Gaussian 09 GINC-KIMIK2034 CBGUSER 000295804 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.16339999999997 0 1 AuxInfo=1/0/N:11,12,10,6,8,5,7,9,4,3,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22SO1NN2C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s2s3s5;s4s5;s1s3s4;s6;s10;s1;s6;s6;s8;s3;s10;s12;s12;s12;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14242.inp" -scrdir="/scratch/" chk=000295804.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 10 10 11 11 12 12 12 9 12 7 7 9 16 8 9 6 7 8 10 13 14 15 11 17 21 22 18 19 20 1.7625 1.7975 1.2135 1.4532 1.3917 1.026 1.3966 1.3266 1.4991 1.4626 1.3694 1.5022 1.1122 1.119 1.0982 1.331 1.0921 1.0806 1.08 1.1004 1.1005 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 7 7 9 8 6 6 7 5 5 5 10 10 13 2 2 3 4 4 5 1 1 3 6 6 11 10 10 21 1 1 1 18 18 19 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 16 16 9 7 8 8 10 13 14 13 14 14 3 5 5 5 15 15 3 4 4 11 17 17 21 22 22 18 19 20 19 20 20 104.1199 120.4763 117.7803 121.7432 117.7598 116.9479 122.6407 120.4102 112.2207 109.3713 110.1191 111.5842 108.5161 104.7624 116.1693 129.5862 114.2444 123.1206 114.3418 122.5374 115.5254 120.486 123.9886 123.4848 114.5927 121.913 123.1017 124.0963 112.8012 111.9057 111.9036 108.0989 106.9622 108.9539 108.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 12 12 9 9 9 9 9 16 16 7 7 16 16 9 9 8 8 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 13 13 14 14 6 6 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 9 9 12 12 12 7 7 7 7 9 9 9 9 8 8 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 3 4 18 19 20 2 5 2 5 1 4 1 4 5 15 1 3 10 13 14 10 13 14 2 3 2 3 4 15 4 15 11 17 11 17 11 17 21 22 21 22 -179.9037 0.108 60.0662 -59.9726 -179.9516 179.8648 -0.0136 -0.2644 179.8573 179.9474 -0.0648 0.0818 -179.9304 -0.0058 179.8231 -179.9374 0.0754 125.5143 -110.0934 4.5174 -54.8867 69.5056 -175.8835 -0.1726 179.6857 -179.7812 0.0772 -179.6572 0.5277 -0.0716 -179.8867 138.1799 -42.9247 15.0234 -166.0813 -99.9046 78.9907 178.5618 -1.0927 -0.2549 -179.9093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4250 LenP2D= 14373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.66D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00245 0.00405 0.00870 0.01222 0.01416 0.01462 0.01690 0.01869 0.02139 0.02187 0.02299 0.02978 0.03099 0.04451 0.04758 0.06386 0.10103 0.10294 0.10456 0.12720 0.13871 0.15975 0.15995 0.16004 0.16007 0.16009 0.16148 0.16230 0.21601 0.21818 0.22131 0.23448 0.24140 0.24669 0.25048 0.25132 0.26201 0.27513 0.29202 0.31694 0.32205 0.32377 0.33039 0.33633 0.33690 0.33913 0.33975 0.34626 0.35896 0.35994 0.36741 0.37711 0.43473 0.44338 0.45922 0.50385 0.58737 0.60555 0.93141 RFO step: Lambda=-4.67888801D-07. 1 2 3 0.00202861 0.00000296 0.00000000 0.00000221 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.44371 3.55058 2.39424 2.71502 2.61635 1.94035 2.63834 2.50561 2.87061 2.77377 2.62514 2.86166 2.09447 2.09605 2.06875 2.56338 2.08135 2.07066 2.07371 2.07507 2.07512 2.08039 1.73646 2.15380 2.01313 2.11625 2.04038 2.04444 2.16694 2.07167 1.99815 1.90584 1.87140 1.91978 1.92444 1.83677 2.09045 2.21294 1.97979 2.17813 2.00561 2.09943 2.01959 2.12103 2.14257 2.18325 2.01852 2.08115 2.12263 2.12191 2.03863 1.90917 1.91009 1.83689 1.91970 1.94325 1.94276 3.13773 -0.00565 1.03503 -1.06924 3.12454 3.13570 -0.00831 -0.00143 3.13775 -3.13494 0.00847 0.00194 -3.13784 -0.00202 -3.13984 3.14064 -0.00287 2.73248 -1.38984 0.59174 -0.42689 1.73398 -2.56763 -0.01593 3.12828 -3.14075 0.00346 -3.12208 0.01555 0.00147 3.13911 2.15817 -1.00848 0.00477 3.12131 -2.01328 1.10326 3.10717 -0.02779 -0.00854 3.13969 -0.00002 0.00026 0.00010 -0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00007 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00006 0.00000 0.00006 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00008 -0.00007 -0.00006 0.00007 0.00007 0.00006 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00005 -0.00004 0.00004 -0.00005 -0.00002 -0.00002 -0.00005 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00068 0.00020 0.00034 -0.00043 -0.00023 0.00005 -0.00011 0.00010 -0.00014 0.00005 0.00006 -0.00009 -0.00004 -0.00001 0.00007 0.00008 0.00005 -0.00006 -0.00001 -0.00006 -0.00006 0.00001 -0.00018 0.00007 -0.00010 0.00002 -0.00008 0.00039 -0.00021 -0.00018 -0.00006 0.00022 -0.00013 -0.00036 -0.00011 0.00049 -0.00011 -0.00001 0.00012 0.00007 0.00020 -0.00027 0.00011 -0.00012 0.00001 -0.00001 0.00017 -0.00016 -0.00029 -0.00023 0.00052 -0.00026 -0.00013 0.00002 0.00019 0.00010 0.00005 -0.00050 0.00113 -0.00006 -0.00007 -0.00007 -0.00005 0.00084 0.00006 0.00095 0.00035 -0.00130 0.00024 -0.00141 -0.00024 -0.00016 -0.00082 0.00093 -0.00140 -0.00175 -0.00114 -0.00158 -0.00193 -0.00131 0.00064 -0.00033 0.00080 -0.00016 0.00006 -0.00003 -0.00012 -0.00021 0.00179 0.00176 0.00182 0.00178 0.00150 0.00147 0.00009 -0.00091 0.00012 -0.00088 -0.00032 0.00088 -0.00001 0.00012 0.00012 -0.00006 0.00008 -0.00011 -0.00016 -0.00023 0.00005 0.00016 0.00005 0.00006 -0.00007 -0.00007 -0.00007 0.00000 -0.00006 0.00002 0.00001 -0.00006 -0.00023 -0.00022 0.00012 0.00009 0.00009 -0.00007 0.00003 0.00004 0.00018 -0.00009 0.00024 0.00018 0.00005 -0.00065 -0.00008 -0.00008 0.00016 -0.00013 -0.00017 0.00030 -0.00010 0.00004 0.00006 -0.00011 -0.00008 0.00018 0.00009 0.00018 -0.00027 -0.00025 -0.00030 -0.00040 0.00025 0.00033 0.00032 -0.00233 -0.00087 -0.00078 -0.00075 -0.00074 0.00052 -0.00005 0.00072 0.00016 0.00087 -0.00062 0.00065 -0.00083 -0.00033 -0.00041 -0.00079 0.00079 0.00080 0.00111 0.00043 0.00071 0.00101 0.00034 -0.00023 0.00038 -0.00014 0.00047 -0.00021 -0.00013 -0.00031 -0.00023 0.00270 0.00212 0.00254 0.00195 0.00319 0.00260 -0.00079 0.00008 -0.00018 0.00069 0.00037 0.00108 0.00034 -0.00031 -0.00011 -0.00001 -0.00003 -0.00001 -0.00030 -0.00018 0.00011 0.00007 0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00006 -0.00008 -0.00005 -0.00004 -0.00005 -0.00041 -0.00014 0.00003 0.00011 0.00001 0.00031 -0.00018 -0.00014 0.00013 0.00014 0.00011 -0.00018 -0.00005 -0.00016 -0.00019 -0.00008 0.00028 -0.00006 0.00003 0.00003 0.00002 -0.00008 0.00007 -0.00012 0.00009 0.00002 -0.00020 -0.00005 0.00025 -0.00051 -0.00043 -0.00039 0.00045 0.00043 0.00036 -0.00283 0.00026 -0.00084 -0.00082 -0.00081 0.00046 0.00079 0.00078 0.00111 0.00122 -0.00191 0.00089 -0.00225 -0.00057 -0.00057 -0.00160 0.00171 -0.00060 -0.00064 -0.00070 -0.00087 -0.00091 -0.00097 0.00041 0.00005 0.00066 0.00031 -0.00016 -0.00016 -0.00043 -0.00043 0.00449 0.00387 0.00436 0.00374 0.00469 0.00407 -0.00070 -0.00083 -0.00006 -0.00019 3.44407 3.55167 2.39458 2.71471 2.61625 1.94033 2.63831 2.50560 2.87032 2.77359 2.62525 2.86173 2.09448 2.09610 2.06876 2.56340 2.08132 2.07060 2.07363 2.07502 2.07508 2.08033 1.73605 2.15365 2.01316 2.11636 2.04039 2.04475 2.16676 2.07153 1.99828 1.90598 1.87151 1.91960 1.92438 1.83661 2.09026 2.21286 1.98007 2.17807 2.00564 2.09946 