Gaussian 09 GINC-KIMIK2102 CBGUSER 000148247 EM64L-G09RevD.01 23-Jul-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 112.0437 0 1 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/CRV:3.3,4.2,6.1,7.1/rA:12OO1O1NN2CCC3HHHH/rB:;;;s3s4;s4;s1s6;s1s2s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5358.inp" -scrdir="/scratch/" chk=000148247.chk nprocshared=8 mem=21GB #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 000148247 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 14 14 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 5 5 6 8 7 9 10 11 12 1.4407 1.3746 1.2231 1.235 1.4421 1.4217 1.3725 1.5113 1.0952 1.0939 1.0951 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 3 4 4 4 7 7 9 1 1 1 6 6 11 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 8 8 4 7 9 10 9 10 10 6 11 12 11 12 12 2 4 4 108.6708 124.0857 123.0545 112.5388 109.9119 101.6902 108.9487 112.584 111.2821 112.1393 109.9433 105.5574 108.0103 109.8352 112.0477 112.3115 108.942 123.4038 108.2975 128.296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 6 8 5 5 5 8 8 8 5 5 6 6 4 4 4 9 9 9 10 10 10 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 6 11 12 2 4 3 3 7 9 10 7 9 10 1 2 1 2 1 11 12 1 11 12 1 11 12 16.2123 -103.8039 137.5016 172.6224 -7.9303 6.992 179.9957 -172.5824 69.8417 -52.3927 13.7637 -103.8122 133.9534 -178.0777 1.3344 -4.3481 175.064 -17.5706 99.7533 -137.2384 98.308 -144.3681 -21.3599 -138.0729 -20.7489 102.2593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 12 12 12 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= 1596 NPrTT= 8436 LenC2= 1553 LenP2D= 6044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 4.65D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00806 0.01646 0.02791 0.03800 0.04632 0.05064 0.05513 0.05945 0.08563 0.09255 0.11509 0.11777 0.18042 0.21954 0.23726 0.25089 0.28285 0.31152 0.34124 0.34293 0.34364 0.34395 0.34825 0.38257 0.41226 0.44523 0.50050 0.86401 0.94594 RFO step: Lambda=-1.83736162D-08. 1 2 0.00038393 0.00000017 0.00000446 0.00000445 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.83166 2.66216 2.32558 2.41235 2.65209 2.79238 2.71940 2.93485 2.08660 2.08347 2.08169 2.07742 1.92934 2.18844 2.10246 1.99148 1.95654 1.76746 1.92055 1.92719 1.97920 1.98090 1.88631 1.85374 1.86998 1.86607 1.96498 1.97612 1.92555 2.18357 1.85643 2.24312 0.19444 -1.90948 2.30935 3.06183 -0.09070 0.01178 3.10736 -3.01706 1.16743 -0.91344 0.16798 -1.93071 2.27160 3.12586 -0.02716 -0.05682 3.07334 -0.20767 1.83368 -2.25031 1.84895 -2.39289 -0.19369 -2.27290 -0.23156 1.96764 0.00000 -0.00003 0.00003 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00012 0.00003 0.00009 -0.00021 0.00000 -0.00014 -0.00014 0.00003 0.00000 0.00003 0.00000 -0.00012 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00006 0.00010 -0.00001 0.00005 -0.00008 -0.00009 -0.00001 0.00006 0.00004 0.00010 -0.00011 -0.00007 0.00000 0.00007 0.00079 0.00080 0.00090 -0.00048 -0.00051 0.00026 -0.00034 -0.00012 -0.00008 -0.00001 0.00045 0.00048 0.00055 0.00056 0.00053 0.00003 -0.00001 -0.00071 -0.00076 -0.00079 -0.00079 -0.00083 -0.00086 -0.00085 -0.00090 -0.00093 -0.00004 -0.00003 0.00001 0.00003 0.00012 0.00006 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00007 0.00006 -0.00002 -0.00005 -0.00004 -0.00004 -0.00003 0.00010 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00024 0.00027 0.00021 -0.00015 -0.00015 0.00037 -0.00038 -0.00056 -0.00064 -0.00064 0.00014 0.00006 