.299849 3.348393 1.100280 2.197173 2.236157 2.210691 3.066370 2.730017 4.364976 4.718492 3.942204 2.862914 6.221110 4.931298 4.118176 5.007173 6.914127 7.175866 8.323007 8.540811 9.051729 0.000000 4.447030 5.512959 3.913236 3.274096 2.125089 2.208842 3.371250 1.106690 2.661638 4.281490 2.146310 5.112330 6.049902 2.598457 3.441468 7.352333 4.001531 4.591564 4.821204 7.791247 8.370722 9.105910 9.606212 9.939706 2.839477 0.000000 4.302595 4.294738 2.134348 4.317587 4.163930 2.223014 3.324670 3.299729 1.105769 3.169445 4.435157 2.832602 3.154374 5.344036 5.060376 4.463521 6.570000 6.341699 7.005493 4.859443 5.651166 6.248280 6.881978 7.140478 2.382113 3.203989 0.000000 4.471498 4.291865 2.131742 3.480335 2.999024 2.223427 3.118116 2.607116 1.109122 3.099410 4.067524 2.971620 4.022062 4.850877 5.008679 5.182976 6.229278 6.352235 6.877765 5.608957 6.203855 6.884929 7.377427 7.678214 3.039632 2.297298 1.789992 0.000000 2.368052 3.773538 4.185852 1.031277 2.049133 3.106613 2.077019 2.929277 4.195604 3.255322 3.324413 5.525720 6.559042 4.487302 3.245359 7.912942 5.353701 4.359802 5.303443 8.924326 8.379475 10.188868 9.713056 10.547622 3.758629 3.914051 5.165517 4.455447 0.000000 4.211545 4.565885 3.567844 2.028918 1.031258 2.853136 2.935294 2.118758 3.107203 3.585651 3.355683 4.692127 6.023209 4.055669 4.308006 7.210212 5.361917 5.551967 6.000648 7.878678 7.921028 9.085043 9.120772 9.652708 3.905115 2.271440 4.123661 2.617116 2.814424 0.000000 5.596934 3.922187 2.108601 5.056783 5.189205 4.212225 4.427206 5.143134 2.752842 3.330662 6.597846 1.106224 2.198398 7.540091 7.268647 2.781806 8.892306 8.663570 9.396219 3.280031 3.680114 4.415388 4.719602 5.029592 4.825073 5.029209 2.912075 2.740701 6.043660 4.675452 0.000000 5.006793 2.621708 2.087285 4.727006 5.337259 4.489628 4.076308 5.581328 3.441407 2.612437 6.964978 1.104374 2.185160 8.109487 7.362304 2.779324 9.398471 8.761554 9.691767 3.882098 3.038850 4.883915 4.241955 5.035234 5.102666 5.799915 3.861648 3.743890 5.583082 4.964942 1.790236 0.000000 0.999004 2.275375 3.590869 2.888922 4.160441 3.296229 1.981798 4.282346 4.136785 2.331589 4.742784 4.701040 5.144679 6.154281 4.196728 6.501142 6.952411 5.295167 6.590948 7.700581 6.815045 8.951761 8.199616 9.175057 3.398308 5.269583 4.764852 4.965133 2.832569 4.759583 5.620825 4.728482 0.000000 5.411756 4.276262 2.765222 5.930310 6.227750 4.303959 4.727259 5.662390 3.145352 3.759268 6.799785 2.189037 1.106708 7.839963 7.152941 2.168779 9.016917 8.427503 9.283342 2.683068 3.436849 4.084175 4.614111 4.876187 4.314972 5.704827 2.563187 3.813102 6.757633 6.092125 2.550415 3.095401 5.427144 0.000000 4.806262 3.119152 2.734921 5.635116 6.332232 4.573997 4.395224 6.053318 3.754248 3.131384 7.153201 2.166256 1.105396 8.383429 7.252165 2.173101 9.514631 8.535115 9.586111 3.396863 2.741211 4.586903 4.122497 4.880047 4.634254 6.381604 3.608437 4.568749 6.335928 6.291063 3.088802 2.495421 4.505079 1.785659 0.000000 5.840209 7.532434 6.196302 4.764932 3.502499 4.132749 5.144500 2.719880 4.941357 6.364602 2.177967 7.444896 8.317104 1.097703 3.436612 9.646973 2.174559 3.911833 3.438914 10.030481 10.690590 11.347997 11.935452 12.239844 4.397051 2.340575 5.327366 4.616343 4.985545 3.889879 7.356584 8.113549 6.784826 7.882909 