2.01960 2.12094 2.14264 2.18313 2.01861 2.08116 2.12244 2.12185 2.03888 1.90867 1.90966 1.83650 1.92015 1.94368 1.94312 3.13490 -0.00539 1.03419 -1.07006 3.12373 3.13616 -0.00751 -0.00065 3.13886 -3.13371 0.00655 0.00283 -3.14009 -0.00259 -3.14041 3.13904 -0.00115 2.73188 -1.39048 0.59104 -0.42776 1.73307 -2.56860 -0.01552 3.12833 -3.14009 0.00377 -3.12224 0.01539 0.00105 3.13868 2.16266 -1.00460 0.00913 3.12505 -2.00859 1.10733 3.10647 -0.02861 -0.00860 3.13950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000041 0.008566 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.748994e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 10 10 11 11 12 12 12 9 12 7 7 9 16 8 9 6 7 8 10 13 14 15 11 17 21 22 18 19 20 1.8223 1.8789 1.267 1.4367 1.3845 1.0268 1.3962 1.3259 1.5191 1.4678 1.3892 1.5143 1.1083 1.1092 1.0947 1.3565 1.1014 1.0957 1.0974 1.0981 1.0981 1.1009 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 9 7 7 9 8 6 6 7 5 5 5 10 10 13 2 2 3 4 4 5 1 1 3 6 6 11 10 10 21 1 1 1 18 18 19 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 9 16 16 9 7 8 8 10 13 14 13 14 14 3 5 5 5 15 15 3 4 4 11 17 17 21 22 22 18 19 20 19 20 20 99.4918 123.4034 115.3439 121.2522 116.9051 117.1377 124.1564 118.6982 114.4856 109.1966 107.2234 109.9952 110.2621 105.2393 119.774 126.7924 113.4334 124.7979 114.9131 120.2886 115.7139 121.5258 122.7602 125.0911 115.6529 119.2409 121.6179 121.5763 116.8048 109.3876 109.44 105.246 109.9905 111.3399 111.3118 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 12 12 9 9 9 9 9 16 16 7 7 16 16 9 9 8 8 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 13 13 14 14 6 6 17 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 9 9 12 12 12 7 7 7 7 9 9 9 9 8 8 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 3 4 18 19 20 2 5 2 5 1 4 1 4 5 15 1 3 10 13 14 10 13 14 2 3 2 3 4 15 4 15 11 17 11 17 11 17 21 22 21 179.7787 -0.3237 59.3029 -61.2629 179.0231 179.6624 -0.4759 -0.0818 179.7799 -179.6186 0.4852 0.111 -179.7851 -0.1155 -179.8996 179.9455 -0.1643 156.5597 -79.6318 33.9043 -24.4588 99.3497 -147.1141 -0.9125 179.2374 -179.9516 0.1983 -178.8822 0.891 0.0845 179.8577 123.6539 -57.7816 0.2734 178.8379 -115.3523 63.2122 178.0277 -1.592 -0.4893 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74101 1.22741 0.97686 1.00824 1.08465 0.79013 1.79196 1.79701 1.80887 0.21143 0.21047 0.20914 0.62413 0.69116 0.83501 0.34750 0.48641 0.86272 1.13242 0.85926 0.96969 0.83587 1.26936 1.10424 1.04469 0.40914 0.23486 0.35477 1.15924 0.83101 0.83540 0.73116 0.98921 0.98825 1.11938 0.13441 0.15868 0.42375 1.15966 0.83042 0.87728 0.72844 0.96988 1.06095 0.92794 -0.02543 0.14475 0.31111 1.17431 0.81405 0.75287 0.38481 0.91445 0.89014 0.81564 -0.09358 -0.12722 0.22615 1.17418 0.81417 0.72087 0.71425 0.86221 0.95105 0.89697 0.11212 0.22883 0.12314 1.17449 0.81390 0.79025 0.21422 0.81931 0.92255 0.77620 0.10591 0.13241 0.15583 1.17442 0.81402 0.76431 0.52675 0.85339 0.96671 0.76408 0.10198 0.19912 0.20304 1.17438 0.81431 0.77612 0.46915 0.89888 0.86519 0.80688 0.03415 0.17106 0.21809 1.17447 0.81413 0.76396 0.42728 0.85684 0.82506 0.90380 0.07380 0.13171 0.04779 1.17440 0.81428 0.75471 0.57909 0.86533 0.83731 0.93872 0.18208 0.21395 0.25208 1.17419 0.81435 0.72835 0.81102 0.94619 0.82835 0.96242 0.21098 0.11790 0.25419 0.50669 0.26895 0.49893 0.24523 0.51274 0.22205 0.48297 0.17502 0.51719 0.24218 0.50363 0.20894 0.50359 0.20881 0.50497 0.24062 0.51977 0.26037 0.52027 0.25396 -2.1121 2.2853 -0.8069 3.2147 -68.5451 -83.1661 -77.9315 3.4593 1.7072 1.8929 8.0025 -6.6185 -1.3839 3.4593 1.7072 1.8929 31.6994 42.0239 36.4465 5.3280 39.9337 1.7456 29.0813 13.5299 6.2176 10.0275 -3108.7576 -755.5008 -240.4326 -114.7323 -25.4973 -7.4039 123.9964 -108.7876 97.8796 -628.3265 -570.0802 -164.6564 2.8678 -43.9241 -20.3073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:11,12,10,6,8,5,7,9,4,3,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22SO1NN2C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s2s3s5;s4s5;s1s3s4;s6;s10;s1;s6;s6;s8;s3;s10;s12;s12;s12;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051837 0.000000 2.725281 2.340356 0.000000 2.757855 4.157413 2.379423 0.000000 4.609180 2.446901 2.428161 2.468336 0.000000 6.127591 2.938993 3.820092 3.874363 1.519062 0.000000 4.107399 1.266980 1.436724 2.894205 1.467816 2.548746 0.000000 4.037612 3.655190 2.708090 1.396150 1.389166 2.570395 2.458159 0.000000 1.822331 3.617397 1.384515 1.325912 2.789230 4.308170 2.484200 2.320052 0.000000 6.925135 4.375231 4.951864 4.363926 2.550993 1.514326 3.852239 2.983601 5.131815 0.000000 7.943353 5.484895 6.082808 5.280651 3.659508 2.548531 4.995660 3.915676 6.172961 1.356483 0.000000 1.878888 6.435615 4.133057 2.916503 5.320474 6.777874 5.302872 4.299038 2.824956 7.233067 8.081803 0.000000 6.560482 3.188718 4.238907 4.391167 2.154804 1.108346 2.971126 3.146745 4.778797 2.160889 2.674007 7.236546 0.000000 6.530264 2.573384 4.011156 4.557102 2.129703 1.109182 2.620462 3.375317 4.759342 2.164914 3.236790 7.387689 1.762099 0.000000 4.863795 4.585605 3.801199 2.106027 2.159223 2.811574 3.462297 1.094735 3.281774 2.666964 3.339999 4.758161 3.349944 3.757789 0.000000 2.813623 2.511280 1.026788 3.303472 3.350488 4.630084 2.093179 3.734872 2.108613 5.853022 7.002204 4.518302 4.984430 4.656098 4.827893 0.000000 6.881574 4.704900 5.079367 4.367198 2.881253 2.224944 4.116601 3.112085 5.161248 1.101401 2.124323 7.111243 3.123425 2.603681 2.765149 5.976904 0.000000 2.470985 6.510065 4.306350 2.781873 5.177496 6.571254 5.334442 4.066204 2.978954 6.842611 7.714019 1.098079 7.164291 7.166489 4.397366 4.813115 6.573626 0.000000 2.471723 6.522383 4.320781 2.815859 5.202932 6.591098 5.351174 4.099036 2.998256 7.009786 7.711919 1.098107 6.918912 7.327125 4.433863 4.821127 7.018081 1.798905 0.000000 2.414548 7.332412 4.996497 4.008270 6.382462 7.855634 6.258168 5.395834 3.777804 8.329775 9.179924 1.100893 8.303662 8.434097 5.851919 5.221299 8.185194 1.815917 1.815636 0.000000 8.655635 6.475199 6.961241 5.933793 4.561976 3.544756 5.940531 4.628548 6.932629 2.144566 1.095747 8.620698 3.766592 4.155448 3.882829 7.907130 2.469116 8.151120 8.254460 9.705155 0.000000 8.252960 5.608896 6.332002 5.661537 3.971972 2.818275 5.211525 4.321909 6.489806 2.145497 1.097360 8.447437 2.483951 3.540810 3.828071 7.213196 3.113056 8.206691 7.975135 9.539695 1.867976 0.000000 1.5988883 0.4157394 0.3344599 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= 142 142 142 142 142 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 23286 LenC2= 4238 LenP2D= 14315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.84D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -892.595137356081 -892.289566853198 0.305570502883 -892.765511301321 -0.475944448123 -892.820561311292 -0.055050009971 -892.859435127723 -0.038873816432 -892.885277423787 -0.025842296063 -892.887232487594 -0.001955063807 -892.887388404790 -0.000155917196 -892.887411392152 -0.000022987362 -892.887485085473 -0.000073693321 -892.887483547320 0.000001538153 -892.887485514092 -0.000001966772 -892.887485489810 0.000000024282 -892.887485555323 -0.000000065513 -892.887485558688 -0.000000003365 -892.887485558788 -0.000000000100 -892.887485558808 -0.000000000020 -892.887485558807 0.000000000002 -892.887485559 18 8.900407230068e+02 -3.594753344627e+03 1.064064386886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.30960143e-01 8.99097557e-01 -3.17454598e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021742696 -0.031446631 0.004035027 0.042114921 -0.062324932 0.021976382 0.001652273 0.024494893 -0.006018221 0.002023520 0.004219782 -0.000642008 0.007501761 -0.011807100 0.005839749 0.008493208 -0.008808576 0.012117648 -0.045760377 0.043214333 -0.017173277 -0.016795203 0.007695991 -0.004968957 0.014137564 0.000707189 0.002162351 -0.011982648 -0.008997591 0.003454202 0.018426498 0.015788436 -0.006119677 -0.000921917 0.032250619 -0.007944666 0.002374618 0.000335377 -0.003934592 -0.006762676 0.003689212 -0.001905415 0.001059836 -0.003035671 0.000760061 0.002334860 -0.000568055 0.000591368 0.001070760 -0.000680939 -0.005745570 0.000897466 -0.002206709 -0.000545292 0.000521207 -0.001694789 0.001706445 -0.002032139 -0.003958475 0.000620701 0.003691709 0.001229885 -0.011796002 -0.000302545 0.001903749 0.013529741 0.062324932 0.015623386 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -892.901123862069 -892.901559683327 -0.000435821258 -892.901537716625 0.000021966702 -892.901562748831 -0.000025032206 -892.901593323555 -0.000030574723 -892.901592510797 0.000000812758 -892.901593590859 -0.000001080062 -892.901593552943 0.000000037917 -892.901593611890 -0.000000058947 -892.901593615421 -0.000000003531 -892.901593615505 -0.000000000085 -892.901593615537 -0.000000000032 -892.901593615531 0.000000000006 -892.901593616 13 8.894847213421e+02 -3.576842902908e+03 1.055426338021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 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 -88.119008 -18.745210 -14.072114 -14.015403 -10.023026 -10.017375 -9.954518 -9.936431 -9.932629 -9.913197 -9.911228 -9.897978 -7.720423 -5.743910 -5.738194 -5.729783 -0.966824 -0.920743 -0.840905 -0.765199 -0.738560 -0.698437 -0.649497 -0.616427 -0.607980 -0.572133 -0.518237 -0.506693 -0.479474 -0.440227 -0.426462 -0.419473 -0.401147 -0.393920 -0.383398 -0.378510 -0.367837 -0.357693 -0.342867 -0.331876 -0.317190 -0.309663 -0.290174 -0.243090 -0.237456 -0.230453 -0.218834 -0.207072 -0.083541 -0.048228 -0.030338 -0.024420 0.005394 0.058452 0.063356 0.097584 0.111269 0.113120 0.118579 0.135623 0.142790 0.152737 0.153369 0.162712 0.168438 0.185601 0.191504 0.201700 0.222395 0.227596 0.241916 0.248753 0.251211 0.259519 0.270173 0.281810 0.293501 0.302115 0.313893 0.316625 0.326045 0.335599 0.344701 0.355869 0.374343 0.377306 0.394256 0.418691 0.430800 0.439104 0.451303 0.465531 0.504936 0.508566 0.522789 0.537774 0.543976 0.561872 0.579721 0.586714 0.590237 0.612913 0.651569 0.665643 0.706313 0.729777 0.776548 0.791901 0.803900 0.817271 0.837113 0.851811 0.869019 0.896821 0.919329 0.939420 0.975069 0.978587 1.037680 1.057213 1.058751 1.069447 1.087887 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2.402487 1.635075 1.760491 1.559539 2.439996 1.946531 2.343366 2.030926 1.965222 2.008040 2.998839 2.416844 2.236612 2.324315 2.657826 2.587382 2.574275 2.753878 2.597170 