Gaussian 09 GINC-KIMIK2068 CBGUSER 000288875 EM64L-G09RevD.01 14-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 254.2422999999999 0 1 AuxInfo=1/0/N:12,13,11,9,10,6,7,14,8,16,17,18,19,4,15,5,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:15.3,19.1/rA:48S1ONCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s5;s5;s8;s1s3s14;s3;s3;s2s16;s2s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27565.inp" -scrdir="/scratch/" chk=000288875.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 000288875 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 15 18 19 15 16 17 5 6 7 20 8 12 13 9 21 22 10 23 24 14 25 26 11 27 28 11 29 30 31 32 33 34 35 36 37 38 15 39 40 18 41 42 19 43 44 45 46 47 48 1.6696 1.4445 1.4388 1.3553 1.4905 1.4895 1.5674 1.5438 1.543 1.1185 1.5504 1.5437 1.5408 1.5354 1.1057 1.1065 1.5351 1.1076 1.106 1.5357 1.1067 1.1121 1.5346 1.1057 1.1068 1.5345 1.1068 1.1061 1.1055 1.1069 1.0946 1.0942 1.0958 1.0946 1.0962 1.0949 1.5018 1.1104 1.1166 1.5357 1.119 1.1139 1.5398 1.1157 1.1117 1.1054 1.1044 1.1043 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 18 15 15 16 5 5 5 6 6 7 4 4 4 8 8 12 4 4 4 9 9 21 4 4 4 10 10 23 5 5 5 14 14 25 6 6 6 11 11 27 7 7 7 11 11 29 9 9 9 10 10 31 5 5 5 33 33 34 5 5 5 36 36 37 8 8 8 15 15 39 1 1 3 3 3 3 18 18 41 3 3 3 19 19 43 2 2 2 16 16 45 2 2 2 17 17 47 2 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 16 17 17 6 7 20 7 20 20 8 12 13 12 13 13 9 21 22 21 22 22 10 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 3 14 14 18 41 42 41 42 42 19 43 44 43 44 44 16 45 46 45 46 46 17 47 48 47 48 48 112.9605 123.1434 124.272 112.0376 112.5322 112.4152 106.8555 109.3758 107.691 107.7193 109.9675 108.9887 109.1201 110.1285 110.3707 108.2261 111.1605 110.2157 109.9655 109.517 109.4781 106.3862 111.2892 109.9886 110.3122 109.7333 109.4073 105.9695 113.9887 109.183 109.1225 110.162 108.6736 105.3468 111.2298 109.8518 109.8463 109.9572 109.7484 106.0768 111.4403 109.8168 109.7161 109.7654 109.9123 106.0464 110.9523 110.0685 109.794 110.0538 109.7349 106.1226 111.4538 111.8782 111.0959 107.8945 106.992 107.2886 111.8011 111.6442 111.5501 107.0425 107.0459 107.4848 110.6798 110.7463 109.2234 112.0499 109.1902 104.7488 120.6211 118.9513 120.405 109.3707 111.6068 108.2366 110.3453 110.7331 106.5041 109.3986 108.3104 111.6078 109.856 110.6802 106.9237 110.6168 102.2196 109.2268 112.1102 112.125 110.0828 110.3447 109.3348 102.4504 112.0598 112.053 110.1658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 18 18 18 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 6 7 7 7 20 20 20 5 5 5 7 7 7 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 12 12 12 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 39 39 40 40 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 2 2 2 2 2 2 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 45 46 17 47 48 1 14 1 14 18 41 42 18 41 42 19 43 44 19 43 44 8 12 13 8 12 13 8 12 13 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 14 25 26 14 25 26 14 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 15 39 40 15 39 40 15 39 40 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 1 3 1 3 1 3 2 45 46 2 45 46 2 45 46 2 47 48 2 47 48 2 47 48 -58.5308 -178.0648 65.344 58.5948 -65.089 178.064 4.5491 -177.199 175.3856 -6.3625 116.2503 -6.1371 -123.0229 -55.5876 -177.975 65.1392 -115.9191 124.3563 6.913 55.81 -63.9146 178.6421 -61.3814 59.4311 177.4247 62.6512 -176.5363 -58.5428 -179.3808 -58.5683 59.4252 -176.9821 -55.3611 61.6157 57.3196 178.9406 -64.0825 -59.4764 62.1445 179.1214 177.2461 -60.9281 55.6115 -56.9883 64.8375 -178.6229 59.7898 -178.3843 -61.8448 -176.4289 59.9117 -54.7471 63.4469 -60.2126 -174.8713 -55.9875 -179.6469 65.6943 177.1947 -61.9037 57.9753 -62.0914 58.8102 178.6891 58.6395 179.5411 -60.58 -170.1491 69.9615 -50.3201 68.9028 -50.9867 -171.2683 -51.6773 -171.5668 68.1516 -57.0132 -178.9887 64.695 -179.041 58.9836 -57.3328 64.6736 -57.3019 -173.6182 56.4036 -65.4461 178.3701 -65.5704 172.5799 56.3961 178.5634 56.7137 -59.4701 -171.4089 -46.514 68.3453 -48.2804 76.6145 -168.5262 66.6614 -168.4437 -53.5843 55.1231 177.1828 -66.3496 177.0374 -60.9029 55.5647 -66.6421 55.4177 171.8852 -54.8401 -176.9084 66.6673 67.0394 -55.0289 -171.4532 -176.693 61.2387 -55.1856 -93.8977 87.8215 141.9501 -36.3308 26.3678 -151.913 55.3934 168.78 -66.7991 178.5323 -68.081 56.3399 -63.8009 49.5857 174.0067 -55.8512 66.2402 -169.3231 62.9185 -174.9902 -50.5535 -179.2334 -57.1421 67.2946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 15576 NPrTT= 75951 LenC2= 13972 LenP2D= 43722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.54D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00203 0.00256 0.00330 0.00388 0.00467 0.00490 0.00575 0.00587 0.00620 0.00688 0.00979 0.01513 0.01650 0.01795 0.01921 0.02042 0.03176 0.03378 0.03425 0.03664 0.03863 0.04113 0.04185 0.04289 0.04474 0.04644 0.04748 0.04813 0.04875 0.04947 0.04991 0.05084 0.05242 0.05278 0.05336 0.05420 0.05466 0.05475 0.05494 0.05615 0.05674 0.05731 0.05833 0.06099 0.06157 0.06327 0.06699 0.07995 0.08074 0.08134 0.08175 0.08194 0.08524 0.08769 0.08829 0.08930 0.08984 0.09030 0.09182 0.09209 0.10873 0.11599 0.11738 0.12024 0.12104 0.12560 0.12737 0.13274 0.14629 0.14759 0.15743 0.15950 0.15974 0.16007 0.16041 0.16154 0.16412 0.16509 0.16554 0.16787 0.20625 0.21246 0.21598 0.22330 0.23376 0.24669 0.25344 0.27046 0.27389 0.27533 0.27604 0.27693 0.28387 0.28629 0.28660 0.28828 0.28878 0.29035 0.29406 0.29960 0.31485 0.31677 0.31805 0.31935 0.31995 0.32146 0.32373 0.32404 0.32511 0.32579 0.32770 0.32930 0.32935 0.32942 0.32962 0.32995 0.33024 0.33042 0.33068 0.33091 0.33099 0.33156 0.33188 0.33261 0.33489 0.33825 0.34150 0.34242 0.34265 0.34367 0.34426 0.35403 0.36834 0.38232 0.39133 0.53116 0.54963 RFO step: Lambda=-2.08464140D-07. 