Gaussian 09 GINC-KIMIK2019 CBGUSER 000067308 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.0504 0 1 AuxInfo=1/0/N:7,9,8,6,5,4,1,3,2/CRV:2.3,3.3,8.1,9.1/rA:16OO1O1NNNCC3C3HHHHHHH/rB:;;;s4;;s4;s2s4s6;s1s3s7;s7;s7;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32073.inp" -scrdir="/scratch/" chk=000067308.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 9 16 8 9 5 7 8 12 13 8 14 15 9 10 11 1.3569 0.9809 1.233 1.2242 1.395 1.4526 1.3947 1.0192 1.0191 1.3826 1.0144 1.0145 1.5018 1.0952 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 4 4 12 8 8 14 4 4 4 9 9 10 2 2 4 1 1 3 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 16 7 8 8 12 13 13 14 15 15 9 10 11 10 11 11 4 6 6 3 7 7 111.9107 116.9045 119.9484 123.1472 107.2422 107.4676 106.5594 121.4715 121.286 117.2425 109.2368 109.4105 109.9746 110.4075 108.352 109.4451 123.9149 121.271 114.814 123.316 112.6808 123.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 8 8 5 5 5 8 8 8 5 5 7 7 14 14 15 15 4 4 10 10 11 11 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 9 9 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 7 12 13 12 13 9 10 11 9 10 11 2 6 2 6 2 4 2 4 1 3 1 3 1 3 -0.2857 -179.5453 62.5454 -51.6914 -117.4524 128.3108 90.0069 -30.9592 -151.1997 -89.9954 149.0386 28.7981 179.9983 -0.0146 0.0006 179.9878 179.9889 0.0014 -0.0056 -179.9931 -152.8282 27.9181 -32.4712 148.2751 87.3734 -91.8804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2252 LenP2D= 8295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.57D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00813 0.01316 0.01560 0.01861 0.01926 0.02173 0.02519 0.03879 0.04827 0.05259 0.05279 0.06688 0.09813 0.13472 0.14726 0.15997 0.16015 0.16693 0.18049 0.23098 0.24106 0.24879 0.25329 0.25483 0.27053 0.30335 0.33036 0.34144 0.35358 0.38285 0.42311 0.44536 0.45101 0.45255 0.45549 0.47315 0.50367 0.51699 0.53388 0.87176 0.90098 RFO step: Lambda=-4.37706259D-07. 1 2 3 0.00141455 0.00000162 0.00000000 0.00000174 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.63685 1.88166 2.40119 2.36681 2.68084 2.75826 2.68354 1.94284 1.94737 2.60312 1.92890 1.91791 2.87940 2.09504 2.09196 1.91685 2.12267 2.07570 2.07174 1.96579 1.94251 1.98745 2.06723 2.06402 2.15096 1.96413 1.96148 1.86352 1.88791 1.91223 1.87208 2.11322 2.18042 1.98947 2.14090 1.93077 2.21126 0.02524 -3.13893 1.23429 -1.02210 -2.08264 1.94415 0.96105 -1.17546 3.05971 -2.00559 2.14109 0.09307 -3.07216 0.08257 -0.10074 3.05398 3.10479 -0.05052 0.00901 3.13689 -3.11985 -0.00197 -0.94240 2.17549 1.09301 -2.07229 0.00018 -0.00006 -0.00017 -0.00024 -0.00004 -0.00001 -0.00008 0.00003 0.00004 0.00009 0.00000 0.00000 0.00008 0.00003 -0.00011 -0.00008 -0.00013 0.00014 -0.00001 0.00004 0.00008 -0.00003 0.00000 0.00003 -0.00003 -0.00007 0.00002 0.00000 0.00003 0.00003 -0.00001 0.00005 0.00001 -0.00005 0.00007 -0.00004 -0.00003 0.00000 -0.00005 0.00004 -0.00003 0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00005 0.00000 -0.00005 