2.324814 2.218700 2.158215 2.149386 2.364863 2.612557 2.661203 2.785728 2.633704 2.846830 2.902970 2.581509 2.923280 2.813911 3.018673 2.915235 3.003946 2.807100 2.599735 2.589670 2.759324 2.783719 2.600378 2.639228 2.648437 3.032273 2.763913 3.558735 2.907105 3.797023 5.193979 13.840216 13.882395 13.887027 29.762262 57.404613 57.403889 57.394426 57.392674 57.399263 57.407955 57.397358 57.379457 80.075049 80.070129 105.843366 495.221831 8.894847213421D+02 PT1029.800S 2018-04-18T03:44:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N C C C C C C C C H H H H H H H H H H 0.295906 -0.214299 -0.370490 0.015005 0.248373 -0.597816 0.094941 -0.367816 -0.228205 -0.018850 -0.611941 -0.847935 0.224360 0.255845 0.265203 0.342007 0.240638 0.287423 0.287601 0.254419 0.219861 0.225771 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0.343783 0.229581 0.289099 0.288220 0.245972 0.217798 0.222305 0.00000 -7.72997553e-01 9.52759605e-01 -5.07634664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9648 2.4217 -1.2903 3.3749 -68.5613 -83.9664 -78.6376 3.2212 0.0930 2.1339 8.4938 -6.9113 -1.5825 3.2212 0.0930 2.1339 38.1052 44.6691 21.9680 9.3848 37.3984 -3.2648 29.9917 16.4171 -2.2962 11.9301 -3205.1402 -789.0757 -263.3491 -120.7691 7.1948 -15.9442 169.0074 -75.9843 142.0416 -624.1390 -579.1502 -178.3044 9.7718 -50.1155 -9.8449 0 -892.9015936 4.297E-9 8.905E-5 6.3149389,-5.1383817,-1.1765572,2.3948958,0.0691471,1.5865341 C01 [X(C8H10N2O1S1)] -0.7729976 0.9527596 -0.5076347 @ 0.000047311 -0.000233946 0.000163781 0.000016047 -0.000094561 0.000030635 0.000000429 -0.000078479 0.000091471 -0.000030030 0.000004460 0.000118227 0.000051231 -0.000117845 0.000030489 -0.000088584 0.000030571 -0.000073044 -0.000066183 0.000221669 -0.000073184 0.000057511 0.000048508 -0.000004411 0.000026608 -0.000043313 -0.000260709 0.000026794 0.000042191 -0.000034160 0.000015415 -0.000041128 0.000036942 -0.000087728 0.000402583 -0.000194678 0.000005833 -0.000004325 0.000020016 0.000017546 -0.000008739 0.000046259 -0.000010236 -0.000001298 -0.000009497 0.000003553 0.000021960 0.000017072 -0.000026187 0.000009217 0.000027123 0.000025782 -0.000059540 0.000020501 0.000013678 -0.000049788 0.000031093 0.000016265 -0.000052029 0.000025845 -0.000004655 -0.000006888 0.000017364 -0.000010398 0.000010722 -0.000027135 172.16339999999997 AuxInfo=1/0/N:11,12,10,6,8,5,7,9,4,3,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22SO1NN2C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s2s3s5;s4s5;s1s3s4;s6;s10;s1;s6;s6;s8;s3;s10;s12;s12;s12;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000295804 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.16339999999997 0 1 AuxInfo=1/0/N:11,12,10,6,8,5,7,9,4,3,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22SO1NN2C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s2s3s5;s4s5;s1s3s4;s6;s10;s1;s6;s6;s8;s3;s10;s12;s12;s12;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14810.inp" -scrdir="/scratch/" chk=000295804-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 000295804 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000444 0.000101 0.035699 0.010145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.260788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.0302245454 148 340 148 48 48 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:11,12,10,6,8,5,7,9,4,3,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22SO1NN2C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s2s3s5;s4s5;s1s3s4;s6;s10;s1;s6;s6;s8;s3;s10;s12;s12;s12;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051837 