Gaussian 09 GINC-KIMIK2108 CBGUSER 000154641 EM64L-G09RevD.01 30-Aug-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 96.04429999999999 0 1 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,4.2,6.1,7.1/rA:13O1O1NN2CCC3HHHHHH/rB:;;s2s3;s3;s5;s1s3;s5;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27914.inp" -scrdir="/scratch/" chk=000154641.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 000154641 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 5 5 5 6 6 6 7 7 4 4 5 7 6 8 9 10 11 12 13 1.2263 1.2358 1.4781 1.4575 1.3785 1.5192 1.0966 1.0952 1.095 1.095 1.0943 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 2 3 3 3 6 6 8 5 5 5 10 10 11 1 1 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 7 7 3 6 8 9 8 9 9 10 11 12 11 12 12 3 13 13 120.0713 119.9607 119.968 113.6197 111.1889 108.7115 110.3601 108.7047 111.0534 106.675 111.1675 111.1676 110.3216 107.7283 108.1642 108.1705 127.4577 120.6469 111.8955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 9 9 9 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 6 2 2 6 8 9 6 8 9 1 13 1 13 10 11 12 10 11 12 10 11 12 -0.0014 179.9976 90.0049 -150.3625 -33.6934 -89.9941 29.6384 146.3076 -179.9982 -0.0224 0.0009 179.9766 -61.0879 58.9188 178.9194 179.2755 -60.7177 59.2828 62.2144 -177.7788 -57.7783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 62 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1451 LenP2D= 5603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 5.63D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.00779 0.01147 0.01959 0.03481 0.04390 0.05273 0.05580 0.05830 0.07390 0.09561 0.12623 0.13658 0.15970 0.16002 0.16224 0.17123 0.21480 0.22260 0.22859 0.26364 0.32318 0.33367 0.34063 0.34191 0.34237 0.34309 0.34551 0.37574 0.43537 0.49050 0.81252 0.88508 RFO step: Lambda=-2.30779694D-05. 1 2 3 0.00279525 0.00000868 0.00000000 0.00001321 0.00001096 0.00001096 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.36435 2.40404 2.69068 2.80021 2.67942 2.92124 2.08349 2.08660 2.08404 2.08405 2.08657 2.09494 2.15472 1.97749 2.15094 1.98532 1.96122 1.85914 1.86533 1.93428 1.92754 1.91375 1.94064 1.93715 1.90868 1.90331 1.88617 1.88638 2.14787 2.18780 1.94745 0.00789 3.14039 1.50874 -2.65318 -0.60830 -1.62286 0.49841 2.54328 -3.13510 -0.00550 -0.00258 3.12701 -1.06311 1.05890 3.13855 -3.14090 -1.01888 1.06076 1.01793 3.13994 -1.06360 0.00029 -0.00125 0.00185 -0.00047 -0.00060 -0.00133 0.00002 0.00006 0.00014 0.00030 -0.00002 -0.00019 0.00001 0.00031 -0.00032 0.00074 -0.00049 0.00017 0.00011 0.00006 0.00021 -0.00006 -0.00007 -0.00005 -0.00047 0.00008 0.00027 0.00026 0.00054 -0.00028 -0.00025 -0.00019 -0.00020 -0.00004 -0.00014 -0.00007 -0.00003 -0.00013 -0.00006 -0.00053 0.00051 -0.00054 0.00050 -0.00002 0.00001 0.00000 0.00004 0.00007 0.00006 -0.00006 -0.00004 -0.00005 0.00182 -0.00327 0.00870 -0.00220 -0.00287 -0.00234 -0.00002 0.00044 -0.00009 0.00010 -0.00001 -0.00117 -0.00067 -0.00319 0.00386 -0.00114 -0.00081 0.00053 -0.00126 -0.00008 0.00061 0.00101 -0.00051 -0.00033 -0.00188 0.00075 0.00092 0.00113 0.00134 -0.00144 0.00003 0.00033 0.00038 0.00687 0.00663 0.00744 0.00686 0.00662 0.00742 -0.00579 0.00647 -0.00577 0.00649 0.00143 0.00181 0.00180 0.00135 0.00173 0.00173 -0.00028 0.00010 0.00009 -0.00095 -0.00091 0.00240 0.00004 -0.00085 -0.00123 0.00020 -0.00021 0.00038 0.00051 -0.00010 0.00082 -0.00088 0.00403 -0.00316 0.00172 -0.00053 0.00042 0.00161 -0.00041 0.00058 -0.00166 0.00047 -0.00005 -0.00006 -0.00064 0.00019 0.00009 0.00126 -0.00102 -0.00023 -0.00372 -0.00462 -0.00656 -0.00710 -0.00802 -0.00560 -0.00615 -0.00707 0.00024 0.00056 -0.00065 -0.00033 -0.00070 -0.00123 -0.00119 -0.00061 -0.00114 -0.00109 0.00138 0.00085 0.00089 0.00087 -0.00418 0.01110 -0.00216 -0.00371 -0.00357 0.00017 0.00023 0.00030 0.00061 -0.00011 -0.00035 -0.00155 0.00084 0.00070 0.00058 -0.00134 0.00095 0.00035 -0.00049 0.00119 -0.00066 -0.00004 -0.00038 -0.00194 0.00011 0.00111 0.00122 0.00264 -0.00242 -0.00015 -0.00339 -0.00424 0.00032 -0.00047 -0.00058 0.00126 0.00047 0.00035 -0.00555 0.00703 -0.00642 0.00617 0.00072 0.00057 0.00062 0.00074 0.00059 0.00064 0.00110 0.00095 0.00099 2.36523 2.39986 2.70179 2.79804 2.67571 2.91768 2.08366 2.08683 2.08434 2.08465 2.08646 2.09458 2.15316 1.97833 2.15164 1.98590 1.95988 1.86009 1.86568 1.93379 1.92874 1.91310 1.94060 1.93677 1.90674 1.90342 1.88728 1.88760 2.15051 2.18538 1.94730 0.00450 3.13615 1.50906 -2.65364 -0.60889 -1.62161 0.49888 2.54363 -3.14066 0.00153 -0.00900 3.13318 -1.06239 1.05948 3.13916 -3.14015 -1.01829 1.06140 1.01903 3.14089 -1.06261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001852 0.000453 0.007773 0.002797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.717255e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 5 5 5 6 6 6 7 7 4 4 5 7 6 8 9 10 11 12 13 1.2512 1.2722 1.4238 1.4818 1.4179 1.5459 1.1025 1.1042 1.1028 1.1028 1.1042 1.1086 -DE/DX = 0.0003|-DE/DX = -0.0012|-DE/DX = 0.0019|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 4 5 2 3 3 3 6 6 8 5 5 5 10 10 11 1 1 3 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 7 7 3 6 8 9 8 9 9 10 11 12 11 12 12 3 13 13 123.4562 113.3019 123.2397 113.7505 112.3696 106.5208 106.8755 110.8261 110.4401 109.6499 111.1904 110.9907 109.3595 109.0519 108.0694 108.0819 123.0639 125.3514 111.5807 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 5 7 4 4 4 7 7 7 4 4 5 5 3 3 3 8 8 8 9 9 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 6 6 2 2 6 8 9 6 8 9 1 13 1 13 10 11 12 10 11 12 10 11 0.4521 179.9309 86.4445 -152.0157 -34.8533 -92.9832 28.5566 145.719 -179.6282 -0.3154 -0.1481 179.1647 -60.9117 60.6707 179.8255 -179.9601 -58.3776 60.7771 58.3231 179.9056 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0005|-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 = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,4.2,6.1,7.1/rA:13O1O1NN2CCC3HHHHHH/rB:;;s2s3;s3;s5;s1s3;s5;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 4.606271 0.000000 2.336674 2.275046 0.000000 3.643352 1.235841 1.478091 0.000000 2.866929 2.706649 1.457505 2.543234 0.000000 3.516567 3.353299 2.456176 3.345174 1.519167 0.000000 1.226294 3.535151 1.378455 2.473853 2.455936 3.270462 0.000000 2.529838 3.696975 2.086203 3.395071 1.096573 2.139814 2.566708 0.000000 3.830227 2.399130 2.105838 2.675285 1.095209 2.168584 3.302571 1.758174 0.000000 4.226321 2.940639 2.740059 3.147801 2.169826 1.094967 3.724054 3.062371 2.537938 0.000000 3.086925 4.074578 2.723434 3.780948 2.169877 1.095034 3.084038 2.493968 3.082250 1.768691 0.000000 4.277180 4.110173 3.402100 4.289729 2.158747 1.094345 4.206879 2.471740 2.497115 1.773033 1.773157 0.000000 2.025067 3.758315 