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00006 -0.00007 0.00009 0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00020 0.00000 0.00007 -0.00002 0.00000 0.00000 -0.00014 0.00004 0.00006 0.00012 0.00002 0.00005 -0.00007 -0.00010 0.00011 -0.00019 0.00011 0.00013 -0.00006 0.00002 -0.00004 0.00001 0.00001 -0.00005 0.00003 0.00041 -0.00017 0.00032 0.00006 -0.00059 -0.00084 -0.00192 -0.00207 -0.00193 -0.00102 -0.00118 -0.00104 -0.00012 0.00055 -0.00099 -0.00031 0.00000 -0.00071 0.00024 -0.00046 0.00054 -0.00008 0.00069 0.00007 0.00075 0.00013 0.00030 -0.00012 -0.00006 -0.00026 -0.00004 -0.00016 -0.00014 -0.00001 0.00003 0.00012 0.00003 -0.00001 0.00045 0.00008 -0.00032 -0.00036 -0.00041 0.00035 0.00015 0.00019 0.00018 0.00011 -0.00017 0.00007 0.00016 -0.00009 -0.00008 0.00031 -0.00014 0.00000 0.00001 -0.00002 0.00007 -0.00005 0.00010 0.00005 -0.00016 -0.00077 -0.00121 0.00040 -0.00007 0.00098 0.00051 0.00081 0.00112 0.00096 0.00021 0.00052 0.00036 0.00056 0.00068 0.00107 0.00119 0.00064 0.00051 -0.00057 -0.00070 -0.00269 -0.00315 -0.00295 -0.00341 -0.00302 -0.00348 0.00029 -0.00010 -0.00008 -0.00020 -0.00011 -0.00007 -0.00008 -0.00002 0.00002 0.00012 0.00002 0.00000 0.00025 0.00008 -0.00025 -0.00038 -0.00041 0.00035 0.00001 0.00023 0.00024 0.00023 -0.00015 0.00011 0.00008 -0.00019 0.00003 0.00012 -0.00003 0.00013 -0.00006 0.00001 0.00003 -0.00004 0.00011 -0.00001 -0.00013 -0.00036 -0.00139 0.00072 0.00000 0.00040 -0.00033 -0.00111 -0.00095 -0.00097 -0.00082 -0.00066 -0.00068 0.00044 0.00124 0.00008 0.00088 0.00064 -0.00019 -0.00033 -0.00117 -0.00215 -0.00322 -0.00226 -0.00334 -0.00227 -0.00335 2.63714 1.88157 2.40111 2.36661 2.68073 2.75819 2.68346 1.94282 1.94739 2.60324 1.92892 1.91791 2.87965 2.09512 2.09171 1.91647 2.12226 2.07604 2.07176 1.96603 1.94275 1.98769 2.06708 2.06413 2.15104 1.96394 1.96151 1.86364 1.88788 1.91236 1.87203 2.11322 2.18044 1.98943 2.14102 1.93076 2.21113 0.02488 -3.14032 1.23501 -1.02211 -2.08224 1.94382 0.95994 -1.17641 3.05873 -2.00640 2.14043 0.09239 -3.07172 0.08380 -0.10066 3.05486 3.10543 -0.05072 0.00868 3.13572 -3.12200 -0.00519 -0.94466 2.17215 1.09074 -2.07564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000063 0.008082 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.746324e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 9 16 8 9 5 7 8 12 13 8 14 15 9 10 11 1.3954 0.9957 1.2707 1.2525 1.4186 1.4596 1.4201 1.0281 1.0305 1.3775 1.0207 1.0149 1.5237 1.1086 1.107 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 9 5 5 7 4 4 12 8 8 14 4 4 4 9 9 10 2 2 4 1 1 3 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 16 7 8 8 12 13 13 14 15 15 9 10 11 10 11 11 4 6 6 3 7 7 109.8275 121.62 118.9287 118.7022 112.6317 111.2976 113.8728 118.4438 118.2597 123.2407 112.5363 112.3843 106.7719 108.1694 109.5626 107.2625 121.0785 124.9286 113.9882 122.6648 110.6251 126.6957 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 16 16 7 7 8 8 5 5 5 8 8 8 5 5 7 7 14 14 