0.00007 0.00067 0.00066 -0.00001 -0.00001 -0.00022 -0.00021 -0.00019 -0.00024 -0.00023 -0.00021 -0.00014 -0.00013 -0.00011 0.00004 0.00009 0.00003 0.00011 -0.00009 0.00006 -0.00012 -0.00012 0.00003 -0.00002 0.00003 0.00000 -0.00010 -0.00007 0.00007 -0.00005 -0.00003 -0.00003 -0.00010 0.00006 0.00009 0.00002 -0.00005 -0.00007 0.00001 0.00004 0.00000 0.00008 -0.00006 -0.00005 0.00000 0.00005 0.00103 0.00106 0.00111 -0.00063 -0.00066 0.00063 -0.00072 -0.00068 -0.00073 -0.00065 0.00059 0.00055 0.00063 0.00123 0.00119 0.00002 -0.00002 -0.00093 -0.00097 -0.00098 -0.00103 -0.00106 -0.00107 -0.00100 -0.00103 -0.00105 2.83170 2.66225 2.32561 2.41247 2.65201 2.79244 2.71928 2.93473 2.08663 2.08345 2.08171 2.07741 1.92924 2.18837 2.10252 1.99143 1.95651 1.76743 1.92045 1.92725 1.97929 1.98091 1.88626 1.85367 1.86999 1.86611 1.96498 1.97621 1.92548 2.18352 1.85644 2.24317 0.19548 -1.90841 2.31046 3.06120 -0.09136 0.01241 3.10664 -3.01774 1.16670 -0.91408 0.16857 -1.93017 2.27223 3.12709 -0.02597 -0.05680 3.07333 -0.20860 1.83271 -2.25129 1.84792 -2.39395 -0.19477 -2.27390 -0.23259 1.96660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.001661 0.000384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.543508e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 5 5 6 8 7 9 10 11 12 1.4985 1.4088 1.2306 1.2766 1.4034 1.4777 1.439 1.5531 1.1042 1.1025 1.1016 1.0993 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 5 5 6 3 4 4 4 7 7 9 1 1 1 6 6 11 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 6 8 8 4 7 9 10 9 10 10 6 11 12 11 12 12 2 4 4 110.5429 125.3882 120.4619 114.1033 112.1018 101.2678 110.0395 110.4199 113.3998 113.497 108.0773 106.2116 107.142 106.9181 112.5848 113.2235 110.3257 125.1093 106.3658 128.5215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 6 8 5 5 5 8 8 8 5 5 6 6 4 4 4 9 9 9 10 10 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 6 11 12 2 4 3 3 7 9 10 7 9 10 1 2 1 2 1 11 12 1 11 12 1 11 11.1408 -109.4049 132.3161 175.4297 -5.1966 0.675 178.0388 -172.8647 66.8889 -52.336 9.6245 -110.6218 130.1533 179.0989 -1.556 -3.2554 176.0897 -11.8983 105.0621 -128.933 105.9369 -137.1027 -11.0978 -130.2277 -13.2673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/CRV:3.3,4.2,6.1,7.1/rA:12OO1O1NN2CCC3HHHH/rB:;;;s3s4;s4;s1s6;s1s2s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;; 0.000000 2.288342 0.000000 4.401585 4.119889 0.000000 2.226607 2.336706 2.195032 0.000000 3.609542 2.927742 1.235014 1.442131 0.000000 2.351089 3.509248 2.663372 1.421681 2.529619 0.000000 1.440747 3.459128 4.083226 2.275034 3.681592 1.511267 0.000000 1.374583 1.223069 3.487451 1.372483 2.474392 2.323949 2.287623 0.000000 2.940288 4.044818 2.842573 2.057177 2.886505 1.095244 2.164493 2.934748 0.000000 3.221999 4.301038 2.575958 2.100514 2.827847 1.093861 2.174038 3.164011 1.792588 0.000000 2.061708 3.971391 4.540046 2.886715 4.204854 2.173858 1.095098 2.890204 3.022825 2.362974 0.000000 2.083580 4.250129 4.822835 3.151925 4.521427 2.176036 1.093708 3.130656 2.354352 2.820523 1.781297 0.000000 3.5568971 1.9919735 1.3016619 -10.07553 -9.99581 -9.98229 -1.12500 -1.07625 -0.98277 -0.92270 -0.75696 -0.69927 -0.64025 -0.55374 -0.52205 -0.50372 -0.47745 -0.44778 -0.43402 -0.41647 -0.39514 -0.39140 -0.38383 -0.34328 -0.27883 -0.27612 -0.25765 -0.23218 -0.14591 -0.02514 0.01025 0.04287 0.06652 0.09295 0.10381 0.12562 0.12625 0.16379 0.17922 0.19935 0.20470 0.21852 0.26104 0.26919 0.28761 0.29786 0.31449 