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zwnjust至尊木虫 (职业作家)
至尊木虫
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下面是计算的输出文件(中间有删减，由于字数限制)，算到此程序就自动终止，也没有显示出错信息，连续算了几个物质都是这样！烦啊，各位大牛帮帮忙啊~十分感谢 ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 28-Jun-2012 ********************************************* %CHK=RDX ----------------------- #B3LYP/6-31G** opt freq ----------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- reactant -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0 -5.50547 -0.50938 1.17644 C 0 -4.23836 0.19608 0.79339 N 0 -4.40692 1.00467 -0.44052 C 0 -4.89501 0.21786 -1.61186 N 0 -5.88514 -0.8374 -1.21264 C 0 -6.54424 -0.59957 0.09315 N 0 -5.57415 -2.29975 -1.59415 O 0 -6.29945 -3.12987 -1.12176 O 0 -4.66908 -2.46643 -2.36638 N 0 -5.99833 -0.37961 2.60659 O 0 -7.18612 -0.46633 2.76491 O 0 -5.14341 -0.24373 3.43741 N 0 -4.87717 2.45894 -0.30688 O 0 -4.95778 3.07818 -1.3298 O 0 -5.09713 2.8401 0.81286 H 0 -3.82782 0.81712 1.61997 H 0 -3.4815 -0.58259 0.56221 H 0 -3.98918 -0.20772 -2.0958 H 0 -5.40329 0.86219 -2.36069 H 0 -7.25494 -1.41924 0.33869 H 0 -7.142 0.33238 -0.00515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,6) 1.5036 estimate D2E/DX2 ! ! R3 R(1,10) 1.5182 estimate D2E/DX2 ! ! R4 R(2,3) 1.4848 estimate D2E/DX2 ! ! R5 R(2,16) 1.1124 estimate D2E/DX2 ! ! R6 R(2,17) 1.1102 estimate D2E/DX2 ! ! R7 R(3,4) 1.4931 estimate D2E/DX2 ! ! R8 R(3,13) 1.5342 estimate D2E/DX2 ! ! R9 R(4,5) 1.5011 estimate D2E/DX2 ! ! R10 R(4,18) 1.1117 estimate D2E/DX2 ! ! R11 R(4,19) 1.111 estimate D2E/DX2 ! ! R12 R(5,6) 1.4819 estimate D2E/DX2 ! ! R13 R(5,7) 1.543 estimate D2E/DX2 ! ! R14 R(6,20) 1.1123 estimate D2E/DX2 ! ! R15 R(6,21) 1.1115 estimate D2E/DX2 ! ! R16 R(7,8) 1.1993 estimate D2E/DX2 ! ! R17 R(7,9) 1.2014 estimate D2E/DX2 ! ! R18 R(10,11) 1.2014 estimate D2E/DX2 ! ! R19 R(10,12) 1.1998 estimate D2E/DX2 ! ! R20 R(13,14) 1.1985 estimate D2E/DX2 ! ! R21 R(13,15) 1.2031 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.3302 estimate D2E/DX2 ! ! A2 A(2,1,10) 118.3315 estimate D2E/DX2 ! ! A3 A(6,1,10) 117.357 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.8654 estimate D2E/DX2 ! ! A5 A(1,2,16) 112.617 estimate D2E/DX2 ! ! A6 A(1,2,17) 107.409 estimate D2E/DX2 ! ! A7 A(3,2,16) 110.8153 estimate D2E/DX2 ! ! A8 A(3,2,17) 106.6359 estimate D2E/DX2 ! ! A9 A(16,2,17) 107.1388 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.7078 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.5932 estimate D2E/DX2 ! ! A12 A(4,3,13) 117.8809 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.1743 estimate D2E/DX2 ! ! A14 A(3,4,18) 106.0742 estimate D2E/DX2 ! ! A15 A(3,4,19) 111.8833 estimate D2E/DX2 ! ! A16 A(5,4,18) 112.5884 estimate D2E/DX2 ! ! A17 A(5,4,19) 106.5709 estimate D2E/DX2 ! ! A18 A(18,4,19) 107.542 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.5125 estimate D2E/DX2 ! ! A20 A(4,5,7) 117.8759 estimate D2E/DX2 ! ! A21 A(6,5,7) 117.3625 estimate D2E/DX2 ! ! A22 A(1,6,5) 109.707 estimate D2E/DX2 ! ! A23 A(1,6,20) 109.062 estimate D2E/DX2 ! ! A24 A(1,6,21) 112.6414 estimate D2E/DX2 ! ! A25 A(5,6,20) 111.1261 estimate D2E/DX2 ! ! A26 A(5,6,21) 107.2066 estimate D2E/DX2 ! ! A27 A(20,6,21) 107.0827 estimate D2E/DX2 ! ! A28 A(5,7,8) 