8.583314 0.000000 2.223630 4.949189 4.859458 3.114108 3.387745 2.776030 2.739698 2.812884 4.329697 4.199582 2.188371 6.298961 6.825121 3.441182 1.095601 8.339117 3.923712 2.171817 3.441294 9.213885 9.068955 10.601261 10.474019 11.175858 2.512601 3.827218 4.821383 4.923786 2.806549 4.365905 6.869780 6.744529 3.170674 6.629904 6.507471 4.350874 0.000000 7.051911 9.295717 8.280939 6.457664 5.454559 5.962461 6.807146 4.712171 7.070762 8.225509 3.453043 9.623427 10.351283 2.176993 3.924154 11.762232 1.095951 3.437853 2.180901 12.195233 12.797591 13.555030 14.099296 14.453796 5.901760 4.677821 7.362091 6.953509 6.322930 6.079199 9.666952 10.284882 8.033071 9.858969 10.462161 2.501335 5.019658 0.000000 4.523885 7.348512 7.324903 5.339010 5.363984 5.106976 5.219562 4.753493 6.649322 6.681150 3.446732 8.758386 9.190397 3.910236 2.174332 10.710715 3.436778 1.096084 2.177966 11.528982 11.471570 12.932229 12.879708 13.559543 4.665091 5.561052 6.999707 7.151242 4.776205 6.377180 9.292879 9.233010 5.332525 8.885915 8.834635 5.007907 2.490822 4.345762 0.000000 6.556112 9.229735 8.740214 6.685499 6.173187 6.338769 6.843687 5.469261 7.750700 8.359021 3.944371 10.172667 10.725632 3.441022 3.448286 12.225742 2.182098 2.182065 1.095894 12.853264 13.142626 14.259845 14.520485 15.043679 6.013610 5.894010 8.043899 7.966103 6.246473 7.060978 10.479733 10.757262 7.470627 10.288545 10.576674 4.345174 4.344177 2.515633 2.512701 0.000000 7.783010 6.306493 4.687361 7.925111 8.015759 6.385139 6.927537 7.511534 4.963360 5.869456 8.754506 3.597957 2.765081 9.602391 9.325506 2.178739 10.845171 10.602588 11.307418 1.097666 3.435545 2.177355 3.918154 3.441991 6.510481 7.267824 4.327147 5.187228 8.851527 7.634597 3.261377 4.277353 7.783894 2.456034 3.706259 9.420905 8.923777 11.561806 11.157451 12.323506 0.000000 6.688820 4.172471 4.445279 7.145604 7.958403 6.710241 6.225745 8.046647 5.748365 4.710652 9.290214 3.311948 2.750192 10.522005 9.440335 2.179194 11.725671 10.766049 11.840290 3.434714 1.097371 3.919471 2.177467 3.443262 6.995173 8.335233 5.790079 6.277328 7.845014 7.711152 3.947970 2.810301 6.138855 3.772941 2.561568 10.633978 8.654010 12.666797 11.050208 12.854082 4.343216 0.000000 10.008683 8.121620 6.834004 10.066683 10.216580 8.776139 9.158497 9.873109 7.315220 7.927537 11.181732 5.507696 4.736554 12.019398 11.768974 3.453018 13.294174 13.070256 13.787175 2.178457 3.918098 1.095987 3.438864 2.179301 8.967058 9.599919 6.786007 7.425130 11.005602 9.721331 5.108423 5.815806 9.872508 4.777930 5.527726 11.774468 11.327609 13.989179 13.611788 14.812808 2.504239 5.015430 0.000000 9.182233 6.600747 6.669241 9.463937 10.170794 9.014818 8.638654 10.285615 7.868556 7.110825 11.605524 5.324081 4.726864 12.765902 11.859545 3.452107 14.021572 13.202645 14.227143 3.916382 2.176550 3.438559 1.095879 2.179931 9.324453 10.431177 7.800589 8.223459 10.212221 9.780769 5.571180 4.838072 8.633251 5.570281 4.833893 12.765803 11.115479 14.915410 13.523330 15.256757 5.014008 2.503841 4.346363 0.000000 10.594292 8.245899 7.621622 10.719287 11.143054 9.871800 9.867852 11.061889 8.503157 8.429029 12.421330 6.175375 5.466010 13.420089 12.868581 3.945771 14.714312 14.214771 15.088417 3.443740 3.444062 2.181516 2.182319 1.095732 10.143078 10.970290 