0.33450 0.36613 0.40035 0.40424 0.43948 0.46900 0.50282 0.54451 0.58975 0.60178 0.62587 0.63955 0.67566 0.75650 0.76484 0.80582 0.81431 0.83330 0.84094 0.87535 0.93845 0.96130 0.99907 1.03288 1.12614 1.15862 1.21079 1.35829 1.53845 1.60435 1.69664 22.32788 22.43711 22.55936 31.25858 31.40224 41.41250 41.46897 41.51671 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 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 -18.83692 -18.83556 -18.77476 -14.16414 -14.09995 -10.07553 -9.99581 -9.98229 -1.12500 -1.07625 -0.98277 -0.92270 -0.75696 -0.69927 -0.64025 -0.55374 -0.52205 -0.50372 -0.47745 -0.44778 -0.43402 -0.41647 -0.39514 -0.39140 -0.38383 -0.34328 -0.27883 -0.27612 -0.25765 -0.23218 -0.14591 -0.02514 0.01025 0.04287 0.06652 0.09295 0.10381 0.12562 0.12625 0.16379 0.17922 0.19935 0.20470 0.21852 0.26104 0.26919 0.28761 0.29786 0.31449 0.33450 0.36613 0.40035 0.40424 0.43948 0.46900 0.50282 0.54451 0.58975 0.60178 0.62587 0.63955 0.67566 0.75650 0.76484 0.80582 0.81431 0.83330 0.84094 0.87535 0.93845 0.96130 0.99907 1.03288 1.12614 1.15862 1.21079 1.35829 1.53845 1.60435 1.69664 22.32788 22.43711 22.55936 31.25858 31.40224 41.41250 41.46897 41.51671 -0.00056 0.58051 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.01486 -0.09661 0.05524 0.05312 0.02720 -0.01882 0.02842 -0.02232 0.00502 -0.01243 -0.02010 0.00363 0.01648 0.00970 0.00142 0.01326 -0.01148 0.04199 0.00182 0.00274 -0.01242 0.00518 -0.00002 -0.00486 -0.04848 0.00059 0.01052 0.00988 -0.02568 -0.00598 0.03664 0.00046 0.00317 -0.00240 -0.00930 0.00020 0.00349 -0.03245 0.00777 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13237 0.85927 0.95757 0.86873 1.16951 0.98549 1.28606 0.35188 0.12613 0.44992 1.13253 0.85915 0.98232 0.82906 1.30386 1.04794 1.03367 0.43177 0.20062 0.35536 1.13268 0.85893 0.99211 0.91404 1.16045 1.19614 0.96428 0.30986 0.30247 0.34981 1.15931 0.83080 0.85102 0.66476 0.95850 0.97024 1.14363 0.12020 0.07168 0.42028 1.16066 0.82936 0.98254 0.86829 0.79874 1.08709 0.75842 0.03292 0.14386 0.20191 1.17416 0.81430 0.73829 0.59192 0.91300 0.80628 0.98485 0.08377 0.04528 0.25175 1.17429 0.81421 0.74934 0.59753 0.87924 0.76068 0.99666 0.06932 0.05597 0.21458 1.17439 0.81438 0.80191 0.09611 0.83224 0.88834 0.80780 0.15214 0.02549 0.13929 0.51368 0.21443 0.51017 0.20932 0.51751 0.23577 0.51577 0.23768 -0.6956 5.6766 0.0342 5.7192 -55.2923 -46.8876 -42.0987 -5.1074 -0.4938 0.1014 -7.1995 1.2053 5.9942 -5.1074 -0.4938 0.1014 -7.5710 14.9166 -0.0372 0.0916 2.7176 0.6037 1.6446 -1.5189 -0.0584 0.1460 -668.7816 -395.2802 -49.0664 -11.4814 0.4863 -12.4459 -0.1099 -0.2191 -0.0057 -159.5121 -100.5524 -65.1852 0.0917 2.1724 0.8055 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/CRV:3.3,4.2,6.1,7.1/rA:12OO1O1NN2CCC3HHHH/rB:;;;s3s4;s4;s1s6;s1s2s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;; 0.000000 2.343775 0.000000 4.490454 4.179872 0.000000 2.279887 2.406503 2.224271 0.000000 3.612468 2.927564 1.276562 1.403428 0.000000 2.440647 3.637016 2.739594 1.477662 2.560276 0.000000 1.498451 3.575014 4.194990 2.343562 3.716909 1.553054 0.000000 1.408756 1.230643 3.563602 1.439045 2.467425 2.447677 2.389865 0.000000 3.115398 4.238786 2.856038 2.126241 2.928438 1.104183 2.234567 3.119788 0.000000 3.283997 4.383082 2.669929 2.129756 2.843936 1.102523 2.234482 3.247463 1.786138 0.000000 2.105201 4.128009 4.717323 3.005031 4.295895 2.222508 1.101582 3.023524 3.066273 2.427038 0.000000 2.100618 4.296181 4.919709 