1 2 3 0.00163813 0.00000144 0.00000000 0.00000120 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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0.00016 0.00012 0.00025 0.00001 -0.00003 0.00010 0.00015 0.00010 0.00024 -0.00070 -0.00092 -0.00083 -0.00042 -0.00065 -0.00056 -0.00057 -0.00080 -0.00071 0.00084 0.00077 0.00069 0.00072 0.00064 0.00057 0.00057 0.00050 0.00042 -0.00343 -0.00354 -0.00355 -0.00329 -0.00341 -0.00342 -0.00325 -0.00337 -0.00338 0.00080 0.00078 0.00084 0.00086 0.00085 0.00091 0.00083 0.00082 0.00088 0.00023 0.00009 0.00011 0.00021 0.00007 0.00009 0.00021 0.00007 0.00009 0.00041 0.00053 0.00038 0.00056 0.00068 0.00054 0.00044 0.00056 0.00041 -0.00079 -0.00094 -0.00074 -0.00075 -0.00090 -0.00070 -0.00075 -0.00089 -0.00070 -0.00006 -0.00004 0.00000 0.00011 0.00013 0.00017 0.00014 0.00016 0.00020 -0.00018 -0.00011 -0.00016 -0.00027 -0.00020 -0.00025 -0.00018 -0.00011 -0.00017 -0.00153 0.00025 -0.00168 0.00010 -0.00163 0.00016 0.00011 0.00021 0.00008 0.00000 0.00010 -0.00003 0.00009 0.00019 0.00006 -0.00026 -0.00026 -0.00019 -0.00047 -0.00047 -0.00040 -0.00040 -0.00040 -0.00033 3.26122 2.79071 2.77229 2.60412 2.80551 2.80601 2.99343 2.93966 2.93787 2.10780 2.95352 2.94093 2.93906 2.92731 2.09174 2.09666 2.92753 2.09665 2.08865 2.94341 2.09417 2.09137 2.92104 2.09339 2.09779 2.92024 2.09815 2.09301 2.09278 2.09738 2.09047 2.08949 2.09133 2.08853 2.08736 2.09155 2.88271 2.09256 2.07927 2.90792 2.08677 2.09354 2.92210 2.09483 2.07691 2.08195 2.09889 2.10231 2.08355 1.91753 2.13588 2.19447 1.95272 1.99384 1.99441 1.83670 1.90230 1.86571 1.86042 1.92538 1.89950 1.91018 1.92124 1.92643 1.88034 1.95131 1.93344 1.90985 1.90713 1.89212 1.86765 1.95084 1.91720 1.92816 1.89844 1.90247 1.86445 2.01299 1.89866 1.91542 1.90672 1.86445 1.85952 1.94270 1.91823 1.90616 1.92547 1.90581 1.86365 1.95012 1.90361 1.91612 1.90362 1.92512 1.86303 1.93237 1.92621 1.90592 1.92641 1.90661 1.86491 1.94357 1.95736 1.92814 1.88180 1.87010 1.87935 1.93786 1.95728 1.93011 1.87585 1.87430 1.88526 1.94326 1.93408 1.90576 1.94971 1.85620 1.87128 2.14916 2.07214 2.06137 1.92053 1.88161 1.89344 1.94347 1.91587 1.90796 1.91790 1.89552 1.93832 1.90378 1.91226 1.89553 1.94174 1.84013 1.91576 1.93437 1.91800 1.91242 1.94399 1.92221 1.84471 1.91206 1.92927 1.91060 -1.01880 -3.11691 1.10790 1.01674 -1.10837 3.11273 -0.03459 -3.14116 3.08975 -0.01682 2.15804 0.03543 -2.02892 -0.96847 -3.09108 1.12776 -2.16220 2.03976 -0.04353 0.96369 -1.11753 3.08236 -0.98163 1.12793 -3.10450 1.22588 -2.94775 -0.89699 -3.02254 -0.91298 1.13778 -3.04019 -0.90849 1.14657 0.98842 3.12012 -1.10801 -1.01607 1.11563 -3.11250 3.04944 -1.12472 0.92775 -0.97949 1.12954 -3.10118 1.02843 3.13745 -1.09326 -2.98788 1.14657 -0.88165 1.19878 -0.94995 -2.97817 -0.87467 -3.02341 1.23156 3.05933 -1.11330 0.98337 -1.11176 0.99880 3.09547 0.98972 3.10028 -1.08624 -2.90067 1.28365 -0.82185 1.26028 -0.83858 -2.94408 -0.83793 -2.93679 1.24090 -0.99382 -3.13232 1.11179 -3.14053 1.00415 -1.03493 1.11296 -1.02554 -3.06462 0.98082 -1.12508 3.12246 -1.13907 3.03821 1.00256 3.11727 1.01137 -1.02428 -3.11081 -0.92936 1.12802 -0.96635 1.21510 -3.01071 1.03862 -3.06311 -1.00574 0.95727 3.09545 -1.14266 3.09160 -1.05341 0.99166 -1.14854 0.98964 3.03471 -0.95295 -3.09101 1.14657 1.15294 -0.98512 -3.03072 -3.08944 1.05568 -0.98992 -1.61121 1.49694 2.49930 -0.67573 0.46304 -2.71199 0.99095 3.03240 -1.13445 3.07626 -1.16547 0.95086 -1.09165 0.94980 3.06614 -0.98861 1.14238 -3.03392 1.08755 -3.06465 -0.95776 -3.12281 -0.99183 1.11506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.007766 0.001638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.706857e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 15 18 19 15 16 17 5 6 7 20 8 12 13 9 21 22 10 23 24 14 25 26 11 27 28 11 29 30 31 32 33 34 35 36 37 38 15 39 40 18 41 42 19 43 44 45 46 47 48 1.7258 1.4769 1.4671 1.378 1.4846 1.4849 1.584 1.5557 1.5547 1.1154 1.563 1.5563 1.5552 1.549 1.1069 1.1095 1.5492 1.1095 1.1053 1.5576 1.1082 1.1067 1.5457 1.1078 1.1101 1.5453 1.1103 1.1076 1.1075 1.1099 1.1063 1.1057 1.1067 1.1052 1.1046 1.1068 1.5254 1.1073 1.1003 1.5387 1.1043 1.1079 1.5463 1.1085 1.0991 1.1017 1.1107 1.1125 1.1026 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 18 15 15 16 5 5 5 6 6 7 4 4 4 8 8 12 4 4 4 9 9 21 4 4 4 10 10 23 5 5 5 14 14 25 6 6 6 11 11 27 7 7 7 11 11 29 9 9 9 10 10 31 5 5 5 33 33 34 5 5 5 36 36 37 8 8 8 15 15 39 1 1 3 3 3 3 18 18 41 3 3 3 19 19 43 2 2 2 16 16 45 2 2 2 17 17 47 2 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 16 17 17 6 7 20 7 20 20 8 12 13 12 13 13 9 21 22 21 22 22 10 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 40 39 40 40 3 14 14 18 41 42 41 42 42 19 43 44 43 44 44 16 45 46 45 46 46 17 47 48 47 48 48 109.8668 122.3703 125.7306 111.8925 114.2273 114.2722 105.2381 108.9925 106.903 106.5991 110.3109 108.8292 109.4598 110.0811 110.3778 107.7271 111.8072 110.7733 109.4231 109.272 108.4136 107.006 111.78 109.848 110.4763 108.7801 108.9942 106.8201 115.3459 108.7825 109.7396 109.2404 106.8302 