8.201265 8.697028 11.588637 10.647392 6.032257 6.038927 10.228490 5.952443 5.955966 13.265923 12.268339 15.504494 14.654981 16.130415 4.347637 4.348621 2.513184 2.513865 0.000000 C19H21N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:24,19,22,23,17,18,20,21,14,15,13,12,9,16,11,6,8,10,7,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,23.1/rA:45OO1NNNCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s5s6;s3s6;s2s3s7;s8;s3;s12;s11;s11;s13;s14;s15;s17s18;s16;s16;s20;s21;s22s23;s6;s8;s9;s9;s4;s5;s12;s12;s1;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7226137 0.0857220 0.0816641 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= 17391 NPrTT= 88977 LenC2= 13961 LenP2D= 43575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.27D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 265 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1049.55203439083 -1049.49633196274 0.055702428087 -1049.78028383456 -0.283951871822 -1049.73304949759 0.047234336972 -1049.89659277631 -0.163543278716 -1049.92662093575 -0.030028159448 -1049.92765692340 -0.001035987646 -1049.92781172031 -0.000154796912 -1049.92781561117 -0.000003890857 -1049.92804062515 -0.000225013978 -1049.92804631018 -0.000005685034 -1049.92804356053 0.000002749647 -1049.92804715716 -0.000003596620 -1049.92804730037 -0.000000143215 -1049.92804730357 -0.000000003201 -1049.92804730402 -0.000000000445 -1049.92804730399 0.000000000021 -1049.92804730405 -0.000000000054 -1049.92804730 18 1.044714745992e+03 -6.313388104072e+03 2.284588159658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.35D+02 7.42D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.13D+02 2.23D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 4.06D-01 8.22D-02. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.28D-04 9.04D-04. 95 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 2.72D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.79D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.68D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 645 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.532 -9.361 211.348 -21.501 -16.799 145.947 469.388 -23.939 451.458 -48.575 -53.753 267.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6701.300S 2018-04-13T00:31:49.000+02:00 -18.77728 -18.74755 -14.04829 -14.01841 -14.01425 -10.00227 -9.99719 -9.95994 -9.94745 -9.94717 -9.92889 -9.92126 -9.91242 -9.91232 -9.91117 -9.91025 -9.91020 -9.90960 -9.90789 -9.90456 -9.90371 -9.90365 -9.90242 -9.89668 -0.97512 -0.94275 -0.90224 -0.88006 -0.78343 -0.77681 -0.74705 -0.73662 -0.71104 -0.68127 -0.67787 -0.67117 -0.66391 -0.64886 -0.60951 -0.57986 -0.55609 -0.55035 -0.53938 -0.52945 -0.52089 -0.51391 -0.48736 -0.47448 -0.46677 -0.45609 -0.45057 -0.44416 -0.42794 -0.42038 -0.41231 -0.40829 -0.40457 -0.39781 -0.39003 -0.38359 -0.37617 -0.37092 -0.36771 -0.36411 -0.36055 -0.35304 -0.34752 -0.33931 -0.32998 -0.32263 -0.31902 -0.31713 -0.30570 -0.30254 -0.29924 -0.29754 -0.29013 -0.26320 -0.23192 -0.23007 -0.22511 -0.22292 -0.22169 -0.21502 -0.21016 -0.18040 -0.04500 -0.04244 -0.03877 -0.03561 -0.03364 0.04324 0.04630 0.05154 0.07330 0.07912 0.08123 0.08361 0.09025 0.09392 0.10119 0.10165 0.11410 0.11697 0.12130 0.12532 0.12790 0.13393 0.13456 0.13944 