3.183957 4.529617 2.228662 1.099322 3.172236 2.432942 2.952724 1.806456 0.000000 3.3379627 1.9357101 1.2467365 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= 87 88 88 88 88 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 1596 NPrTT= 8436 LenC2= 1551 LenP2D= 5999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.19D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -451.054174758993 -450.998634821524 0.055539937469 -450.888773076933 0.109861744591 -449.230989665647 1.657783411287 -449.230988393339 0.000001272308 -449.224755680859 0.006232712479 -449.508808760164 -0.284053079304 -437.831203846218 11.677604913946 -448.591368499525 -10.760164653307 -451.161600745956 -2.570232246431 -450.945322691306 0.216278054650 -451.169156130784 -0.223833439478 -451.268185205929 -0.099029075145 -451.272659148779 -0.004473942849 -451.274125608258 -0.001466459480 -451.274169358142 -0.000043749884 -451.274174898432 -0.000005540290 -451.274176548269 -0.000001649837 -451.274176959913 -0.000000411644 -451.274176975047 -0.000000015134 -451.274176977885 -0.000000002838 -451.274176977916 -0.000000000031 -451.274176978 22 4.501548449009e+02 -1.817539321361e+03 5.365196096490e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 2818572288 MDV= 2810859765 LenX= 2810859765 LenY= 2810851580 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73657241e-01 2.23336491e+00 1.34521360e-02 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 7 7 6 6 6 1 1 1 1 -0.027692631 -0.003101041 -0.004819131 -0.001343751 -0.024346522 0.000036636 0.035350112 0.024458463 -0.002089749 0.033342900 -0.008478394 0.003671300 -0.032615058 -0.021658629 0.003511314 0.012240555 0.028649439 -0.005006631 -0.012424594 0.027637751 0.006936182 -0.012491313 -0.036359473 -0.000681980 0.005660219 0.006582819 -0.004788085 0.005552401 0.003313903 0.000517763 -0.001684867 0.002413728 0.005471122 -0.003893973 0.000887955 -0.002758741 0.036359473 0.016356985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -451.286095351779 -451.286125509333 -0.000030157555 -451.286124396433 0.000001112901 -451.286126006802 -0.000001610369 -451.286126117922 -0.000000111120 -451.286126549740 -0.000000431819 -451.286126550941 -0.000000001201 -451.286126552413 -0.000000001472 -451.286126552446 -0.000000000033 -451.286126552451 -0.000000000006 -451.286126552 10 4.495066871483e+02 -1.800514732899e+03 5.285025380687e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623558. IVT= 43038 IEndB= 43038 NGot= 2818572288 MDV= 2810859765 LenX= 2810859765 LenY= 2810851580 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= 3916 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 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 -18.840983 -18.823046 -18.791042 -14.153735 -14.109974 -10.086683 -10.004948 -9.992094 -1.089978 -1.050302 -0.981796 -0.907615 -0.754050 -0.693174 -0.630114 -0.545079 -0.507074 -0.491220 -0.477094 -0.438073 -0.428444 -0.413569 -0.400199 -0.384490 -0.369956 -0.342141 -0.284934 -0.277931 -0.269764 -0.223715 -0.141975 -0.040353 -0.015656 0.047272 0.062422 0.078625 0.086629 0.104044 0.112628 0.154894 0.174624 0.197483 0.203013 0.211893 0.233566 0.250424 0.275907 0.295321 0.306813 0.315199 0.328789 0.369598 0.411113 0.425880 0.476152 0.491303 0.535080 0.588395 0.595288 0.615043 0.643407 0.668856 0.745478 0.760387 0.793692 0.801780 0.830611 0.840500 0.878546 0.938228 0.951666 0.999252 1.017228 1.118700 1.153602 1.208922 1.352940 1.534650 1.596394 