2.062075 2.541112 3.401221 4.175074 1.103441 3.629534 4.124556 4.430913 3.969316 5.179737 0.000000 3.7333541 2.2112450 1.5103358 -9.95336 -9.90285 -1.11489 -1.00519 -0.90336 -0.73006 -0.66436 -0.61892 -0.52546 -0.50578 -0.46678 -0.44977 -0.41453 -0.39988 -0.39436 -0.38318 -0.36620 -0.35430 -0.32565 -0.27106 -0.24837 -0.22598 -0.14705 -0.04952 0.03511 0.08557 0.08893 0.09862 0.14037 0.14794 0.15354 0.16914 0.18480 0.19114 0.21143 0.22933 0.23544 0.25805 0.27896 0.31303 0.33349 0.35870 0.38578 0.40712 0.41354 0.45192 0.47951 0.51538 0.56314 0.60257 0.60917 0.61928 0.66461 0.70923 0.72216 0.80417 0.84249 0.86592 0.88631 0.93792 1.00340 1.06258 1.07261 1.08846 1.09790 1.12934 1.24914 1.33373 1.57360 1.62339 22.36333 22.48988 22.61676 31.24630 31.40035 41.41241 41.49615 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 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 -18.84070 -18.78232 -14.15920 -14.08991 -10.02742 -9.95336 -9.90285 -1.11489 -1.00519 -0.90336 -0.73006 -0.66436 -0.61892 -0.52546 -0.50578 -0.46678 -0.44977 -0.41453 -0.39988 -0.39436 -0.38318 -0.36620 -0.35430 -0.32565 -0.27106 -0.24837 -0.22598 -0.14705 -0.04952 0.03511 0.08557 0.08893 0.09862 0.14037 0.14794 0.15354 0.16914 0.18480 0.19114 0.21143 0.22933 0.23544 0.25805 0.27896 0.31303 0.33349 0.35870 0.38578 0.40712 0.41354 0.45192 0.47951 0.51538 0.56314 0.60257 0.60917 0.61928 0.66461 0.70923 0.72216 0.80417 0.84249 0.86592 0.88631 0.93792 1.00340 1.06258 1.07261 1.08846 1.09790 1.12934 1.24914 1.33373 1.57360 1.62339 22.36333 22.48988 22.61676 31.24630 31.40035 41.41241 41.49615 -0.00001 0.58054 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00299 -0.11098 0.05000 -0.00610 0.03305 0.01699 -0.02174 -0.00061 0.02358 -0.01777 -0.00745 0.01706 -0.05110 -0.02724 -0.00001 0.00195 -0.00225 0.00058 0.00192 -0.00091 -0.00017 -0.00051 0.01424 -0.02241 0.00531 0.01324 -0.01472 0.01304 -0.00240 -0.00429 0.01691 0.02797 0.02480 -0.01175 0.00658 -0.01862 0.02018 0.00613 0.00193 -0.00106 0.01221 -0.00164 0.00573 0.01169 -0.03724 0.00637 -0.00950 0.00224 0.01451 -0.00718 0.00130 0.00190 0.00029 0.00224 -0.01060 0.01815 0.00034 -0.01451 0.00220 -0.00395 -0.00472 -0.00276 0.01653 0.01589 -0.00192 -0.02360 0.01669 0.14555 -0.00642 0.00166 0.00058 -0.00280 0.00107 -0.42884 -1.67664 0.00000 0.45930 0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00405 -0.14760 0.06675 -0.00819 0.04436 0.02286 -0.02925 -0.00081 0.03159 -0.02374 -0.00984 0.02280 -0.06824 -0.03654 0.00003 0.00260 -0.00311 0.00079 0.00286 -0.00110 -0.00023 -0.00072 0.01947 -0.02986 0.00704 0.01720 -0.01916 0.01742 -0.00294 -0.00518 0.02248 0.03714 0.03263 -0.01518 0.00921 -0.02554 0.02804 0.00828 0.00191 -0.00164 0.01523 -0.00172 0.00720 0.01588 -0.05054 0.01068 -0.01496 0.00119 0.01850 -0.00935 0.00170 0.00313 0.00077 0.00358 -0.01600 0.02848 0.00132 -0.02254 0.00190 -0.00562 -0.00815 -0.00511 0.02806 0.02546 -0.00286 -0.03892 0.02781 0.24411 0.00207 -0.00048 -0.00013 0.00191 -0.00072 0.46610 1.82718 -0.00009 0.00864 -0.00006 0.00007 0.00018 0.00004 0.00009 0.01329 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-0.91948 0.34313 0.48653 1.01627 -0.18198 -0.05645 -0.39778 0.00042 -0.08644 -0.68602 -0.16493 0.06842 -0.08945 -0.40310 -0.05823 -0.30894 0.34767 -0.17278 -0.12672 -0.36075 0.18570 -0.69468 -0.57481 -0.28341 0.07135 -0.56677 -1.08086 