15 15 4 4 10 10 11 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 9 9 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 3 7 12 13 12 13 9 10 11 9 10 11 2 6 2 6 2 4 2 4 1 3 1 3 1 1.446 -179.8477 70.7198 -58.5621 -119.3264 111.3917 55.0642 -67.3488 175.3084 -114.9117 122.6754 5.3325 -176.0218 4.7306 -5.7721 174.9804 177.8912 -2.8948 0.5164 179.7304 -178.7543 -0.1126 -53.9956 124.6462 62.6248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0504 AuxInfo=1/0/N:7,9,8,6,5,4,1,3,2/CRV:2.3,3.3,8.1,9.1/rA:16OO1O1NNNCC3C3HHHHHHH/rB:;;;s4;;s4;s2s4s6;s1s3s7;s7;s7;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.751698 0.000000 2.272561 3.390561 0.000000 3.573767 2.320480 2.748269 0.000000 4.159299 3.564445 3.515166 1.395020 0.000000 5.732876 2.280700 4.214064 2.339902 2.671750 0.000000 2.380829 2.883409 2.410414 1.452577 2.426921 3.711435 0.000000 4.570465 1.233025 3.226571 1.394709 2.415347 1.382551 2.504138 0.000000 1.356929 3.505085 1.224153 2.408937 3.195007 4.424390 1.501830 3.273856 0.000000 2.499212 3.854407 3.232881 2.089685 2.530297 4.392774 1.095182 3.339359 2.145219 0.000000 2.853498 2.580044 2.929801 2.096139 3.299748 3.988479 1.094404 2.649457 2.118540 1.787502 0.000000 4.431596 4.112385 4.250245 1.956429 1.019160 3.325214 2.646884 3.036556 3.676008 2.360452 3.435559 0.000000 3.698733 4.163546 3.179471 1.959097 1.019081 3.432958 2.573501 3.099737 2.895374 2.586364 3.614172 1.633781 0.000000 5.937184 3.193209 4.541428 2.529421 2.288437 1.014410 3.981911 2.098777 4.695778 4.473834 4.468628 2.912853 3.030517 0.000000 6.569592 2.556261 4.901855 3.282176 3.682842 1.014457 4.577295 2.096968 5.233712 5.322472 4.707437 4.308317 4.424791 1.732133 0.000000 0.980895 5.340026 2.398000 4.311487 4.852426 6.324661 3.251121 5.211311 1.948530 3.453602 3.702171 5.228340 4.274596 6.531458 7.119199 0.000000 3.0212951 1.0616128 0.9265811 -13.99299 -10.04383 -10.01265 -9.95881 -1.04858 -0.97390 -0.95897 -0.92608 -0.80788 -0.76731 -0.69297 -0.59962 -0.53243 -0.50257 -0.49885 -0.47728 -0.45553 -0.44486 -0.42691 -0.40975 -0.37176 -0.36244 -0.34430 -0.33640 -0.29145 -0.24916 -0.24303 -0.21044 -0.20729 -0.19889 -0.05458 0.02628 0.03292 0.03911 0.08219 0.09047 0.10146 0.11633 0.13607 0.15003 0.16617 0.17563 0.18897 0.21599 0.24593 0.25753 0.29910 0.30476 0.33434 0.34316 0.34918 0.36360 0.38169 0.41041 0.42500 0.47862 0.48712 0.50027 0.51932 0.54377 0.55536 0.58426 0.59944 0.60915 0.62980 0.64747 0.65933 0.72869 0.76213 0.78980 0.81080 0.82667 0.85011 0.85776 0.88618 0.91793 0.93135 0.94346 0.96650 0.99994 1.00334 1.07472 1.11711 1.12403 1.35850 1.40319 1.45077 1.55841 1.68346 1.69301 22.34118 22.39251 22.58182 31.40514 31.47133 31.47635 41.43776 41.52251 41.57477 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 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 -18.82526 -18.77226 -18.71086 -14.04909 -14.03998 -13.99299 -10.04383 -10.01265 -9.95881 -1.04858 -0.97390 -0.95897 -0.92608 -0.80788 -0.76731 -0.69297 -0.59962 