106.5435 111.3034 109.9022 109.2251 110.3196 109.1979 106.7773 111.7461 109.0662 109.7801 109.0701 110.2987 106.7405 110.7159 110.3687 109.1988 110.372 109.2454 106.8481 111.3527 112.1519 110.4698 107.8254 107.1479 107.6802 111.0277 112.1467 110.5893 107.4777 107.388 108.0177 111.3229 110.8064 109.2013 111.7313 106.3589 107.2068 123.1483 118.7073 118.1116 110.0479 107.8027 108.4802 111.3632 109.7708 109.3088 109.8883 108.6108 111.0545 109.0875 109.5575 108.6019 111.2477 105.4312 109.7637 110.8289 109.8984 109.578 111.3881 110.1352 105.6967 109.5458 110.5343 109.4724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 18 18 18 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 6 6 6 7 7 7 20 20 20 5 5 5 7 7 7 20 20 20 5 5 5 6 6 6 20 20 20 4 4 4 12 12 12 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 39 39 40 40 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 2 2 2 2 2 2 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 19 19 19 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 45 46 17 47 48 1 14 1 14 18 41 42 18 41 42 19 43 44 19 43 44 8 12 13 8 12 13 8 12 13 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 14 25 26 14 25 26 14 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 15 39 40 15 39 40 15 39 40 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 1 3 1 3 1 3 2 45 46 2 45 46 2 45 46 2 47 48 2 47 48 2 47 -58.3739 -178.5799 63.4793 58.2562 -63.4991 178.3469 -2.0764 -179.9622 176.914 -0.9718 123.6414 2.0095 -116.2518 -55.4753 -177.1072 64.6315 -123.8907 116.85 -2.5105 55.1904 -64.069 176.5705 -56.1781 64.6876 -177.8172 70.2917 -168.8426 -51.3474 -173.1165 -52.2508 65.2444 -174.1994 -52.0597 65.6789 56.6319 178.7716 -63.4897 -58.2249 63.9148 -178.3465 174.7602 -64.3886 53.204 -56.096 64.7552 -177.6522 58.9573 179.8085 -62.5989 -171.2413 65.6498 -50.5543 68.6441 -54.4649 -170.669 -50.1479 -173.2569 70.539 175.4829 -63.5844 56.5465 -63.5104 57.4224 177.5533 56.8934 177.8261 -62.043 -166.2419 73.5028 -47.1365 72.1593 -48.096 -168.7353 -48.0574 -168.3127 71.0479 -56.9552 -179.4741 63.6942 -179.9515 57.5296 -59.3022 63.7558 -58.7631 -175.5948 56.1738 -64.4923 178.882 -65.2964 174.0375 57.4118 178.5815 57.9153 -58.7103 -178.1905 -53.1945 64.6736 -55.3247 69.6714 -172.4606 59.5518 -175.4522 -57.5841 54.851 177.3586 -65.4698 177.1291 -60.3633 56.8083 -65.8143 56.6932 173.8649 -54.5898 -177.0955 65.7032 66.074 -56.4316 -173.633 -177.0018 60.4926 -56.7088 -92.2275 85.7543 143.2958 -38.7224 26.6234 -155.3948 56.7708 173.7314 -65.0041 176.257 -66.7824 54.4821 -62.5519 54.4088 175.6733 -56.6284 65.4682 -173.8202 62.3387 -175.5647 -54.8531 -178.9011 -56.8045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.943766 6.093941 6.357763 6.062768 1.780594 1.786248 0.000000 5.092464 7.681028 5.263287 3.526472 2.207669 4.817945 4.097859 2.918083 6.079153 5.525684 6.428892 2.664810 1.105236 2.813372 4.288852 6.686139 5.381816 7.576046 6.486125 3.702251 4.956134 5.095946 4.390304 3.676507 3.864259 3.431861 6.970360 6.191207 5.628815 6.129590 7.419890 6.701091 2.423854 3.707373 2.979315 0.000000 4.744777 7.961950 5.559195 2.942153 2.221284 4.361956 2.820155 2.742424 5.417160 4.269082 5.358192 3.492120 1.104604 3.158306 4.390048 6.856706 5.976645 7.627738 6.871369 3.347865 4.890820 4.517943 2.994351 2.201540 3.798978 2.646650 6.383108 5.674211 4.541880 4.656819 6.331018 5.535974 3.714390 4.383476 3.831212 1.781860 0.000000 6.276692 8.656699 6.513232 2.703778 2.203288 4.204433 3.122539 3.520208 5.122288 4.279394 5.354493 2.849829 1.106828 4.106466 5.559747 7.933970 6.545966 8.604402 7.378790 2.474865 4.504976 4.769418 3.813473 2.566376 4.359970 3.819191 6.140918 5.030261 4.131877 4.912497 6.215705 5.857385 3.210817 3.865862 2.658201 1.782627 1.789287 0.000000 3.672582 5.092045 2.695454 4.363647 2.859993 4.908551 5.222490 2.208562 6.447253 6.689482 7.064800 2.854715 3.263973 1.107346 2.191798 4.149137 2.685917 5.079207 4.006679 4.972970 4.761279 4.734913 5.059933 5.316876 2.603517 3.088512 6.997398 6.861820 7.104566 7.374927 8.154248 7.018335 2.236344 3.205809 3.841873 2.790290 3.700558 4.233127 0.000000 2.765326 6.088219 3.331494 4.293890 2.918916 5.174173 4.627646 2.182687 6.596188 6.172982 6.827415 3.683614 2.717980 1.100287 2.117311 4.597890 3.983443 5.665141 5.196408 4.996517 5.397186 4.930380 4.325131 4.473119 3.090278 2.457425 7.298482 7.076445 6.670507 6.632424 7.918117 6.710228 3.336489 4.299941 4.536046 2.368787 2.610624 3.801328 1.776993 0.000000 2.498043 3.450953 2.103824 7.309165 6.379058 7.260184 7.576845 4.849610 8.568588 8.833250 8.817061 6.895133 6.989565 4.081418 2.562812 1.104282 3.397393 2.196594 3.866748 8.316819 7.368946 6.400590 6.762746 7.917160 4.676443 4.806921 8.746711 9.430935 9.685864 9.184346 9.853154 8.184515 6.629736 6.775355 7.994540 6.843920 6.808250 8.085690 4.559006 4.583274 0.000000 3.831243 2.766710 2.115225 7.880079 6.791842 7.751858 8.461734 5.404925 9.149956 9.756295 9.671172 6.904861 7.486223 4.466928 3.188086 1.107851 2.733378 2.179039 3.296320 8.779522 7.601210 7.011004 7.804177 8.826846 5.088221 5.711144 9.264193 9.912417 10.502541 10.267226 10.719376 9.155873 6.461042 6.669096 7.991220 7.165751 7.549060 8.549023 4.506827 5.126619 1.804389 0.000000 4.731830 2.758085 2.117612 6.638163 5.464350 6.481873 7.620959 4.463708 7.949061 8.903731 8.797754 5.069760 6.319754 3.673714 3.225544 2.731000 1.108522 3.292430 2.177378 7.332888 6.036350 6.023422 7.261123 