115.8955 estimate D2E/DX2 ! ! A29 A(5,7,9) 116.2492 estimate D2E/DX2 ! ! A30 A(8,7,9) 127.7897 estimate D2E/DX2 ! ! A31 A(1,10,11) 116.0335 estimate D2E/DX2 ! ! A32 A(1,10,12) 115.5086 estimate D2E/DX2 ! ! A33 A(11,10,12) 128.4157 estimate D2E/DX2 ! ! A34 A(3,13,14) 115.8509 estimate D2E/DX2 ! ! A35 A(3,13,15) 115.9386 estimate D2E/DX2 ! ! A36 A(14,13,15) 128.1981 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 16.6119 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 142.2021 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -100.0752 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -129.7761 estimate D2E/DX2 ! ! D5 D(10,1,2,16) -4.1858 estimate D2E/DX2 ! ! D6 D(10,1,2,17) 113.5368 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 38.1106 estimate D2E/DX2 ! ! D8 D(2,1,6,20) 160.0366 estimate D2E/DX2 ! ! D9 D(2,1,6,21) -81.2211 estimate D2E/DX2 ! ! D10 D(10,1,6,5) -175.1615 estimate D2E/DX2 ! ! D11 D(10,1,6,20) -53.2355 estimate D2E/DX2 ! ! D12 D(10,1,6,21) 65.5069 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 151.4099 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -30.7525 estimate D2E/DX2 ! ! D15 D(6,1,10,11) 5.6976 estimate D2E/DX2 ! ! D16 D(6,1,10,12) -176.4647 estimate D2E/DX2 ! ! D17 D(1,2,3,4) -56.1449 estimate D2E/DX2 ! ! D18 D(1,2,3,13) 89.0436 estimate D2E/DX2 ! ! D19 D(16,2,3,4) 177.2801 estimate D2E/DX2 ! ! D20 D(16,2,3,13) -37.5314 estimate D2E/DX2 ! ! D21 D(17,2,3,4) 61.0083 estimate D2E/DX2 ! ! D22 D(17,2,3,13) -153.8032 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 36.5994 estimate D2E/DX2 ! ! D24 D(2,3,4,18) -86.7061 estimate D2E/DX2 ! ! D25 D(2,3,4,19) 156.3087 estimate D2E/DX2 ! ! D26 D(13,3,4,5) -108.8538 estimate D2E/DX2 ! ! D27 D(13,3,4,18) 127.8407 estimate D2E/DX2 ! ! D28 D(13,3,4,19) 10.8555 estimate D2E/DX2 ! ! D29 D(2,3,13,14) 177.8297 estimate D2E/DX2 ! ! D30 D(2,3,13,15) -0.9919 estimate D2E/DX2 ! ! D31 D(4,3,13,14) -38.4227 estimate D2E/DX2 ! ! D32 D(4,3,13,15) 142.7557 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 20.9188 estimate D2E/DX2 ! ! D34 D(3,4,5,7) -123.4366 estimate D2E/DX2 ! ! D35 D(18,4,5,6) 140.4828 estimate D2E/DX2 ! ! D36 D(18,4,5,7) -3.8725 estimate D2E/DX2 ! ! D37 D(19,4,5,6) -101.8468 estimate D2E/DX2 ! ! D38 D(19,4,5,7) 113.7979 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -58.6101 estimate D2E/DX2 ! ! D40 D(4,5,6,20) -179.2944 estimate D2E/DX2 ! ! D41 D(4,5,6,21) 64.005 estimate D2E/DX2 ! ! D42 D(7,5,6,1) 85.9372 estimate D2E/DX2 ! ! D43 D(7,5,6,20) -34.747 estimate D2E/DX2 ! ! D44 D(7,5,6,21) -151.4476 estimate D2E/DX2 ! ! D45 D(4,5,7,8) 171.3011 estimate D2E/DX2 ! ! D46 D(4,5,7,9) -11.4126 estimate D2E/DX2 ! ! D47 D(6,5,7,8) 27.9586 estimate D2E/DX2 ! ! D48 D(6,5,7,9) -154.7551 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.505472 -0.509380 1.176439 2 6 0 -4.238358 0.196084 0.793387 3 7 0 -4.406921 1.004672 -0.440518 4 6 0 -4.895012 0.217864 -1.611864 5 7 0 -5.885140 -0.837398 -1.212635 6 6 0 -6.544236 -0.599571 0.093153 7 7 0 -5.574152 -2.299747 -1.594146 8 8 0 -6.299447 -3.129874 -1.121760 9 8 0 -4.669081 -2.466429 -2.366375 10 7 0 -5.998325 -0.379608 2.606587 11 8 0 -7.186119 -0.466334 2.764909 12 8 0 -5.143414 -0.243734 3.437406 13 7 0 -4.877165 2.458938 -0.306878 14 8 0 -4.957776 3.078176 -1.329798 15 8 0 -5.097134 2.840100 0.812858 16 1 0 -3.827815 0.817122 1.619971 17 1 0 -3.481497 -0.582591 0.562207 18 1 0 -3.989181 -0.207723 -2.095802 19 1 0 -5.403293 0.862193 -2.360690 20 1 0 -7.254941 -1.419237 0.338687 21 1 0 -7.142004 0.332381 -0.005146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.499995 0.000000 3 N 2.472593 1.484840 0.000000 4 C 2.945535 2.493371 1.493101 0.000000 5 N 2.441192 2.793582 2.484858 1.501105 0.000000 6 C 1.503554 2.537808 2.725163 2.509028 1.481908 7 N 3.299435 3.703219 3.689508 2.607664 1.542961 8 O 3.574787 4.356360 4.597849 3.663330 2.331385 9 O 4.132931 4.154346 3.978215 2.797456 2.337447 10 N 1.518245 2.591640 3.705894 4.401091 3.848225 11 O 2.312934 3.607630 4.490274 4.987328 4.201320 12 O 2.305130 2.829029 4.139956 5.076407 4.746101 13 N 3.377264 2.595990 1.534236 2.593399 3.564020 14 O 4.410414 3.651292 2.322430 2.874871 4.025599 15 O 3.393810 2.780053 2.327260 3.577185 4.271717 16 H 2.184230 1.112418 2.148524 3.455832 3.872167 17 H 2.116392 1.110233 2.093149 2.713916 2.998748 18 H 3.619074 2.927894 2.093890 1.111688 2.184293 19 H 3.795120 3.427678 2.167976 1.110968 2.106850 20 H 2.142501 3.451925 3.820172 3.471889 2.149765 21 H 2.186994 3.014530 2.849948 2.764712 2.099076 6 7 8 9 10 6 C 0.000000 7 N 2.584306 0.000000 8 O 2.817511 1.199297 0.000000 9 O 3.612567 1.201363 2.155764 0.000000 10 N 2.581425 4.638212 4.642759 5.554463 0.000000 11 O 2.751008 4.996119 4.794458 6.055240 1.201433 12 O 3.643206 5.452453 5.518352 6.232916 1.199831 13 N 3.506227 4.978748 5.824237 5.342665 4.219315 14 O 4.250584 5.419581 6.354781 5.648051 5.341736 15 O 3.800449 5.695546 6.389749 6.200807 3.794223 16 H 3.423030 4.805738 5.404149 5.232627 2.667712 17 H 3.098495 3.460880 4.155146 3.679102 3.248864 18 H 3.387237 2.672145 3.850332 2.374284 5.116509 19 H 3.075687 3.258013 4.274885 3.408640 5.154607 20 H 1.112313 2.708541 2.443799 3.885955 2.793436 21 H 1.111541 3.451258 3.734158 4.418607 2.938721 11 12 13 14 15 11 O 0.000000 12 O 2.162047 0.000000 13 N 4.829530 4.625472 0.000000 14 O 5.856252 5.813414 1.198465 0.000000 15 O 4.371140 4.049744 1.203112 2.160342 0.000000 16 H 3.773109 2.481791 2.740336 3.884625 2.520921 17 H 4.311570 3.338197 3.457470 4.377248 3.793142 18 H 5.823556 5.652428 3.331643 3.510281 4.356270 19 H 5.587058 5.908344 2.654157 2.484312 3.751967 20 H 2.607549 3.929684 4.594651 5.318603 4.798221 21 H 2.883244 4.022118 3.121343 3.750326 3.337556 16 17 18 19 20 16 H 0.000000 17 H 1.788295 0.000000 18 H 3.857890 2.731901 0.000000 19 H 4.281334 3.784710 1.792930 0.000000 20 H 4.288144 3.871539 4.249670 3.990007 0.000000 21 H 3.722879 3.815544 3.821367 2.975299 1.788614 21 21 H 0.000000 Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471966 0.000000 3 N 2.402031 1.450226 0.000000 4 C 2.899366 2.461383 1.461263 0.000000 5 N 2.368108 2.715644 2.399486 1.473464 0.000000 6 C 1.473259 2.503496 2.669229 2.485572 1.447468 7 N 3.080296 3.450633 3.446555 2.453741 1.423141 8 O 3.273299 4.032247 4.342108 3.542594 2.254589 9 O 4.007737 3.990225 3.787241 2.649595 2.249531 10 N 1.392022 2.443284 3.482961 4.200581 3.647063 11 O 2.219384 3.507395 4.313628 4.805739 4.000544 12 O 2.236391 2.694319 3.923143 