1.678281 22.293889 22.431654 22.537313 31.256697 31.398282 41.414811 41.457043 41.500469 29.115960 29.116994 29.116932 22.049475 22.043553 15.958952 15.958704 15.957663 2.435690 2.446196 2.721776 2.384662 1.803816 2.144770 1.722425 2.048828 1.127617 2.165694 1.667020 1.478942 1.889125 1.492764 2.360371 1.608984 2.163055 2.254059 2.363427 2.103283 2.447997 2.604611 2.544888 2.516253 2.166499 2.103784 1.369090 2.096431 2.634723 1.482735 2.386440 2.030781 1.543470 1.077924 1.622970 1.523802 2.802434 1.615098 2.044580 1.203303 1.431581 1.830001 2.744670 2.591429 1.985768 2.386227 2.101051 2.665457 3.113986 2.305529 2.241525 2.263756 2.493643 2.422534 2.564636 2.636787 2.667607 2.750401 2.821900 2.791503 2.587245 2.742019 2.745771 2.986432 2.526712 2.763571 3.604734 3.147876 3.605073 4.918115 4.975036 5.241163 57.397250 57.410531 57.380194 80.093542 80.061497 105.850523 105.849101 105.843198 4.495066871483D+02 PT413.300S 2017-07-23T05:34:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C H H H H -0.186920 -0.176267 -0.180768 -0.190422 0.136206 -0.403598 -0.311805 0.267922 0.271884 0.280501 0.246721 0.246545 0.00000 -10.08668 -10.00495 -9.99209 -1.08998 -1.05030 -0.98180 -0.90761 -0.75405 -0.69317 -0.63011 -0.54508 -0.50707 -0.49122 -0.47709 -0.43807 -0.42844 -0.41357 -0.40020 -0.38449 -0.36996 -0.34214 -0.28493 -0.27793 -0.26976 -0.22372 -0.14198 -0.04035 -0.01566 0.04727 0.06242 0.07862 0.08663 0.10404 0.11263 0.15489 0.17462 0.19748 0.20301 0.21189 0.23357 0.25042 0.27591 0.29532 0.30681 0.31520 0.32879 0.36960 0.41111 0.42588 0.47615 0.49130 0.53508 0.58839 0.59529 0.61504 0.64341 0.66886 0.74548 0.76039 0.79369 0.80178 0.83061 0.84050 0.87855 0.93823 0.95167 0.99925 1.01723 1.11870 1.15360 1.20892 1.35294 1.53465 1.59639 1.67828 22.29389 22.43165 22.53731 31.25670 31.39828 41.41481 41.45704 41.50047 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 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 -18.84098 -18.82305 -18.79104 -14.15373 -14.10997 -10.08668 -10.00495 -9.99209 -1.08998 -1.05030 -0.98180 -0.90761 -0.75405 -0.69317 -0.63011 -0.54508 -0.50707 -0.49122 -0.47709 -0.43807 -0.42844 -0.41357 -0.40020 -0.38449 -0.36996 -0.34214 -0.28493 -0.27793 -0.26976 -0.22372 -0.14198 -0.04035 -0.01566 0.04727 0.06242 0.07862 0.08663 0.10404 0.11263 0.15489 0.17462 0.19748 0.20301 0.21189 0.23357 0.25042 0.27591 0.29532 0.30681 0.31520 0.32879 0.36960 0.41111 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13247 0.85920 0.96181 0.88885 1.14973 0.96418 1.28188 0.36365 0.15357 0.46186 1.13258 0.85908 0.98715 0.83511 1.29315 1.04159 1.03390 0.42334 0.20073 0.35676 1.13275 0.85889 0.99376 0.92742 1.11453 1.20549 0.97144 0.30977 0.34040 0.36408 1.15942 0.83077 0.85273 0.68829 0.94050 0.94923 1.13319 0.11322 0.10692 0.42858 1.16061 0.82945 0.97553 0.86513 0.80249 1.09044 0.75930 0.02192 0.16616 0.21386 1.17428 0.81433 0.73751 0.62141 0.89310 0.77506 0.98244 0.08971 0.05029 0.24167 1.17442 0.81421 0.75050 0.62640 0.86939 0.72089 0.99531 0.07665 0.05555 0.21563 1.17453 0.81442 0.80431 0.12684 0.81126 0.86986 0.78747 0.14399 0.01498 0.14366 0.50838 0.21580 0.50675 0.21397 0.51319 0.23529 0.51276 0.23692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C H H H H -0.217189 -0.163386 -0.218522 -0.202874 0.115100 -0.379804 -0.298943 0.308685 0.275815 0.279280 0.251520 0.250318 0.00000 -5.43682581e-01 2.26705033e+00 2.27337731e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3819 5.7623 0.0578 