0.22000 0.34451 0.10515 -1.17854 0.09460 -1.77782 1.02993 -1.06922 0.10382 -0.07314 -0.39122 -0.05648 0.05731 -0.06373 -0.09467 -0.12723 -0.02177 -0.02565 -0.00064 0.00991 -0.00012 -0.00023 -0.00003 -0.00019 -0.00057 -0.00014 -0.00009 0.00507 0.03420 0.01026 -0.03239 0.04649 0.08026 -0.16175 0.08908 0.12339 -0.06528 0.06798 0.01084 0.07082 0.04140 0.01250 -0.00732 -0.02330 0.00891 0.14899 -0.07401 0.00079 0.00113 0.03827 0.01528 -0.05093 -0.12828 -0.00005 0.00893 -0.00296 0.03274 -0.01322 -0.01657 -0.08525 0.00072 -0.00742 0.06407 -0.03538 -0.03712 0.13486 -0.04120 0.22117 0.01364 0.02838 -0.06709 0.05460 0.00884 -0.05113 0.03764 0.03077 -0.00971 0.00376 -0.05132 -0.07874 0.17466 -0.15641 -0.42635 -0.23044 0.21491 0.38843 -0.05539 -0.29515 -0.26649 -0.65306 -0.96360 0.30782 -0.09076 0.25523 0.29638 0.03806 0.00007 -0.00030 0.00635 0.01031 0.01394 0.01494 0.00033 0.00087 0.00032 -0.00004 0.00232 0.00151 0.00048 -0.00231 -0.00407 0.00791 -0.00205 0.01228 0.00969 -0.04837 0.03022 0.03665 -0.01602 0.06306 -0.00128 0.09906 0.03221 0.01521 0.00545 -0.02015 0.02090 0.24936 -0.11398 -0.00151 -0.00138 0.09116 0.03376 -0.37599 -0.83730 0.24781 0.69288 -0.36506 0.48504 -0.09763 -0.14954 -0.64679 -0.44974 0.42699 0.51581 0.17672 -0.23114 1.21968 0.13499 2.76608 -0.22680 0.73251 -0.06477 -0.60819 -0.74475 0.34210 -0.35244 -0.08499 0.13562 0.01003 -0.25200 -0.51169 0.73923 -0.70159 1.32219 0.19549 -1.74576 -0.51811 -0.16459 0.76790 0.70758 1.20625 2.62046 -0.51069 0.51293 -0.66458 -1.28568 -0.12437 -0.03229 0.01974 -0.02611 0.00475 -0.04669 -0.09001 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13252 0.85917 0.97950 0.84476 1.10120 1.25403 1.02611 0.24895 0.38447 0.36347 1.13270 0.85889 0.99510 0.91288 1.06284 1.24080 1.00864 0.24664 0.36087 0.34949 1.15947 0.83072 0.85851 0.66917 0.95694 0.98726 1.07080 0.05409 0.13044 0.36733 1.16065 0.82943 0.97975 0.85703 0.82045 1.02235 0.80031 0.01738 0.20242 0.21636 1.17421 0.81434 0.73454 0.61405 0.99479 0.76840 0.91335 0.20800 0.03075 0.13508 1.17420 0.81440 0.72824 0.66487 0.94249 0.89613 0.89403 0.21697 0.15554 0.16069 1.17448 0.81432 0.80437 0.33577 0.84803 0.93669 0.75807 0.05761 0.15436 0.15377 0.50990 0.22998 0.51087 0.23471 0.51263 0.25478 0.51216 0.24595 0.51200 0.25714 0.51271 0.28072 -0.5693 1.1293 -0.2539 1.2900 -54.3353 -37.9055 -39.0775 -1.8949 0.7977 -0.5952 -10.5626 5.8673 4.6953 -1.8949 0.7977 -0.5952 -13.6804 -9.7529 -1.7941 3.9081 0.2924 0.7191 -0.7916 -3.6141 -1.4891 -1.5212 -600.7701 -359.5609 -82.2459 7.6896 -0.5583 -3.8698 -5.6084 -0.4869 -2.3913 -146.3428 -90.9791 -75.0827 0.5982 3.1503 1.4940 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,4.2,6.1,7.1/rA:13O1O1NN2CCC3HHHHHH/rB:;;s2s3;s3;s5;s1s3;s5;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 4.592372 0.000000 2.347663 2.259384 0.000000 3.556316 1.272162 1.423849 0.000000 2.918976 2.754091 1.481805 2.559185 0.000000 3.651185 3.384843 2.515745 3.375745 1.545856 0.000000 1.251163 3.509972 1.417888 2.373811 2.551370 3.425443 0.000000 2.550506 3.740978 2.083382 3.376989 1.102533 2.194803 2.634297 0.000000 3.864394 2.426931 2.089235 2.676139 1.104180 2.191136 3.353753 1.803759 0.000000 4.360266 2.954607 2.803085 3.197390 2.199631 1.102829 3.869955 3.114101 2.537687 0.000000 3.258366 4.098480 2.798206 3.800917 2.197109 1.102829 3.268940 2.540047 3.110310 