8.021273 4.018578 5.215411 8.084950 8.507218 9.447193 9.637812 9.838954 8.539848 4.536375 4.710438 6.074018 5.934448 6.741058 7.243478 3.170470 4.573772 3.728044 2.535013 0.000000 4.406974 3.430207 2.141352 4.872812 3.731937 4.780805 5.944187 2.888462 6.284248 7.210729 7.158271 3.345753 4.740124 2.488730 2.686482 3.419284 1.099066 3.871512 2.176430 5.542194 4.352181 4.445466 5.704526 6.371299 2.421070 3.798932 6.529223 6.790961 7.696513 8.001119 8.204867 7.012933 2.990093 2.992735 4.390425 4.516277 5.255081 5.613486 1.985293 3.527698 4.228820 3.743113 1.792775 0.000000 4.925091 2.064183 3.436738 8.339632 7.661015 7.805830 8.796667 6.199076 8.949192 9.822044 9.398123 7.908494 8.652643 5.827262 4.516661 2.187918 3.862384 1.101715 3.332824 9.333001 7.722790 6.869185 8.005588 9.397546 5.571609 6.282308 8.804284 9.859632 10.694780 10.272946 10.329429 8.692169 7.777901 7.428291 8.994696 8.619727 8.648478 9.680193 6.096912 6.627146 2.593184 2.492304 4.074746 4.899715 0.000000 4.077590 2.126988 2.772860 6.708438 6.206874 6.140358 7.084162 4.748856 7.234849 8.047190 7.608674 6.635326 7.279799 4.723495 3.580372 2.182781 3.302523 1.110661 2.689894 7.738770 6.183855 5.151432 6.275722 7.746175 4.073359 4.717697 7.130366 8.184143 8.943563 8.489292 8.541334 6.889714 6.696812 6.169893 7.702339 7.422576 7.238749 8.268647 5.182104 5.563812 2.505619 3.098352 3.986916 4.101741 1.807594 0.000000 4.919760 2.124513 2.776195 5.220249 4.743695 4.463283 6.071432 3.661282 5.669562 7.006254 6.482125 4.732561 6.092717 3.993369 3.612740 3.303322 2.186273 2.693892 1.112494 6.077734 4.153358 3.725448 5.596441 6.827893 2.647815 4.113048 5.543235 6.443156 7.697445 7.727839 7.425922 6.061734 4.899983 4.017310 5.725395 6.260387 6.403565 6.931824 4.092687 5.065390 4.093981 3.992607 3.096688 2.492091 3.678081 2.494498 0.000000 6.060673 2.059886 3.439069 6.346407 5.679843 5.622861 7.444047 4.830824 6.840975 8.405045 7.884745 5.183143 6.976656 4.841836 4.557040 3.861467 2.191525 3.338236 1.102563 7.018620 5.003863 5.130599 7.126980 8.138859 3.903839 5.536787 6.661231 7.432203 8.955122 9.229467 8.795195 7.608728 5.110470 4.360490 6.092596 6.931965 7.482624 7.757621 4.526467 5.929500 4.898531 4.080405 2.487515 2.548036 4.113197 3.678437 1.808609 0.000000 0.4693618 0.1710833 0.1556155 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= 254 254 254 254 254 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 75951 LenC2= 13872 LenP2D= 43203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.59D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 253 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1153.60728070560 -1153.71240668273 -0.105125977130 -1153.99317647617 -0.280769793436 -1153.99433764161 -0.001161165441 -1154.00318887247 -0.008851230862 -1154.00452672140 -0.001337848934 -1154.00469429078 -0.000167569372 -1154.00471074935 -0.000016458576 -1154.00450935188 0.000201397476 -1154.00451343029 -0.000004078418 -1154.00451332699 0.000000103303 -1154.00451349970 -0.000000172709 -1154.00451351243 -0.000000012733 -1154.00451351351 -0.000000001080 -1154.00451351361 -0.000000000093 -1154.00451351361 0.000000000001 -1154.00451351 16 1.149534078282e+03 -6.098127605389e+03 2.096951330466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 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. 5.60752345e-01 4.20128575e-01 -1.35475198e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001948608 -0.012262166 0.039889809 -0.009974571 0.015240637 -0.010200183 -0.005253207 0.016076966 -0.016472226 -0.003341819 -0.001042386 -0.000048698 0.003151743 -0.000415120 -0.003641779 0.001211487 0.000939900 -0.005527706 0.002678870 -0.005034983 0.001931303 0.006260995 0.004074712 0.004432199 -0.000597792 0.007277418 -0.002179021 0.002969489 -0.000364197 0.007383115 0.005179222 0.004178004 0.001717710 0.000247426 -0.000599307 0.000250670 -0.001916888 -0.001758743 0.003053415 0.003476750 -0.014578609 -0.006918005 -0.001942158 -0.009261938 -0.004828576 -0.008692893 -0.003672469 0.007492912 0.002192918 -0.007178094 -0.006299499 -0.009675581 0.002485230 0.002173309 -0.001130683 0.002008316 -0.011001829 -0.002133850 0.000877228 0.001432591 0.000914769 0.001164481 -0.000157394 0.000523433 0.001270882 0.001986518 0.001247162 0.002228972 0.000101976 0.000767593 0.000337136 -0.000078527 -0.001457011 -0.000468971 -0.001849091 -0.004181824 -0.002041747 -0.003280751 -0.000227705 0.001797707 -0.000495633 0.001195489 -0.001928272 -0.000532085 0.000669795 -0.000530161 -0.002279065 0.000561130 -0.000018814 0.001394669 0.001426557 0.000930152 0.000172552 -0.002163157 -0.000204637 0.000621187 -0.004552634 -0.004714667 -0.002321449 -0.003081086 0.005719428 -0.002417973 0.006052369 -0.002014703 -0.003070512 -0.005068391 -0.004078280 -0.002694449 0.000010059 -0.001304801 0.005433944 0.006635509 -0.000543590 -0.003943024 -0.000817937 0.002525954 0.001414779 -0.004502753 0.010150008 -0.000334807 0.008227658 -0.000628118 -0.009881369 0.004084088 0.003154466 -0.000903864 0.002615433 0.003309714 0.003048942 -0.005141696 0.003719463 0.005177615 0.000912790 -0.004488034 0.006525671 0.002029249 -0.002649011 0.005357231 0.006480049 -0.002856386 0.000994574 0.006080212 -0.004828572 -0.000629176 0.039889809 0.005874749 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.01652549180 -1154.01656720898 -0.000041717181 -1154.01656724903 -0.000000040049 -1154.01664764178 -0.000080392754 -1154.01664803414 -0.000000392362 -1154.01664590543 0.000002128717 -1154.01665097064 -0.000005065213 -1154.01665100493 -0.000000034287 -1154.01665100593 -0.000000001000 -1154.01665100596 -0.000000000031 -1154.01665100594 0.000000000021 -1154.01665101 11 1.148903101132e+03 -6.042885425937e+03 2.069700873014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 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. (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 O O O O O O O O O O O O O O O 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0.87212 0.91959 0.23938 0.15950 0.24857 1.17426 0.81407 0.72148 0.66339 0.85281 0.90779 0.91464 0.06717 0.20133 0.18112 1.17462 0.81393 0.76431 0.59002 0.82257 0.75410 0.90663 0.18116 0.21372 0.03416 1.17428 0.81418 0.73529 0.61498 0.82149 0.86627 0.96300 0.11213 0.05573 0.19775 1.17429 0.81417 0.73450 0.63214 0.97037 0.89348 0.78327 0.21395 0.08441 0.08836 1.17441 0.81418 0.74646 0.60419 0.97231 0.88625 0.72841 0.21666 0.09438 0.06639 1.17441 0.81417 0.74578 0.60214 0.80149 0.85260 0.93326 0.11108 0.07879 0.18099 0.51475 0.31197 0.51751 0.28423 0.51513 0.28370 0.51426 0.28619 0.51815 0.26124 0.51859 0.27374 0.51325 0.23708 0.51515 0.28889 0.51347 0.29499 0.51349 0.29618 0.51504 0.28615 0.51529 0.28608 0.51333 0.29668 0.51262 0.28122 0.51320 0.27846 0.51063 0.27011 0.51323 0.27089 0.51239 0.25578 0.51099 0.27538 0.51438 0.26928 0.51133 0.20679 0.49903 0.24234 0.51082 0.25964 0.51094 0.24966 0.51445 0.24286 0.51458 0.25761 0.51185 0.28014 0.51154 0.29444 0.51453 0.26061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.071116 -0.238950 -0.039277 0.000560 0.415795 -0.471240 -0.478149 -0.465330 -0.413582 -0.411375 -0.381314 -0.781697 -0.802443 -0.498062 -0.255225 -0.355104 -0.388925 -0.303628 -0.294706 0.173280 0.198259 0.201174 0.199550 0.220610 0.207676 0.249669 0.195960 0.191542 0.190329 0.198809 0.198638 0.189988 0.206163 0.208334 0.219264 0.215879 0.231823 0.213635 0.216336 0.281884 0.258639 0.229540 0.239392 0.242682 0.227810 0.208014 0.194023 0.224867 0.00000 5.23566398e-01 3.77900894e-01 -1.38761207e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3308 0.9605 -3.5270 3.8901 -125.7546 -133.4437 -133.0949 -1.6456 5.0770 9.5052 5.0098 -2.6793 -2.3305 -1.6456 5.0770 9.5052 19.9880 11.9927 -85.8603 37.2922 -1.0793 -16.5181 22.7420 24.7845 -20.2241 -31.6203 -6876.9370 -1959.1003 -1431.4520 87.0782 -39.9333 108.0831 172.4100 141.4038 144.5241 -1599.3743 -1430.5778 -565.2850 174.4331 -1.8392 -21.9919 0 -1154.016651 4.689E-9 2.586E-5 3.7246889,-1.9920009,-1.732688,-1.2234481,3.7746161,7.066917 C01 [X(C16H29N1O1S1)] 0.5235664 0.3779009 -1.3876121 @ -0.000048589 0.000002423 -0.000087709 -0.000005522 -0.000022485 0.000031960 0.000044321 -0.000058807 0.000074036 0.000012289 0.000004235 0.000040202 -0.000061938 0.000019179 0.000009271 -0.000016433 -0.000036106 -0.000032063 -0.000011618 -0.000049271 -0.000020467 0.000006254 0.000000399 -0.000033338 0.000031052 0.000039907 0.000007761 0.000039197 -0.000029495 0.000040558 -0.000011980 0.000014488 0.000011665 -0.000017174 -0.000041424 -0.000027085 -0.000004661 -0.000063111 -0.000004796 0.000047410 -0.000007236 -0.000047179 0.000020019 0.000048642 0.000033216 -0.000047705 -0.000084876 -0.000012187 -0.000021503 -0.000011146 0.000016589 0.000026181 0.000048237 -0.000042664 0.000026227 0.000001395 0.000003816 0.000024296 0.000010676 0.000002491 0.000016305 0.000003451 0.000035532 0.000027640 0.000007125 0.000000223 0.000005026 0.000006366 0.000004644 -0.000019029 0.000024529 -0.000011968 0.000009539 -0.000029315 -0.000009244 -0.000023486 0.000002507 0.000006266 0.000014625 -0.000009347 0.000015315 -0.000011110 -0.000011898 0.000013116 -0.000013189 -0.000000288 0.000004992 0.000000256 -0.000004642 -0.000012097 -0.000014266 -0.000014564 -0.000000151 0.000006580 -0.000023198 0.000004565 0.000030365 0.000029810 -0.000008747 -0.000013306 -0.000014256 0.000008403 -0.000019470 0.000030575 0.000004047 0.000029645 0.000016488 0.000003271 -0.000010643 0.000008939 -0.000026126 -0.000029568 0.000012050 0.000012045 -0.000028711 0.000037495 0.000020252 0.000016703 -0.000003788 0.000013422 0.000009191 0.000036073 0.000001673 0.000004709 0.000017450 -0.000016925 -0.000014129 0.000022295 -0.000014046 -0.000001162 0.000011508 -0.000010072 -0.000000415 0.000018476 -0.000004310 0.000005974 0.000002671 0.000002292 -0.000006873 0.000012328 -0.000000439 -0.000001326 0.000025533 -0.000000013 254.2422999999999 AuxInfo=1/0/N:12,13,11,9,10,6,7,14,8,16,17,18,19,4,15,5,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:15.3,19.1/rA:48S1ONCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s5;s5;s8;s1s3s14;s3;s3;s2s16;s2s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000288875 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H29NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.2422999999999 0 1 AuxInfo=1/0/N:12,13,11,9,10,6,7,14,8,16,17,18,19,4,15,5,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:15.3,19.1/rA:48S1ONCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s5;s5;s8;s1s3s14;s3;s3;s2s16;s2s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28332.inp" -scrdir="/scratch/" chk=000288875-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 000288875 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000196 0.000072 0.075601 0.024880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.857513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.2648090079 