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13229 0.85945 0.95200 0.86128 1.01608 1.25248 1.21055 0.20220 0.48651 0.42468 1.13243 0.85929 0.96761 0.83533 1.26538 1.04497 1.10455 0.44541 0.23746 0.38934 1.13251 0.85917 0.97841 0.83867 1.29724 1.02077 1.07236 0.43518 0.31469 0.24749 1.15907 0.83127 0.81826 0.63568 0.99871 0.91284 1.19421 0.17138 0.06410 0.36237 1.15946 0.83088 0.85595 0.80141 1.17155 0.83885 1.02587 0.45862 0.11564 0.25738 1.15906 0.83139 0.82137 0.71271 0.99165 1.02064 1.14920 0.25443 0.23268 0.47051 1.17421 0.81420 0.73734 0.63132 0.80760 0.97573 0.90905 0.06951 0.23356 0.13891 1.17446 0.81454 0.79720 0.08314 0.84376 0.86630 0.80460 0.11222 0.07653 0.13018 1.17459 0.81402 0.81567 0.17492 0.82946 0.76978 0.86902 0.07934 0.15666 0.11889 0.51236 0.24293 0.50350 0.19298 0.50894 0.20909 0.50857 0.19812 0.48667 0.17318 0.49097 0.17815 0.47629 0.13859 1.8119 4.9361 -0.3023 5.2668 -40.1127 -53.4765 -53.8376 -3.1557 -1.4321 -0.7952 9.0295 -4.3342 -4.6953 -3.1557 -1.4321 -0.7952 6.3203 15.0555 -4.8453 9.3148 -10.7251 29.0833 -0.3666 2.5338 -0.9088 7.3574 -739.5447 -312.2427 -170.2691 -21.5508 26.4333 -6.3930 -14.1501 4.0414 3.8368 -236.0697 -201.9937 -80.6303 -2.7255 -2.0079 2.7244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0504 AuxInfo=1/0/N:7,9,8,6,5,4,1,3,2/CRV:2.3,3.3,8.1,9.1/rA:16OO1O1NNNCC3C3HHHHHHH/rB:;;;s4;;s4;s2s4s6;s1s3s7;s7;s7;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.750101 0.000000 2.324258 4.377420 0.000000 3.697583 2.343947 2.852371 0.000000 4.342746 3.612720 2.965691 1.418638 0.000000 5.862302 2.348709 4.612643 2.346205 2.668367 0.000000 2.401375 2.786150 2.484179 1.459608 2.512809 3.690708 0.000000 4.676561 1.270656 3.831012 1.420069 2.445016 1.377510 2.477490 0.000000 1.395362 3.859949 1.252462 2.481321 3.043390 4.594247 1.523713 3.526726 0.000000 2.602257 3.558979 3.189671 2.142899 2.906880 4.388665 1.108646 3.248704 2.145766 0.000000 2.689482 2.233469 3.176200 2.070861 3.391116 3.836165 1.107017 2.470356 2.162586 1.784090 0.000000 4.668578 4.254804 3.609201 2.047444 1.028106 3.345461 2.884495 3.139495 3.529589 2.883648 3.831705 0.000000 4.082423 4.172343 2.298744 2.033823 1.030503 3.311140 2.786774 3.080053 2.760083 3.286104 3.727003 1.725249 0.000000 6.030615 3.236334 4.534069 2.474149 2.207677 1.020729 3.926749 2.068534 4.688219 4.535510 4.331082 2.823170 2.809592 0.000000 6.663895 2.589799 5.461531 3.276138 3.681222 1.014916 4.523540 2.061908 5.440282 5.245427 4.484827 4.335737 4.286802 1.790999 0.000000 0.995733 5.535271 2.412089 4.440384 4.917201 6.528213 3.276393 5.420556 1.970041 3.528412 3.598367 5.282405 4.467419 6.633495 7.329461 0.000000 3.0098814 0.9961155 0.8492005 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2246 LenP2D= 8239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.52D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -507.556684896229 -507.340157074640 0.216527821589 -507.736715062816 -0.396557988176 -507.810053579674 -0.073338516859 -507.828218279690 -0.018164700016 -507.832908047654 -0.004689767964 -507.833206056904 -0.000298009250 -507.833243226358 -0.000037169454 -507.833246648072 -0.000003421714 -507.833195325138 0.000051322934 -507.833195288099 0.000000037039 -507.833195429087 -0.000000140988 -507.833195436459 -0.000000007371 -507.833195448035 -0.000000011576 -507.833195448488 -0.000000000453 -507.833195448514 -0.000000000026 -507.833195448525 -0.000000000011 -507.833195449 17 5.062819095611e+02 -2.143839563848e+03 6.538705964035e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15896902. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.12852587e-01 1.94200658e+00 -1.18927088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 7 6 6 6 1 1 1 1 1 1 1 0.022400640 0.013552071 -0.019569146 0.014017713 -0.043023402 -0.023153968 -0.006213118 -0.016363315 0.033863899 -0.000097079 -0.010453022 -0.014581664 0.000853485 0.013883871 0.004185132 -0.008745303 0.014581248 0.006769957 -0.010859065 -0.002483193 -0.002050462 -0.020643314 0.020457471 0.019103612 -0.005409720 -0.000033783 -0.008165092 0.002919075 0.002793760 -0.005752768 -0.000373381 -0.005614510 -0.005098475 -0.007779371 0.014931702 -0.008383068 0.003391554 0.005982007 0.018281159 0.005067652 0.005097358 0.000588433 0.004676530 -0.007467697 -0.003905180 0.006793704 -0.005840567 0.007867630 0.043023402 0.013335554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -507.854506880275 -507.854527326503 -0.000020446228 -507.854525550922 0.000001775581 -507.854527737392 -0.000002186470 -507.854527761147 -0.000000023755 -507.854527774602 -0.000000013455 -507.854527775910 -0.000000001308 -507.854527776088 -0.000000000178 -507.854527776094 -0.000000000006 -507.854527776092 0.000000000001 -507.854527776 10 5.056884386464e+02 -2.125878546171e+03 6.452678343874e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15895675. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -18.827023 -18.785853 -18.720545 -14.053266 -14.030883 -14.004977 -10.054636 -10.019078 -9.956828 -1.034470 -0.960495 -0.952646 -0.902574 -0.817407 -0.757611 -0.681609 -0.587615 -0.526572 -0.501914 -0.488685 -0.480411 -0.452995 -0.437513 -0.425203 -0.417370 -0.367426 -0.356423 -0.349741 -0.338915 -0.293710 -0.256735 -0.238894 -0.217152 -0.209754 -0.201755 -0.066792 0.013547 0.024711 0.049175 0.074612 0.091170 0.112352 0.128425 0.138090 0.143332 0.155960 0.163241 0.185155 0.215818 0.233082 0.241649 0.269542 0.298524 0.311138 0.329107 0.346545 0.358215 0.381726 0.399634 0.426653 0.459788 0.481985 0.494562 0.497131 0.532237 0.547015 0.549525 0.593659 0.618285 0.623039 0.652475 0.669427 0.711146 0.752342 0.784094 0.805858 0.819921 0.824167 0.854549 0.880177 0.899824 0.913958 0.950218 0.978573 1.018014 1.030738 1.081740 1.123315 1.155229 1.325184 1.375203 1.406758 1.552850 1.649522 1.679135 22.329538 22.380087 22.577451 31.405255 31.455985 31.462696 41.432411 41.504185 41.558444 29.116101 29.117341 29.118289 22.048455 22.050269 22.046086 