1.796240 0.000000 4.418789 4.161361 3.456529 4.331445 2.177269 1.104166 4.364809 2.531157 2.527274 1.786283 1.786423 0.000000 2.097482 3.672224 2.096588 2.404877 3.480250 4.305517 1.108593 3.695129 4.144041 4.547054 4.144154 5.315449 0.000000 3.4943417 2.2446942 1.4857948 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1447 LenP2D= 5585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 5.64D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -377.099785526841 -377.053027502498 0.046758024343 -376.935639892786 0.117387609712 -375.112729314150 1.822910578636 -375.112698445442 0.000030868708 -375.038887943367 0.073810502076 -376.157528085010 -1.118640141644 -369.915519562062 6.242008522948 -377.012917670975 -7.097398108913 -377.190700143270 -0.177782472295 -377.246183888077 -0.055483744807 -377.320128202197 -0.073944314120 -377.332985089469 -0.012856887272 -377.333719434456 -0.000734344987 -377.333836599646 -0.000117165190 -377.333848856018 -0.000012256373 -377.333849561486 -0.000000705468 -377.333849575810 -0.000000014324 -377.333849580350 -0.000000004540 -377.333849580809 -0.000000000459 -377.333849580849 -0.000000000040 -377.333849580854 -0.000000000005 -377.333849581 22 3.760790454871e+02 -1.484908755258e+03 4.308036416776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 2818572288 MDV= 2812740487 LenX= 2812740487 LenY= 2812733322 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23984316e-01 4.44320500e-01 -9.98822844e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 7 6 6 6 1 1 1 1 1 1 0.033251345 0.027450035 -0.010976375 -0.021610030 0.015518450 -0.006892811 -0.021013485 0.016829143 -0.013420047 0.035257351 -0.022021160 0.009967209 0.004111613 0.010491866 -0.008537381 -0.003275896 0.005605375 0.007819494 -0.019250486 -0.047608647 0.019342805 0.005379164 -0.003384424 -0.002224600 -0.007188945 -0.003222184 -0.000612195 -0.005466793 0.000473474 0.003088748 0.005447423 0.000048699 0.002191281 -0.000325241 0.005694560 -0.002300923 -0.005316021 -0.005875187 0.002554796 0.047608647 0.015250658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -377.341230516691 -377.341498336314 -0.000267819622 -377.341416206792 0.000082129522 -377.341510185546 -0.000093978754 -377.341515672512 -0.000005486966 -377.341516135994 -0.000000463482 -377.341489083130 0.000027052864 -377.341489002586 0.000000080543 -377.341489139382 -0.000000136796 -377.341489146468 -0.000000007086 -377.341489153659 -0.000000007191 -377.341489153932 -0.000000000273 -377.341489154058 -0.000000000126 -377.341489154063 -0.000000000005 -377.341489154065 -0.000000000001 -377.341489154 15 3.757570947865e+02 -1.478817544277e+03 4.280077261955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 2818572288 MDV= 2812740487 LenX= 2812740487 LenY= 2812733322 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.823368 -18.790078 -14.149005 -14.098812 -10.036459 -9.962704 -9.910207 -1.084318 -0.996340 -0.902033 -0.733451 -0.657952 -0.621860 -0.526931 -0.494419 -0.465383 -0.446055 -0.415915 -0.396230 -0.385532 -0.372012 -0.361608 -0.352726 -0.332101 -0.272333 -0.253484 -0.219693 -0.142891 -0.065637 0.063498 0.079818 0.080208 0.087448 0.127075 0.141403 0.147965 0.167366 0.179423 0.180310 0.196278 0.225407 0.231293 0.254900 0.268402 0.302646 0.316400 0.337971 0.383297 0.388203 0.418680 0.452815 0.463315 0.497885 