256 584 256 78 78 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 48 48 48 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 0 0 0 254.2422999999999 AuxInfo=1/0/N:12,13,11,9,10,6,7,14,8,16,17,18,19,4,15,5,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:15.3,19.1/rA:48S1ONCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s5;s5;s8;s1s3s14;s3;s3;s2s16;s2s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.268415 0.000000 2.734646 2.899499 0.000000 5.984670 7.233793 5.776098 0.000000 5.011216 6.547736 4.691875 1.584015 0.000000 6.411513 6.578314 5.754345 1.555650 2.636576 0.000000 5.953054 8.006889 6.387815 1.554695 2.636445 2.532063 0.000000 3.619156 5.298586 3.291722 2.582816 1.563020 3.080767 3.225673 0.000000 7.712386 7.776528 7.200324 2.570962 4.002875 1.549015 2.976201 4.548676 0.000000 7.328166 9.016859 7.713640 2.569889 4.002989 2.969829 1.549175 4.645242 2.543064 0.000000 7.704909 8.519354 7.715502 3.019869 4.532735 2.555106 2.561598 4.957372 1.545744 1.545303 0.000000 5.919616 6.470030 4.935414 2.553872 1.556253 3.133550 3.962608 2.556428 4.486653 5.105110 5.417520 0.000000 5.188018 7.720058 5.458978 2.563050 1.555224 3.978777 3.012818 2.560203 5.131500 4.423372 5.373809 2.512875 0.000000 2.798998 5.090507 2.491364 4.006032 2.636971 4.594584 4.586694 1.557619 6.091029 6.082607 6.498991 3.203115 3.026088 0.000000 1.725808 4.192563 1.378042 5.122259 3.970300 5.422709 5.527119 2.545793 6.869420 6.948078 7.191517 4.548247 4.462523 1.525424 0.000000 3.122812 2.489166 1.484635 7.063410 6.097502 6.896697 7.548748 4.625817 8.249307 8.798377 8.686461 6.387342 6.863832 3.888267 2.508751 0.000000 4.145838 2.489564 1.484873 5.687905 4.619574 5.478183 6.618614 3.513790 6.936778 7.869183 7.731864 4.408288 5.603863 2.967324 2.548280 2.460275 0.000000 4.238313 1.476885 2.477501 7.269091 6.568872 6.773128 7.783100 5.124520 7.974521 8.845461 8.466764 6.811964 7.589120 4.807927 3.587495 1.538715 2.883302 0.000000 5.030118 1.467058 2.481558 5.976398 5.262803 5.358434 6.909448 4.176621 6.640659 7.946125 7.508483 5.052392 6.503518 4.121514 3.620456 2.881263 1.546313 2.409580 0.000000 6.958118 8.106244 6.679395 1.115374 2.163766 2.161734 2.156824 3.506284 2.760383 2.760351 3.326921 2.654930 2.779237 4.788700 6.040016 8.022863 6.457319 8.250409 6.777116 0.000000 6.771221 6.254819 5.675046 2.206091 2.840829 1.106933 3.506801 3.336568 2.180964 3.983662 3.507939 2.750138 4.291938 4.687653 5.546296 6.849224 5.118613 6.681995 4.937962 2.530454 0.000000 5.706706 5.799473 5.080746 2.190658 2.926623 1.109505 2.791138 2.771762 2.171682 3.355808 2.810371 3.617012 4.311810 4.267061 4.812152 6.087014 4.955436 5.869236 4.715150 3.086055 1.781768 0.000000 5.163202 7.419931 5.801955 2.195302 2.922484 2.808145 1.109488 2.932027 3.385801 2.176601 2.836938 4.370322 3.404125 4.249870 4.925662 6.832221 6.220239 7.039330 6.464741 3.086286 3.823163 2.609412 0.000000 6.023887 8.677019 6.758329 2.200240 2.843799 3.502936 1.105309 3.576064 3.979958 2.176298 3.508466 4.208715 2.603933 4.687345 5.737047 7.963457 7.082966 8.382306 7.574716 2.510682 4.368266 3.810098 1.778312 0.000000 4.018300 4.473956 3.029965 2.849845 2.187829 2.750137 3.685470 1.108211 4.241362 4.898541 4.860892 2.734521 3.510375 2.189057 2.749584 4.277330 2.970993 4.480503 3.290982 3.790619 2.812928 2.246171 3.351448 4.287318 0.000000 3.287983 5.691689 3.676303 2.740240 2.199150 3.268332 2.813228 1.106694 4.538237 4.215361 4.602682 3.511808 2.888043 2.156190 2.744796 4.809790 4.223221 5.268477 4.756226 3.780422 3.831526 2.773458 2.198243 3.161474 1.775205 0.000000 8.182697 7.594447 7.439810 3.528442 4.816571 2.189727 3.981736 5.159543 1.107779 3.507627 2.192200 5.145413 6.078317 6.672568 7.292391 8.366348 7.082259 7.890655 6.545381 3.773138 2.501794 2.497745 4.212365 5.028426 4.637430 5.176351 0.000000 8.492466 8.564688 7.926421 2.838181 4.275671 2.182711 3.388743 5.132959 1.110106 2.825858 2.179490 4.535679 5.261058 6.627807 7.571419 9.066223 7.554231 8.857271 7.339734 2.567708 2.504034 3.088293 4.068506 4.214537 4.917460 5.247058 1.780296 0.000000 8.133067 9.755047 8.419404 2.841559 4.280637 3.389113 2.180932 5.226714 2.826165 1.110304 2.177589 5.178426 4.545448 6.624243 7.650014 9.593565 8.458571 9.685208 8.591328 2.572377 4.230587 4.048453 3.089643 2.487694 5.522185 4.961610 3.838261 2.655773 0.000000 7.551555 9.659868 8.272189 3.526139 4.815490 3.972844 2.188154 5.303099 3.507327 1.107588 2.191401 6.051750 5.034577 6.657593 7.416882 9.272960 8.589027 9.344143 8.684774 3.772787 5.028308 4.175735 2.492814 2.502513 5.636808 4.683513 4.355154 3.838972 1.779876 0.000000 8.768718 9.454493 8.790590 4.019422 5.572442 3.517681 3.522259 6.061756 2.192599 2.192252 1.107473 6.376581 6.349870 7.604375 8.290461 9.725848 8.775688 9.430330 8.470740 4.136592 4.350001 3.824387 3.847865 4.346536 5.941248 5.700767 2.540431 2.500877 2.496962 2.540497 0.000000 7.186980 7.996300 7.296499 3.441444 4.770431 2.836114 2.846657 4.838887 2.179348 2.179565 1.109901 5.777096 5.681051 6.341356 6.810536 8.123573 7.443351 7.822285 7.131021 4.031195 3.829357 2.637700 2.671931 3.841049 4.663698 4.325318 2.500916 3.092254 3.091199 2.500187 1.780703 0.000000 5.707647 6.361079 4.622779 3.534317 2.213462 4.164519 4.813934 2.845327 5.569661 6.075001 6.459889 1.106251 2.739745 2.908917 4.266896 6.093440 4.067277 6.706338 4.986399 3.668836 3.754701 4.503300 5.119496 4.917446 3.122447 3.884283 