15.958146 15.960923 15.956101 2.508498 2.332459 2.704836 2.292919 2.090894 1.913758 1.787802 1.880447 1.849254 1.528152 1.350357 1.493462 1.790563 1.607354 1.659480 2.009109 1.640254 1.794279 2.068208 2.254827 2.393874 2.365056 1.882705 1.892083 2.071745 2.310136 2.283671 2.219908 1.707979 1.588681 1.997955 1.689582 1.683545 1.351363 1.564839 2.197896 1.855174 1.465053 1.894392 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-0.80025 -1.43890 -0.53261 -0.73170 0.38879 -0.64966 -0.58876 -0.24820 -0.17028 -0.06323 0.10824 0.21231 0.06035 -0.62959 -0.30903 -0.11358 0.34457 0.15272 0.23255 0.26555 -0.01434 -0.01894 -0.07910 -0.00705 -0.00295 -0.00373 -0.00816 0.00277 0.00626 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13237 0.85938 0.95503 0.88644 1.00323 1.25286 1.18977 0.21718 0.49564 0.41125 1.13250 0.85924 0.96969 0.85329 1.26218 1.03612 1.08798 0.46282 0.27553 0.38229 1.13254 0.85917 0.97603 0.85611 1.28866 1.03279 1.05387 0.45764 0.38258 0.21557 1.15915 0.83127 0.81823 0.65947 0.97151 0.94487 1.15656 0.15042 0.12439 0.33499 1.15933 0.83117 0.83646 0.78225 1.22862 0.85600 0.97074 0.53821 0.14299 0.23778 1.15907 0.83138 0.82250 0.71362 0.98541 1.04445 1.12827 0.23480 0.26763 0.43798 1.17422 0.81424 0.73210 0.64816 0.79702 0.98305 0.89676 0.05311 0.22673 0.12505 1.17454 0.81451 0.79790 0.10898 0.83991 0.84230 0.79903 0.11119 0.07669 0.12944 1.17473 0.81401 0.81772 0.21978 0.83179 0.70693 0.87206 0.09111 0.16679 0.08703 0.50603 0.23621 0.49120 0.19793 0.49804 0.20612 0.48772 0.18090 0.47750 0.16956 0.48971 0.17687 0.47130 0.14476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C H H H H H H H -0.403156 -0.321652 -0.254956 -0.150847 -0.583556 -0.625109 -0.450453 0.305516 0.218057 0.257761 0.310872 0.295836 0.331385 0.352936 0.333428 0.383937 0.00000 4.98724390e-01 1.47480742e+00 2.55585843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2676 3.7486 0.6496 4.0101 -40.2070 -51.7838 -57.1204 -3.9080 -3.9098 -3.6913 9.4967 -2.0801 -7.4167 -3.9080 -3.9098 -3.6913 7.5559 1.1397 2.1875 7.7152 -11.5040 25.6581 -4.5162 -2.9083 7.2253 0.9535 -777.7415 -260.0188 -220.2938 -17.8491 -3.9218 -28.0362 -56.3219 -29.5422 -48.3696 -244.4056 -249.1188 -82.9142 -30.9307 -11.8870 -10.5775 0 -507.8545278 3.092E-9 1.203E-4 7.0605916,-1.5464678,-5.5141238,-2.9055232,-2.9068243,-2.7444031 C01 [X(C3H7N3O3)] 0.4987244 1.4748074 0.2555858 @ 0.000193449 -0.000080939 -0.000120913 -0.000035073 0.000154183 0.000056050 -0.000010317 0.000026007 -0.000247322 -0.000289028 0.000006695 0.000005553 0.000191293 -0.000111514 -0.000051758 -0.000041821 0.000025385 0.000012227 -0.000010196 -0.000027783 -0.000092934 0.000240975 -0.000230653 -0.000100811 -0.000091836 -0.000021445 0.000488752 -0.000014477 0.000018555 -0.000031588 0.000016341 0.000100555 0.000036028 -0.000017618 0.000045046 0.000006033 -0.000018748 0.000032090 0.000063575 -0.000018844 -0.000005599 -0.000001461 -0.000024352 0.000035045 -0.000013198 -0.000069747 0.000034372 -0.000008233 