0.14564 0.14752 0.14905 0.15557 0.15844 0.16275 0.16953 0.17510 0.18283 0.18449 0.19129 0.20078 0.20407 0.20913 0.21171 0.21785 0.22749 0.23081 0.24342 0.24829 0.25037 0.25380 0.25775 0.26823 0.27637 0.28142 0.28396 0.28804 0.29261 0.30355 0.30850 0.31236 0.32067 0.32428 0.32750 0.33680 0.34388 0.34734 0.35010 0.35179 0.36271 0.36302 0.36696 0.36783 0.37524 0.38014 0.38380 0.38903 0.39606 0.40055 0.40318 0.40349 0.40554 0.40791 0.41441 0.41757 0.42197 0.43041 0.43366 0.43632 0.44358 0.44721 0.45535 0.46652 0.47776 0.48226 0.48756 0.49249 0.50002 0.50780 0.51347 0.51678 0.54588 0.55437 0.55985 0.57912 0.58482 0.59236 0.60707 0.61713 0.61939 0.62659 0.63491 0.64988 0.65317 0.65944 0.66382 0.67021 0.69087 0.70359 0.72490 0.72683 0.73265 0.74068 0.75449 0.75987 0.76487 0.79098 0.81915 0.82896 0.85254 0.86856 0.87867 0.88522 0.89366 0.90237 0.91127 0.91729 0.92072 0.92837 0.93602 0.94464 0.95581 0.97930 0.99064 1.00909 1.01712 1.02867 1.03453 1.04621 1.06693 1.07425 1.08825 1.09725 1.11291 1.12368 1.13333 1.15153 1.16053 1.18382 1.20860 1.21874 1.23477 1.25345 1.27663 1.29561 1.31744 1.35890 1.40135 1.44971 1.46088 1.48441 1.50527 1.51649 1.54203 1.61000 1.69851 1.79295 22.30749 22.32688 22.43082 22.51044 22.52434 22.54943 22.55273 22.56208 22.57284 22.61634 22.63574 22.63893 22.67081 22.67358 22.68147 22.68940 22.70863 22.77190 22.78799 31.46961 31.48704 31.52552 41.55262 41.55487 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 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.454290 -0.270091 -0.112731 -0.300399 -0.286597 -0.224123 -0.028052 -0.413686 -0.437708 0.187871 0.566297 -0.386169 -0.564388 -0.436761 -0.406017 0.509031 -0.232656 -0.256118 -0.240249 -0.421637 -0.395143 -0.224034 -0.227925 -0.240854 0.299477 0.235310 0.236768 0.234668 0.313283 0.284107 0.227462 0.266403 0.379969 0.205478 0.244906 0.222930 0.312316 0.224430 0.225484 0.227907 0.229000 0.245056 0.224887 0.227087 0.229500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C C C C C C C C -0.074321 -0.270091 -0.112731 0.012884 -0.002490 0.075353 -0.028052 -0.178376 0.033728 0.187871 0.566297 0.107697 -0.114004 -0.213831 -0.093700 0.509031 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46.8422 66.8323 68.1291 93.1009 115.0362 124.0310 191.9868 222.5290 234.4868 255.4875 269.8359 284.5176 302.1923 331.8333 346.7909 361.9034 377.2788 403.7979 406.4225 472.2748 493.4005 502.7124 513.9652 536.0026 584.7913 612.9026 616.8789 618.0661 626.5317 669.4720 684.3676 705.5152 707.4940 711.9242 721.3573 751.2389 759.2831 771.9415 788.0090 792.1955 821.9368 827.2281 855.9544 860.4853 909.7269 920.1648 933.9111 943.8081 965.1554 978.0568 983.7618 989.6370 990.0034 995.4135 1002.9858 1006.9000 1012.0576 1013.5400 1023.3333 1027.0978 1032.1756 1038.5637 1056.4658 1060.6041 1087.3381 1093.7916 1130.7942 1166.6017 1172.6904 1172.8945 1187.1834 1189.1309 1193.7522 1203.9297 1216.3747 1231.5219 1241.7550 1251.1687 1270.9927 1288.9497 1293.0278 1310.3948 1315.8394 1328.4663 1350.3837 1357.2374 1361.0147 1376.4188 1383.0541 1386.6415 1421.8635 1441.6168 1444.0743 1455.1990 1458.1100 1481.0830 1484.9864 1487.5550 1491.6043 1593.1254 1593.7075 1614.8128 1615.8430 1642.8169 2962.0856 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