0.551453 0.602232 0.611914 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3.757570947865D+02 PT312.800S 2017-08-30T16:48:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C H H H H H H -0.194181 -0.168851 -0.084718 0.093876 -0.387519 -0.647565 -0.037490 0.260121 0.254422 0.232591 0.241890 0.230862 0.206562 0.00000 -9.96270 -9.91021 -1.08432 -0.99634 -0.90203 -0.73345 -0.65795 -0.62186 -0.52693 -0.49442 -0.46538 -0.44605 -0.41592 -0.39623 -0.38553 -0.37201 -0.36161 -0.35273 -0.33210 -0.27233 -0.25348 -0.21969 -0.14289 -0.06564 0.06350 0.07982 0.08021 0.08745 0.12707 0.14140 0.14797 0.16737 0.17942 0.18031 0.19628 0.22541 0.23129 0.25490 0.26840 0.30265 0.31640 0.33797 0.38330 0.38820 0.41868 0.45282 0.46331 0.49788 0.55145 0.60223 0.61191 0.61807 0.65976 0.70209 0.71707 0.79003 0.83224 0.86725 0.87701 0.94184 0.99309 1.05641 1.06226 1.08400 1.08661 1.11938 1.24687 1.32520 1.57404 1.61271 22.34289 22.48148 22.59910 31.25102 31.39721 41.42391 41.48749 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 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0.45479 2.06462 1.79720 -0.69419 -0.12573 -0.21726 -0.55726 -0.00297 -0.20873 -0.07551 0.05770 0.02862 -0.08284 -0.30645 1.10710 -0.60187 1.56319 -0.18850 -1.81829 -0.10287 -0.23255 0.32822 1.04724 -0.99566 -2.42371 0.31073 0.45310 -0.95563 -1.03636 -0.12806 -0.02415 0.01595 -0.02556 0.01296 -0.06641 -0.08522 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13257 0.85912 0.98205 0.85518 1.10268 1.24265 1.01461 0.26017 0.39058 0.36583 1.13274 0.85888 0.99398 0.92668 1.03095 1.25211 1.00911 0.25268 0.39098 0.36621 1.15949 0.83072 0.86066 0.67494 0.95405 0.98129 1.06736 0.05836 0.13113 0.36911 1.16058 0.82952 0.97221 0.84682 0.82641 1.03279 0.80216 0.01315 0.21352 0.22867 1.17430 0.81434 0.73668 0.62554 0.99145 0.74676 0.90359 0.19293 0.03348 0.13565 1.17424 0.81443 0.72737 0.67893 0.93971 0.88495 0.88700 0.21722 0.15313 0.16119 1.17460 0.81429 0.81011 0.35596 0.83062 0.92223 0.74040 0.05438 0.14612 0.15645 0.50720 0.23897 0.50682 0.24281 0.50861 0.25431 0.50885 0.25388 0.50777 0.26228 0.50536 0.27240 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C H H H H H H -0.205456 -0.214315 -0.087095 0.074177 -0.354725 -0.638169 -0.005149 0.253821 0.250373 0.237086 0.237265 0.229948 0.222239 0.00000 -2.60239924e-02 5.19459827e-01 -9.49452127e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0661 1.3203 -0.2413 1.3438 -55.2032 -37.2892 -39.1779 -2.2971 1.0452 -0.6370 -11.3131 6.6009 4.7122 -2.2971 1.0452 -0.6370 -13.8661 -8.1760 -1.6283 3.7467 2.9881 0.5290 -1.2754 -3.0656 -0.8896 -1.7799 -598.2866 -379.5052 -83.0845 14.2385 5.2143 0.2486 -6.3735 3.4385 -2.6757 -150.4232 -90.1273 -79.3136 0.3291 4.5566 3.4806 0 -377.3414892 2.712E-9 6.849E-4 -8.410997,4.9075856,3.5034114,-1.7078176,0.777058,-0.4736128 C01 [X(C3H6N2O2)] -0.026024 0.5194598 -0.0949452 @ 0.000412161 -0.000360221 -0.000423064 0.000931432 -0.000773323 0.000462495 0.001813821 0.000394198 -0.000298781 -0.002643425 0.000044802 -0.000172907 -0.000055992 0.000703124 0.000611697 -0.000048584 -0.000760236 -0.000569220 -0.000681885 0.001254513 0.001074414 0.000085542 0.000058659 0.000097457 0.000025253 -0.000088265 -0.000129845 -0.000126229 -0.000155362 0.000043439 0.000237685 -0.000131122 0.000162239 0.000012078 -0.000165352 -0.000311340 0.000038142 -0.000021414 -0.000546584 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,4.2,6.1,7.1/rA:13O1O1NN2CCC3HHHHHH/rB:;;s2s3;s3;s5;s1s3;s5;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000154641 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 96.04429999999999 0 1 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,4.2,6.1,7.1/rA:13O1O1NN2CCC3HHHHHH/rB:;;s2s3;s3;s5;s1s3;s5;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30977.inp" -scrdir="/scratch/" chk=000154641-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 000154641 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 14 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 (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| 0.002645 0.000683 0.013551 0.006751 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.755841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 297.7112355772 82 192 82 27 27 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,4.2,6.1,7.1/rA:13O1O1NN2CCC3HHHHHH/rB:;;s2s3;s3;s5;s1s3;s5;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 4.592372 0.000000 2.347663 2.259384 0.000000 3.556316 1.272161 1.423849 0.000000 2.918976 2.754091 1.481805 2.559185 0.000000 3.651185 3.384843 2.515745 3.375745 1.545856 0.000000 1.251163 3.509972 1.417888 2.373811 2.551370 3.425443 0.000000 2.550506 3.740978 2.083382 3.376990 1.102533 2.194804 2.634297 0.000000 3.864395 2.426931 2.089235 2.676139 1.104180 2.191137 3.353753 1.803759 0.000000 4.360266 2.954607 2.803086 3.197390 2.199631 1.102829 3.869955 3.114102 2.537687 0.000000 3.258366 4.098479 2.798206 3.800917 2.197109 1.102829 3.268940 2.540047 3.110310 1.796240 0.000000 4.418789 4.161360 3.456529 4.331444 2.177268 1.104166 4.364809 2.531157 2.527274 1.786282 1.786423 0.000000 2.097482 3.672224 2.096588 2.404878 3.480251 4.305518 1.108593 3.695129 4.144041 4.547054 4.144154 5.315449 0.000000 C3H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 96.04429999999999 AuxInfo=1/0/N:6,5,7,4,3,1,2/CRV:3.3,4.2,6.1,7.1/rA:13O1O1NN2CCC3HHHHHH/rB:;;s2s3;s3;s5;s1s3;s5;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;; 3.4943417 2.2446942 1.4857948 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= 1485 NPrTT= 7668 LenC2= 1447 LenP2D= 5585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 5.64D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -377.103634313288 -377.046581277316 0.057053035972 -376.890037001312 0.156544276003 -374.955355056196 1.934681945116 -374.955413321625 -0.000058265429 -374.926702354835 0.028710966791 -375.871283253833 -0.944580898998 -366.216782665064 9.654500588769 -374.836822631845 -8.620039966780 -377.320649272498 -2.483826640653 -377.277099336425 0.043549936073 -377.331095859043 -0.053996522618 -377.341339601842 -0.010243742799 -377.341366888453 -0.000027286612 -377.341502604949 -0.000135716496 -377.341508156576 -0.000005551628 -377.341508707623 -0.000000551047 -377.341508742128 -0.000000034504 -377.341508743114 -0.000000000987 -377.341508743270 -0.000000000156 -377.341508743348 -0.000000000078 -377.341508743364 -0.000000000016 -377.341508743363 0.000000000001 -377.341508743 23 3.757569946133e+02 -1.478817403443e+03 4.280076645092e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6715725. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.54D-15 2.38D-09 XBig12= 2.80D+02 1.45D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.54D-15 2.38D-09 XBig12= 2.01D+02 3.06D+00. 