5.9259 -56.5322 -46.1488 -42.3196 -4.7294 0.0041 0.2343 -8.1987 2.1847 6.0139 -4.7294 0.0041 0.2343 -13.0816 18.1783 0.2691 -0.6869 4.7004 0.8852 1.1508 -0.4777 -0.0658 0.1469 -700.7939 -417.9113 -49.3322 -10.5903 10.5090 -11.8980 0.5906 6.0425 0.5672 -164.4224 -103.6131 -67.5233 0.8916 3.5568 0.6334 0 -451.2861266 9.583E-9 2.772E-5 -6.0955093,1.6243073,4.471202,-3.5162248,0.0030527,0.1741725 C01 [X(C3H4N2O3)] -0.5436826 2.2670503 0.0227338 @ 0.000022959 -0.000004574 -0.000014754 -0.000009904 -0.000025822 0.000015553 0.000057361 0.000047996 -0.000006201 0.000010392 -0.000052853 0.000044054 -0.000078505 -0.000050567 -0.000020169 -0.000019732 0.000021086 -0.000003531 0.000015587 -0.000007234 -0.000002672 -0.000023464 0.000062514 -0.000005364 0.000016863 -0.000007663 -0.000005064 0.000002206 -0.000000603 -0.000008169 0.000003993 0.000007787 0.000001404 0.000002244 0.000009934 0.000004914 112.0437 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/CRV:3.3,4.2,6.1,7.1/rA:12OO1O1NN2CCC3HHHH/rB:;;;s3s4;s4;s1s6;s1s2s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000148247 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H4N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0437 0 1 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/CRV:3.3,4.2,6.1,7.1/rA:12OO1O1NN2CCC3HHHH/rB:;;;s3s4;s4;s1s6;s1s2s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30375.inp" -scrdir="/scratch/" chk=000148247-Freq.chk nprocshared=8 mem=21GB #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 000148247 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 14 14 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 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 (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| 0.000072 0.000031 0.007234 0.002600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698386e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 371.2193692239 88 208 88 30 30 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/CRV:3.3,4.2,6.1,7.1/rA:12OO1O1NN2CCC3HHHH/rB:;;;s3s4;s4;s1s6;s1s2s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;; 0.000000 2.343775 0.000000 4.490455 4.179873 0.000000 2.279887 2.406503 2.224271 0.000000 3.612468 2.927564 1.276563 1.403428 0.000000 2.440647 3.637015 2.739595 1.477661 2.560276 0.000000 1.498451 3.575014 4.194991 2.343562 3.716909 1.553054 0.000000 1.408757 1.230643 3.563602 1.439045 2.467425 2.447677 2.389866 0.000000 3.115398 4.238786 2.856037 2.126241 2.928437 1.104183 2.234567 3.119788 0.000000 3.283997 4.383082 2.669929 2.129755 2.843936 1.102523 2.234482 3.247463 1.786137 0.000000 2.105201 4.128009 4.717323 3.005031 4.295895 2.222507 1.101581 3.023525 3.066273 2.427038 0.000000 2.100618 4.296181 4.919709 3.183957 4.529617 2.228662 1.099322 3.172236 2.432942 2.952724 1.806456 0.000000 C3H4N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 112.0437 AuxInfo=1/0/N:6,7,8,5,4,2,3,1/CRV:3.3,4.2,6.1,7.1/rA:12OO1O1NN2CCC3HHHH/rB:;;;s3s4;s4;s1s6;s1s2s4;s6;s6;s7;s7;/rC:;;;;;;;;;;;; 3.3379628 1.9357097 1.2467364 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= 1596 NPrTT= 8436 LenC2= 1551 LenP2D= 5999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 5.19D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 87 87 87 87 87 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -451.054321460776 -451.039019044929 0.015302415847 -451.159470180624 -0.120451135696 -450.186493120967 0.972977059658 -451.182585345969 -0.996092225002 -451.256664837402 -0.074079491433 -451.284813061204 -0.028148223802 -451.285808648854 -0.000995587650 -451.286044301189 -0.000235652335 -451.286071958059 -0.000027656871 -451.286075872829 -0.000003914770 -451.286117798535 -0.000041925705 -451.286117747593 0.000000050942 -451.286117824776 -0.000000077183 -451.286117857763 -0.000000032987 -451.286117874906 -0.000000017143 -451.286117876592 -0.000000001686 -451.286117876696 -0.000000000104 -451.286117876705 -0.000000000010 -451.286117876706 0.000000000000 -451.286117877 20 4.495066825528e+02 -1.800514679069e+03 5.285025094152e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623702. IVT= 43182 IEndB= 43182 NGot= 2818572288 MDV= 2810859621 LenX= 2810859621 LenY= 2810851436 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= 3916 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8601123. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 4.46D-15 2.56D-09 XBig12= 2.06D+02 1.21D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 4.46D-15 2.56D-09 XBig12= 1.82D+02 4.20D+00. 36 vectors produced by pass 2 Test12= 4.46D-15 2.56D-09 XBig12= 7.64D-01 1.40D-01. 36 vectors produced by pass 3 Test12= 4.46D-15 2.56D-09 XBig12= 8.20D-04 6.01D-03. 29 vectors produced by pass 4 Test12= 4.46D-15 2.56D-09 XBig12= 4.11D-07 1.03D-04. 7 vectors produced by pass 5 Test12= 4.46D-15 2.56D-09 XBig12= 3.66D-11 8.67D-07. 2 vectors produced by pass 6 Test12= 4.46D-15 2.56D-09 XBig12= 2.87D-15 9.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 182 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.333 -0.598 64.155 -0.138 0.289 31.657 168.227 8.578 128.979 -1.399 0.764 48.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT139.900S 2017-07-23T05:34:31.000+02:00 -18.84098 -18.82305 -18.79105 -14.15374 -14.10997 -10.08668 -10.00495 -9.99209 -1.08998 -1.05030 -0.98180 -0.90762 -0.75405 -0.69317 -0.63011 -0.54508 -0.50707 -0.49122 -0.47709 -0.43807 -0.42844 -0.41357 -0.40020 -0.38449 -0.36996 -0.34214 -0.28493 -0.27793 -0.26976 -0.22372 -0.14198 -0.04035 -0.01565 0.04727 0.06242 0.07862 0.08663 0.10405 0.11263 0.15490 0.17463 0.19748 0.20301 0.21189 0.23357 0.25043 0.27591 0.29532 0.30682 0.31519 0.32879 0.36960 0.41112 0.42588 0.47615 0.49131 0.53508 0.58840 0.59529 0.61506 0.64340 0.66886 0.74548 0.76038 0.79368 0.80176 0.83061 0.84050 0.87855 0.93823 0.95166 0.99926 1.01723 1.11870 1.15360 1.20892 1.35294 1.53466 1.59642 1.67829 22.29389 22.43165 22.53731 31.25669 31.39828 41.41481 41.45704 41.50047 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C H H H H -0.217191 -0.163390 -0.218517 -0.202869 0.115094 -0.379838 -0.298926 0.308697 0.275822 0.279287 0.251520 0.250312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N N C C C -0.217191 -0.163390 -0.218517 -0.202869 0.115094 0.175270 0.202905 0.308697 0.00000 6.03123724e-01 -2.25205364e+00 1.43219327e-02 7.33329149e+01 -5.97779131e-01 6.41548991e+01 -1.37940727e-01 2.88599472e-01 3.16569519e+01 -14.3776 -11.6402 -8.6741 0.0009 0.0010 0.0015 57.2731 123.7351 185.7411 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 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 57.1192 123.7329 185.7378 203.8640 349.5365 366.8565 538.5176 645.8999 668.4130 678.9679 788.1747 838.2439 925.3055 977.7597 1008.1425 1055.8391 1098.9473 1173.8455 1178.9392 1206.0854 1318.4157 1338.4118 1370.5813 1479.7712 1488.9399 1740.4591 3022.8456 3051.3282 3084.2478 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