4.910399 4.599787 13 N 3.114041 2.428555 1.426453 2.447479 3.317308 14 O 4.108264 3.528880 2.259285 2.695061 3.696331 15 O 3.200368 2.610912 2.252594 3.507009 4.139114 16 H 2.092738 1.085372 2.097294 3.393233 3.747486 17 H 2.115949 1.093116 2.056117 2.707172 2.963890 18 H 3.551457 2.912476 2.106725 1.088501 2.082421 19 H 3.716303 3.340228 2.074455 1.087539 2.126159 20 H 2.105948 3.387409 3.728795 3.404800 2.082955 21 H 2.137777 2.977077 2.804824 2.743631 2.068084 6 7 8 9 10 6 C 0.000000 7 N 2.428326 0.000000 8 O 2.645107 1.220606 0.000000 9 O 3.511959 1.223619 2.186042 0.000000 10 N 2.421657 4.344184 4.285245 5.345683 0.000000 11 O 2.578150 4.709252 4.448750 5.842305 1.227602 12 O 3.535188 5.225706 5.214694 6.101499 1.225521 13 N 3.247678 4.597487 5.425693 5.032412 3.794349 14 O 3.871846 5.013524 5.938001 5.328068 4.849095 15 O 3.680480 5.387069 6.050623 5.949051 3.430605 16 H 3.317357 4.524822 5.030526 5.057975 2.466810 17 H 3.093572 3.259601 3.856000 3.567380 3.149775 18 H 3.305864 2.438094 3.632597 2.125465 4.916155 19 H 3.056691 3.201291 4.277754 3.324594 4.902538 20 H 1.083526 2.556105 2.265541 3.768923 2.705609 21 H 1.096144 3.309298 3.612260 4.305373 2.733806 11 12 13 14 15 11 O 0.000000 12 O 2.195403 0.000000 13 N 4.449041 4.191625 0.000000 14 O 5.337317 5.357974 1.222496 0.000000 15 O 4.109136 3.572431 1.222833 2.186655 0.000000 16 H 3.624502 2.252915 2.572901 3.782741 2.267215 17 H 4.240089 3.271755 3.303059 4.300752 3.601204 18 H 5.623461 5.514884 3.276322 3.494995 4.318415 19 H 5.364522 5.662792 2.463561 2.187516 3.653483 20 H 2.487398 3.888800 4.313699 4.896699 4.665044 21 H 2.666992 3.837652 2.875511 3.318692 3.266138 16 17 18 19 20 16 H 0.000000 17 H 1.776123 0.000000 18 H 3.854600 2.741518 0.000000 19 H 4.140982 3.728084 1.775641 0.000000 20 H 4.162883 3.831072 4.102678 3.950797 0.000000 21 H 3.600202 3.796058 3.754469 2.955399 1.772211 21 21 H 0.000000 Stoichiometry C3H6N6O6 Framework group C1[X(C3H6N6O6)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.352288 -1.020497 0.242284 2 6 0 -0.605170 0.045836 1.224968 3 7 0 -0.388561 1.349965 0.628743 4 6 0 0.940948 1.568274 0.063026 5 7 0 1.429589 0.321753 -0.552206 6 6 0 0.425786 -0.642177 -0.950179 7 7 0 2.614851 -0.225201 0.014650 8 8 0 2.862990 -1.391446 -0.246459 9 8 0 3.312553 0.547402 0.657720 10 7 0 -1.379627 -1.932849 0.018877 11 8 0 -1.367605 -2.490165 -1.074861 12 8 0 -2.159476 -2.136692 0.942016 13 7 0 -1.481350 1.857009 -0.135121 14 8 0 -1.261822 2.840366 -0.827446 15 8 0 -2.554671 1.290239 0.013451 16 1 0 -1.623155 -0.046665 1.589912 17 1 0 0.088064 -0.041359 2.065638 18 1 0 1.645956 1.853618 0.841728 19 1 0 0.868472 2.369199 -0.669099 20 1 0 0.902264 -1.517988 -1.374385 21 1 0 -0.205037 -0.177290 -1.716647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7697608 0.5910721 0.3877876 Standard basis: 6-31G(d,p) (6D, 7F) There are 255 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 255 basis functions, 462 primitive gaussians, 255 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1143.3362161407 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 255 RedAO= T NBF= 255 NBsUse= 255 1.00D-06 NBFU= 255 fname=gxx.scr fd = -1 open-new-file |
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