6.197171 5.641465 6.167000 6.961936 7.444810 6.753268 0.000000 6.171068 5.825650 4.778002 2.846531 2.223110 2.830432 4.348902 2.807873 4.184735 5.336169 5.328229 1.105717 3.501668 3.574382 4.675434 6.145847 4.015403 6.345701 4.369857 3.049976 2.128738 3.242739 4.660042 4.831643 2.525259 3.782087 4.629978 4.306047 5.480451 6.340347 6.259267 5.625275 1.787537 0.000000 6.918459 7.503640 6.037824 2.762896 2.202576 3.456858 4.164016 3.524412 4.545120 5.110400 5.509470 1.106702 2.769548 4.210557 5.613285 7.492395 5.469829 7.898734 6.063772 2.391259 3.050075 4.198858 4.810639 4.307804 3.750702 4.364257 5.272081 4.323693 4.943766 6.093941 6.357763 6.062767 1.780595 1.786249 0.000000 5.092464 7.681028 5.263287 3.526472 2.207670 4.817945 4.097859 2.918084 6.079153 5.525684 6.428892 2.664809 1.105236 2.813372 4.288853 6.686139 5.381816 7.576046 6.486126 3.702251 4.956134 5.095946 4.390305 3.676508 3.864260 3.431862 6.970360 6.191207 5.628815 6.129590 7.419891 6.701091 2.423854 3.707373 2.979315 0.000000 4.744777 7.961949 5.559194 2.942153 2.221284 4.361956 2.820155 2.742424 5.417160 4.269081 5.358193 3.492120 1.104604 3.158305 4.390048 6.856705 5.976644 7.627738 6.871369 3.347865 4.890820 4.517942 2.994351 2.201540 3.798978 2.646649 6.383107 5.674210 4.541880 4.656819 6.331019 5.535973 3.714389 4.383476 3.831212 1.781860 0.000000 6.276692 8.656699 6.513231 2.703779 2.203289 4.204434 3.122540 3.520209 5.122288 4.279394 5.354494 2.849829 1.106827 4.106466 5.559747 7.933970 6.545965 8.604401 7.378790 2.474866 4.504976 4.769418 3.813474 2.566377 4.359971 3.819191 6.140918 5.030261 4.131877 4.912497 6.215706 5.857384 3.210817 3.865862 2.658201 1.782626 1.789287 0.000000 3.672583 5.092045 2.695454 4.363648 2.859993 4.908551 5.222490 2.208562 6.447254 6.689481 7.064800 2.854714 3.263973 1.107346 2.191799 4.149137 2.685917 5.079207 4.006680 4.972970 4.761279 4.734913 5.059933 5.316876 2.603518 3.088512 6.997398 6.861820 7.104566 7.374926 8.154249 7.018335 2.236343 3.205808 3.841873 2.790291 3.700558 4.233127 0.000000 2.765326 6.088219 3.331494 4.293891 2.918917 5.174173 4.627646 2.182688 6.596188 6.172982 6.827416 3.683614 2.717981 1.100287 2.117311 4.597889 3.983442 5.665141 5.196409 4.996517 5.397186 4.930380 4.325131 4.473120 3.090279 2.457425 7.298482 7.076446 6.670507 6.632424 7.918118 6.710227 3.336489 4.299941 4.536047 2.368788 2.610624 3.801328 1.776993 0.000000 2.498042 3.450954 2.103824 7.309165 6.379057 7.260184 7.576845 4.849610 8.568588 8.833250 8.817061 6.895133 6.989565 4.081418 2.562811 1.104282 3.397394 2.196595 3.866749 8.316818 7.368946 6.400591 6.762746 7.917160 4.676443 4.806920 8.746710 9.430935 9.685864 9.184345 9.853154 8.184514 6.629735 6.775355 7.994540 6.843921 6.808249 8.085690 4.559006 4.583274 0.000000 3.831242 2.766709 2.115224 7.880079 6.791842 7.751858 8.461734 5.404924 9.149956 9.756294 9.671173 6.904861 7.486223 4.466928 3.188085 1.107851 2.733378 2.179038 3.296320 8.779522 7.601209 7.011004 7.804177 8.826846 5.088221 5.711144 9.264192 9.912417 10.502541 10.267226 10.719376 9.155873 6.461041 6.669095 7.991221 7.165752 7.549059 8.549022 4.506826 5.126619 1.804389 0.000000 4.731829 2.758085 2.117612 6.638163 5.464350 6.481873 7.620958 4.463707 7.949062 8.903731 8.797754 5.069760 6.319754 3.673714 3.225544 2.731000 1.108522 3.292429 2.177378 7.332887 6.036350 6.023422 7.261123 8.021273 4.018578 5.215411 8.084949 8.507218 9.447193 9.637811 9.838954 8.539847 4.536374 4.710437 6.074018 5.934448 6.741057 7.243477 3.170470 4.573772 3.728044 2.535013 0.000000 4.406974 3.430207 2.141352 4.872813 3.731936 4.780805 5.944187 2.888462 6.284248 7.210728 7.158271 3.345753 4.740124 2.488730 2.686482 3.419284 1.099066 3.871512 2.176431 5.542193 4.352181 4.445466 5.704526 6.371299 2.421070 3.798932 6.529222 6.790961 7.696513 8.001119 8.204868 7.012932 2.990092 2.992735 4.390425 4.516277 5.255080 5.613486 1.985292 3.527698 4.228820 3.743112 1.792775 0.000000 4.925091 2.064183 3.436739 8.339633 7.661015 7.805830 8.796667 6.199076 8.949193 9.822044 9.398123 7.908494 8.652643 5.827262 4.516662 2.187919 3.862385 1.101715 3.332824 9.333001 7.722791 6.869186 8.005588 9.397547 5.571609 6.282309 8.804283 9.859632 10.694780 10.272945 10.329430 8.692169 7.777901 7.428291 8.994697 8.619728 8.648477 9.680193 6.096912 6.627147 2.593185 2.492305 4.074746 4.899716 0.000000 4.077588 2.126989 2.772860 6.708437 6.206873 6.140358 7.084162 4.748855 7.234849 8.047189 7.608674 6.635325 7.279799 4.723494 3.580372 2.182781 3.302523 1.110661 2.689894 7.738769 6.183855 5.151432 6.275721 7.746175 4.073358 4.717697 7.130365 8.184143 8.943562 8.489291 8.541334 6.889713 6.696811 6.169893 7.702339 7.422576 7.238748 8.268646 5.182103 5.563811 2.505619 3.098351 3.986916 4.101741 1.807594 0.000000 4.919760 2.124513 2.776195 5.220250 4.743695 4.463284 6.071432 3.661282 5.669563 7.006254 6.482126 4.732562 6.092717 3.993369 3.612740 3.303322 2.186273 2.693891 1.112494 6.077734 4.153359 3.725448 5.596441 6.827893 2.647815 4.113048 5.543235 6.443156 7.697446 7.727839 7.425923 6.061733 4.899983 4.017310 5.725396 6.260388 6.403565 6.931824 4.092687 5.065391 4.093981 3.992606 3.096687 2.492091 3.678081 2.494498 0.000000 6.060672 2.059886 3.439069 6.346407 5.679843 5.622861 7.444047 4.830824 6.840976 8.405045 7.884745 5.183143 6.976656 4.841836 4.557040 3.861467 2.191525 3.338236 1.102563 7.018619 5.003864 5.130599 7.126980 8.138859 3.903839 5.536787 6.661231 