126.0504 AuxInfo=1/0/N:7,9,8,6,5,4,1,3,2/CRV:2.3,3.3,8.1,9.1/rA:16OO1O1NNNCC3C3HHHHHHH/rB:;;;s4;;s4;s2s4s6;s1s3s7;s7;s7;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000067308 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0504 0 1 AuxInfo=1/0/N:7,9,8,6,5,4,1,3,2/CRV:2.3,3.3,8.1,9.1/rA:16OO1O1NNNCC3C3HHHHHHH/rB:;;;s4;;s4;s2s4s6;s1s3s7;s7;s7;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24577.inp" -scrdir="/scratch/" chk=000067308-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 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 (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| 0.000538 0.000123 0.016698 0.005548 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.560995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.0677276448 104 244 104 35 35 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0504 AuxInfo=1/0/N:7,9,8,6,5,4,1,3,2/CRV:2.3,3.3,8.1,9.1/rA:16OO1O1NNNCC3C3HHHHHHH/rB:;;;s4;;s4;s2s4s6;s1s3s7;s7;s7;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.750101 0.000000 2.324258 4.377420 0.000000 3.697583 2.343947 2.852371 0.000000 4.342746 3.612720 2.965692 1.418638 0.000000 5.862302 2.348709 4.612643 2.346206 2.668368 0.000000 2.401375 2.786150 2.484179 1.459608 2.512809 3.690709 0.000000 4.676561 1.270656 3.831013 1.420070 2.445016 1.377510 2.477490 0.000000 1.395362 3.859949 1.252462 2.481321 3.043390 4.594247 1.523713 3.526727 0.000000 2.602257 3.558980 3.189672 2.142900 2.906881 4.388666 1.108646 3.248705 2.145766 0.000000 2.689482 2.233469 3.176201 2.070861 3.391117 3.836166 1.107017 2.470356 2.162587 1.784090 0.000000 4.668578 4.254804 3.609202 2.047443 1.028106 3.345461 2.884495 3.139495 3.529589 2.883648 3.831705 0.000000 4.082423 4.172343 2.298745 2.033823 1.030502 3.311140 2.786774 3.080052 2.760083 3.286104 3.727003 1.725249 0.000000 6.030615 3.236334 4.534069 2.474149 2.207677 1.020729 3.926749 2.068534 4.688219 4.535510 4.331082 2.823169 2.809591 0.000000 6.663895 2.589799 5.461531 3.276138 3.681222 1.014916 4.523540 2.061907 5.440281 5.245427 4.484827 4.335737 4.286801 1.790999 0.000000 0.995732 5.535271 2.412088 4.440383 4.917201 6.528213 3.276392 5.420556 1.970041 3.528411 3.598367 5.282405 4.467418 6.633495 7.329460 0.000000 C3H7N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0504 AuxInfo=1/0/N:7,9,8,6,5,4,1,3,2/CRV:2.3,3.3,8.1,9.1/rA:16OO1O1NNNCC3C3HHHHHHH/rB:;;;s4;;s4;s2s4s6;s1s3s7;s7;s7;s5;s5;s6;s6;s1;/rC:;;;;;;;;;;;;;;;; 3.0098812 0.9961154 0.8492005 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= 2346 NPrTT= 12145 LenC2= 2246 LenP2D= 8239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.52D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -507.590621901002 -507.357884804925 0.232737096077 -507.744951188431 -0.387066383507 -507.821532348250 -0.076581159819 -507.841284459924 -0.019752111674 -507.853082563333 -0.011798103409 -507.854454668175 -0.001372104842 -507.854512695859 -0.000058027685 -507.854520964935 -0.000008269076 -507.854518288048 0.000002676887 -507.854517865559 0.000000422489 -507.854518493880 -0.000000628321 -507.854518500509 -0.000000006629 -507.854518513021 -0.000000012511 -507.854518513899 -0.000000000879 -507.854518513911 -0.000000000012 -507.854518513921 -0.000000000010 -507.854518514 17 5.056884944378e+02 -2.125878605377e+03 6.452678647804e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15895847. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15888064. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.74D-15 1.96D-09 XBig12= 1.01D+02 4.34D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.74D-15 1.96D-09 XBig12= 5.59D+01 1.65D+00. 48 vectors produced by pass 2 Test12= 4.74D-15 1.96D-09 XBig12= 1.46D-01 5.29D-02. 48 vectors produced by pass 3 Test12= 4.74D-15 1.96D-09 XBig12= 5.90D-05 1.03D-03. 33 vectors produced by pass 4 Test12= 4.74D-15 1.96D-09 XBig12= 5.10D-09 1.04D-05. 4 vectors produced by pass 5 Test12= 4.74D-15 1.96D-09 XBig12= 8.50D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 229 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.196 2.590 66.262 -4.543 -2.211 46.692 112.480 8.399 136.255 -12.661 -12.476 80.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT312.100S Fri Jun 2 00:15:16 2017 -18.82702 -18.78585 -18.72055 -14.05327 -14.03088 -14.00497 -10.05463 -10.01908 -9.95683 -1.03447 -0.96049 -0.95264 -0.90258 -0.81740 -0.75761 -0.68161 -0.58761 -0.52657 -0.50191 -0.48868 -0.48041 -0.45300 -0.43751 -0.42520 -0.41737 -0.36743 -0.35642 -0.34974 -0.33892 -0.29371 -0.25673 -0.23889 -0.21715 -0.20976 -0.20176 -0.06679 0.01354 0.02471 0.04918 0.07462 0.09117 0.11235 0.12844 0.13809 0.14333 0.15596 0.16326 0.18515 0.21581 0.23307 0.24165 0.26953 0.29850 0.31113 0.32911 0.34656 0.35827 0.38169 0.39968 0.42664 0.45979 0.48199 0.49457 0.49715 0.53224 0.54700 0.54953 0.59367 0.61828 0.62304 0.65248 0.66941 0.71116 0.75231 0.78407 0.80586 0.81991 0.82413 0.85454 0.88017 0.89982 0.91395 0.95021 0.97858 1.01802 1.03074 1.08171 1.12331 1.15524 1.32515 1.37517 1.40675 1.55285 1.64952 1.67913 22.32954 22.38009 22.57745 31.40526 31.45598 31.46270 41.43242 41.50419 41.55844 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C H H H H H H H -0.403151 -0.321614 -0.254975 -0.150860 -0.583504 -0.625167 -0.450419 0.305455 0.218128 0.257752 0.310856 0.295822 0.331374 0.352944 0.333433 0.383927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N N N C C C -0.019224 -0.321614 -0.254975 -0.150860 0.043691 0.061210 0.118189 0.305455 0.218128 0.00000 -5.48555436e-01 1.33732730e+00 6.32230583e-01 7.91955632e+01 2.59011928e+00 6.62622003e+01 -4.54290925e+00 -2.21144105e+00 4.66921993e+01 -10.2337 -5.9312 -0.0010 -0.0010 -0.0009 7.6158 54.7843 60.2164 108.7890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.7393 60.2026 108.7872 178.7633 268.4798 287.7190 354.5502 375.3107 436.1162 486.6939 505.9400 519.8997 571.7911 606.0984 634.7621 673.2396 721.8478 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