39 vectors produced by pass 2 Test12= 3.54D-15 2.38D-09 XBig12= 9.69D-01 1.19D-01. 39 vectors produced by pass 3 Test12= 3.54D-15 2.38D-09 XBig12= 4.64D-04 3.95D-03. 25 vectors produced by pass 4 Test12= 3.54D-15 2.38D-09 XBig12= 8.35D-08 4.87D-05. 4 vectors produced by pass 5 Test12= 3.54D-15 2.38D-09 XBig12= 3.45D-12 2.36D-07. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 185 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.076 -4.595 54.133 0.320 4.161 35.127 209.327 -30.209 87.810 -1.385 11.331 53.433 (Enter /mnt/data/applications/G09/g09/l716.exe) PT190.600S 2017-08-30T16:49:41.000+02:00 -18.82337 -18.79008 -14.14900 -14.09882 -10.03646 -9.96271 -9.91021 -1.08432 -0.99634 -0.90203 -0.73345 -0.65795 -0.62186 -0.52693 -0.49442 -0.46538 -0.44606 -0.41592 -0.39623 -0.38553 -0.37201 -0.36161 -0.35273 -0.33210 -0.27234 -0.25349 -0.21969 -0.14289 -0.06564 0.06350 0.07981 0.08020 0.08745 0.12707 0.14139 0.14796 0.16736 0.17942 0.18031 0.19628 0.22539 0.23128 0.25490 0.26840 0.30263 0.31638 0.33796 0.38329 0.38819 0.41866 0.45281 0.46332 0.49790 0.55146 0.60223 0.61192 0.61806 0.65975 0.70208 0.71707 0.79005 0.83225 0.86723 0.87701 0.94183 0.99309 1.05640 1.06227 1.08400 1.08660 1.11937 1.24686 1.32519 1.57404 1.61270 22.34288 22.48147 22.59909 31.25102 31.39721 41.42391 41.48748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C H H H H H H -0.205428 -0.214302 -0.087095 0.074197 -0.354884 -0.638137 -0.005190 0.253885 0.250392 0.237102 0.237264 0.229953 0.222245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O N N C C C -0.205428 -0.214302 -0.087095 0.074197 0.149392 0.066181 0.217055 0.00000 9.71560825e-02 5.10355312e-01 9.80222669e-02 7.70757557e+01 -4.59459827e+00 5.41328809e+01 3.19761869e-01 4.16069229e+00 3.51271773e+01 -10.2734 0.0010 0.0012 0.0013 10.1648 24.4740 58.8802 140.5422 195.4397 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 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 57.5240 140.5109 195.4274 212.6111 267.1851 314.3495 346.7855 494.4397 498.7918 703.1770 756.5999 792.0452 921.7811 971.7785 992.9000 1085.3864 1158.7335 1255.1401 1334.8887 1351.4773 1354.7289 1374.7222 1395.4034 1444.2237 1473.9770 1481.6805 1632.0091 3002.2322 3012.9782 3030.4914 3092.9635 3101.5017 3118.1128 2.7889 7.8146 1.1611 3.6504 3.9731 2.3614 4.4554 7.8907 5.2390 2.3857 3.5904 1.8926 2.7255 1.5978 2.6121 1.9482 2.0808 2.5068 1.4932 1.3806 1.4493 2.6186 1.4437 1.1012 1.0420 1.0500 7.4530 1.0354 1.0906 1.0592 1.1030 1.0993 1.1036 0.0054 0.0909 0.0261 0.0972 0.1671 0.1375 0.3157 1.1366 0.7680 0.6950 1.2110 0.6995 1.3644 0.8890 1.5172 1.3522 1.6461 2.3267 1.5677 1.4857 1.5672 2.9158 1.6563 1.3533 1.3338 1.3581 11.6956 5.4983 5.8331 5.7311 6.2168 6.2302 6.3217 0.0461 8.4764 1.5733 9.5818 18.4748 1.6425 9.7540 5.4739 7.3072 19.2432 16.9581 154.4390 177.2136 3.8406 8.3337 10.2473 28.8554 38.3925 26.4605 15.1939 50.5338 123.1163 48.2593 27.6791 13.3114 10.5443 191.2972 16.5001 30.5458 11.1789 1.9767 25.1361 11.8923 8 8 7 7 6 6 6 1 1 1 1 1 1 0.07 0.12 -0.07 0.04 -0.12 0.04 0.05 -0.01 0.02 0.02 -0.06 0.03 0.08 -0.02 0.02 -0.29 0.05 -0.01 0.04 0.05 -0.02 0.21 -0.10 0.25 0.26 0.01 -0.21 -0.44 0.12 -0.27 -0.48 0.02 0.24 -0.21 0.04 -0.02 -0.01 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