7.432203 8.955122 9.229467 8.795195 7.608727 5.110469 4.360490 6.092597 6.931965 7.482623 7.757620 4.526466 5.929500 4.898532 4.080405 2.487515 2.548036 4.113197 3.678437 1.808609 0.000000 C16H29NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.2422999999999 AuxInfo=1/0/N:12,13,11,9,10,6,7,14,8,16,17,18,19,4,15,5,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:15.3,19.1/rA:48S1ONCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s5;s5;s8;s1s3s14;s3;s3;s2s16;s2s17;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4693619 0.1710833 0.1556155 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= 15576 NPrTT= 75951 LenC2= 13872 LenP2D= 43203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.59D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 253 253 253 253 253 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1153.63275900596 -1153.77515148850 -0.142392482539 -1154.00259346714 -0.227441978642 -1153.99216438433 0.010429082814 -1154.01331045769 -0.021146073365 -1154.01673198554 -0.003421527852 -1154.01688008803 -0.000148102484 -1154.01689553645 -0.000015448419 -1154.01666267173 0.000232864720 -1154.01666561070 -0.000002938972 -1154.01666365226 0.000001958434 -1154.01666631244 -0.000002660175 -1154.01666642396 -0.000000111520 -1154.01666642763 -0.000000003671 -1154.01666642775 -0.000000000123 -1154.01666642780 -0.000000000043 -1154.01666643 16 1.148903087493e+03 -6.042885574728e+03 2.069701011800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218758 IEndB= 218758 NGot= 402653184 MDV= 402516859 LenX= 402516859 LenY= 402450882 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652444 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= 800000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.70D+02 1.04D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 5.72D+01 1.73D+00. 144 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.53D-01 3.43D-02. 144 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 7.78D-05 6.33D-04. 65 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.82D-09 4.83D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.59D-13 5.13D-08. 1 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.29D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 645 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.276 5.998 195.171 -1.926 16.435 181.640 305.186 21.915 345.018 -5.530 69.283 344.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6901.700S 2018-04-14T03:05:15.000+02:00 -88.02091 -18.77514 -14.05348 -9.97781 -9.96042 -9.95380 -9.95378 -9.93690 -9.91461 -9.90634 -9.89722 -9.89687 -9.88776 -9.88697 -9.88595 -9.88558 -9.88552 -9.88334 -9.87997 -7.62286 -5.64631 -5.63973 -5.63343 -0.95077 -0.88785 -0.76341 -0.73722 -0.72358 -0.71682 -0.66654 -0.66309 -0.64808 -0.63135 -0.61611 -0.60885 -0.57644 -0.55956 -0.54287 -0.53809 -0.50175 -0.49502 -0.47044 -0.45098 -0.44308 -0.43676 -0.43382 -0.42389 -0.40902 -0.40211 -0.40052 -0.38709 -0.38593 -0.37933 -0.37171 -0.37053 -0.36459 -0.35595 -0.34329 -0.33924 -0.33758 -0.33150 -0.32833 -0.31352 -0.30997 -0.30452 -0.29819 -0.29589 -0.29493 -0.28424 -0.27928 -0.27710 -0.27007 -0.26112 -0.24698 -0.24650 -0.22164 -0.18458 -0.16362 -0.05460 0.03657 0.05132 0.06442 0.07007 0.08121 0.08559 0.09000 0.09647 0.09908 0.10148 0.10412 0.10730 0.11141 0.11209 0.11639 0.11998 0.12936 0.13170 0.13722 0.13997 0.15085 0.15424 0.15765 0.15894 0.16141 0.16747 0.16855 0.17534 0.17910 0.18139 0.18480 0.18720 0.18982 0.19190 0.19707 0.20589 0.20787 0.21300 0.21502 0.21587 0.22556 0.22725 0.23088 0.23553 0.23864 0.24582 0.25031 0.26274 0.27612 0.28057 0.28266 0.28812 0.29336 0.30399 0.30833 0.31637 0.32180 0.32802 0.33028 0.33637 0.34404 0.34923 0.35056 0.35543 0.36238 0.36547 0.37661 0.37845 0.38310 0.39235 0.40077 0.40506 0.41863 0.42133 0.43470 0.44494 0.44912 0.45517 0.45812 0.46639 0.48210 0.48951 0.49097 0.50126 0.50916 0.52463 0.53396 0.53721 0.55518 0.56443 0.58288 0.59276 0.61795 0.62105 0.62841 0.66589 0.68941 0.70835 0.71642 0.73332 0.73677 0.75529 0.80409 0.81412 0.84879 0.86292 0.87036 0.88294 0.90124 0.91188 0.94369 0.94928 0.95545 0.96477 0.97669 0.98146 0.99148 1.00377 1.02076 1.02635 1.04146 1.05154 1.05849 1.08370 1.08717 1.09891 1.10542 1.11522 1.12400 1.12949 1.13549 1.14297 1.14527 1.16142 1.17333 1.17896 1.18835 1.20013 1.22048 1.22783 1.24138 1.25959 1.27285 1.31325 1.33695 1.34219 1.37242 1.38970 1.45433 1.47131 1.48077 1.50223 1.53135 1.68765 5.16141 5.20377 5.22259 7.46320 22.42905 22.45125 22.50437 22.53374 22.56149 22.58696 22.61119 22.63500 22.63960 22.64912 22.65493 22.67958 22.68699 22.70295 22.71251 22.72569 31.49067 41.50657 191.70482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.070840 -0.238924 -0.039119 0.000586 0.415693 -0.471415 -0.478192 -0.465265 -0.413502 -0.411439 -0.381263 -0.781655 -0.802449 -0.498042 -0.255566 -0.354925 -0.389020 -0.303836 -0.294654 0.173297 0.198284 0.201208 0.199579 0.220641 0.207699 0.249658 0.195957 0.191535 0.190360 0.198807 0.198622 0.189976 0.206151 0.208347 0.219249 0.215858 0.231813 0.213636 0.216350 0.281860 0.258600 0.229487 0.239431 0.242656 0.227825 0.208073 0.194002 0.224861 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 S O N C C C C C C C C C C C C C C C C -0.070840 -0.238924 -0.039119 0.173883 0.415693 -0.071923 -0.057972 -0.007907 -0.026010 -0.022272 0.007334 -0.147907 -0.141141 0.000169 -0.255566 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