0.000000 2.725281 2.340356 0.000000 2.757855 4.157413 2.379423 0.000000 4.609180 2.446900 2.428162 2.468336 0.000000 6.127590 2.938992 3.820092 3.874363 1.519061 0.000000 4.107399 1.266980 1.436724 2.894204 1.467816 2.548746 0.000000 4.037613 3.655190 2.708090 1.396151 1.389167 2.570394 2.458160 0.000000 1.822331 3.617398 1.384515 1.325912 2.789230 4.308169 2.484200 2.320052 0.000000 6.925135 4.375231 4.951865 4.363926 2.550993 1.514326 3.852240 2.983601 5.131816 0.000000 7.943353 5.484895 6.082808 5.280651 3.659508 2.548531 4.995660 3.915676 6.172962 1.356483 0.000000 1.878889 6.435615 4.133058 2.916504 5.320475 6.777874 5.302872 4.299039 2.824956 7.233068 8.081804 0.000000 6.560482 3.188718 4.238908 4.391167 2.154804 1.108347 2.971127 3.146745 4.778798 2.160889 2.674007 7.236546 0.000000 6.530264 2.573384 4.011157 4.557102 2.129703 1.109182 2.620462 3.375317 4.759343 2.164914 3.236790 7.387689 1.762100 0.000000 4.863795 4.585606 3.801199 2.106027 2.159224 2.811574 3.462298 1.094735 3.281774 2.666964 3.339999 4.758161 3.349945 3.757789 0.000000 2.813623 2.511280 1.026788 3.303472 3.350488 4.630084 2.093179 3.734872 2.108613 5.853023 7.002205 4.518302 4.984430 4.656098 4.827894 0.000000 6.881574 4.704900 5.079367 4.367198 2.881253 2.224944 4.116601 3.112085 5.161248 1.101401 2.124323 7.111243 3.123425 2.603680 2.765149 5.976904 0.000000 2.470985 6.510065 4.306350 2.781873 5.177497 6.571253 5.334441 4.066205 2.978953 6.842611 7.714020 1.098079 7.164291 7.166489 4.397366 4.813115 6.573625 0.000000 2.471724 6.522384 4.320781 2.815860 5.202933 6.591098 5.351175 4.099036 2.998256 7.009787 7.711920 1.098107 6.918913 7.327125 4.433863 4.821127 7.018081 1.798905 0.000000 2.414548 7.332412 4.996497 4.008270 6.382462 7.855633 6.258167 5.395835 3.777804 8.329775 9.179924 1.100892 8.303662 8.434097 5.851919 5.221299 8.185194 1.815917 1.815636 0.000000 8.655635 6.475198 6.961241 5.933793 4.561975 3.544756 5.940531 4.628547 6.932629 2.144565 1.095746 8.620698 3.766592 4.155447 3.882828 7.907130 2.469117 8.151120 8.254460 9.705155 0.000000 8.252961 5.608896 6.332002 5.661537 3.971972 2.818275 5.211525 4.321909 6.489806 2.145497 1.097360 8.447438 2.483951 3.540810 3.828071 7.213196 3.113056 8.206691 7.975135 9.539695 1.867976 0.000000 C8H10N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:11,12,10,6,8,5,7,9,4,3,2,1/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:22SO1NN2C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;s5;s2s3s5;s4s5;s1s3s4;s6;s10;s1;s6;s6;s8;s3;s10;s12;s12;s12;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5988883 0.4157394 0.3344599 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= 4656 NPrTT= 23286 LenC2= 4238 LenP2D= 14315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.84D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -892.611515180847 -891.834584593294 0.776930587553 -892.521901348702 -0.687316755408 -892.846687869909 -0.324786521207 -892.825483302347 0.021204567563 -892.890641125623 -0.065157823276 -892.900912384134 -0.010271258511 -892.901399715442 -0.000487331308 -892.901524835315 -0.000125119873 -892.901534671117 -0.000009835802 -892.901589657506 -0.000054986389 -892.901589385102 0.000000272404 -892.901589786027 -0.000000400925 -892.901589876931 -0.000000090904 -892.901589924474 -0.000000047543 -892.901589928101 -0.000000003626 -892.901589928220 -0.000000000119 -892.901589928262 -0.000000000042 -892.901589928 18 8.894847906859e+02 -3.576843012737e+03 1.055426407577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452416. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 3.71D+02 1.37D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 1.53D+02 3.03D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 9.67D-01 1.28D-01. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 4.29D-04 2.35D-03. 47 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 8.38D-08 6.73D-05. 8 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 1.09D-11 5.31D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 1.70D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 321 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.469 3.431 127.404 -7.355 2.191 64.635 311.780 20.366 285.602 -18.588 9.011 105.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT729.500S 2018-04-18T03:47:10.000+02:00 -88.11900 -18.74522 -14.07211 -14.01540 -10.02303 -10.01737 -9.95451 -9.93643 -9.93263 -9.91320 -9.91123 -9.89797 -7.72042 -5.74390 -5.73819 -5.72978 -0.96683 -0.92074 -0.84091 -0.76520 -0.73856 -0.69844 -0.64950 -0.61643 -0.60798 -0.57213 -0.51824 -0.50669 -0.47948 -0.44022 -0.42646 -0.41947 -0.40115 -0.39392 -0.38340 -0.37851 -0.36784 -0.35770 -0.34287 -0.33188 -0.31719 -0.30966 -0.29017 -0.24309 -0.23745 -0.23045 -0.21884 -0.20707 -0.08354 -0.04823 -0.03034 -0.02442 0.00539 0.05846 0.06335 0.09759 0.11127 0.11312 0.11858 0.13563 0.14280 0.15275 0.15337 0.16271 0.16844 0.18560 0.19152 0.20171 0.22241 0.22761 0.24192 0.24875 0.25124 0.25953 0.27020 0.28184 0.29351 0.30211 0.31392 0.31667 0.32603 0.33560 0.34469 0.35589 0.37433 0.37733 0.39425 0.41869 0.43084 0.43911 0.45131 0.46555 0.50494 0.50853 0.52279 0.53778 0.54398 0.56187 0.57967 0.58670 0.59022 0.61291 0.65157 0.66566 0.70634 0.72978 0.77656 0.79194 0.80391 0.81730 0.83712 0.85180 0.86901 0.89682 0.91936 0.93942 0.97505 0.97860 1.03767 1.05721 1.05875 1.06948 1.08792 1.12890 1.17034 1.18946 1.25507 1.29330 1.33996 1.38621 1.47532 1.69713 5.09458 5.10676 5.17211 7.39121 22.33645 22.41553 22.43327 22.53099 22.55356 22.62948 22.66983 22.69230 31.43752 31.52592 41.55808 191.64377 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N C C C C C C C C H H H H H H H H H H 0.236580 -0.255845 -0.345535 0.029283 0.238436 -0.556495 0.097550 -0.382581 -0.219866 -0.039131 -0.589726 -0.805140 0.239982 0.248639 0.267171 0.343775 0.229593 0.289072 0.288203 0.245958 0.217784 0.222291 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C C C C C C C 0.236580 -0.255845 -0.001760 0.029283 0.238436 -0.067874 0.097550 -0.115409 -0.219866 0.190462 -0.149650 0.018093 0.00000 -7.66588420e-01 -1.08386734e+00 3.86390354e-03 1.84468554e+02 3.43106250e+00 1.27404364e+02 -7.35457060e+00 2.19053731e+00 6.46347595e+01 -6.2935 -6.2084 -2.8003 0.0016 0.0016 0.0022 43.0562 53.4241 63.9385 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9920 53.4119 63.9129 77.5843 95.7203 141.1143 162.3622 191.8372 260.4755 282.3470 323.8946 374.3527 401.4054 424.6841 508.5494 548.6373 595.7715 634.1419 661.9439 668.8036 718.8454 762.6113 786.5347 890.8951 903.5002 937.2766 946.2702 954.2806 986.7046 996.4349 1012.7158 1070.3747 1119.6643 1123.5910 1202.5190 1215.2616 1243.2917 1286.1147 1296.6720 1345.1252 1367.6711 1414.8792 1427.5580 1431.8492 1448.7228 1449.6359 1511.7325 1561.7914 1633.4944 1659.2907 2972.1144 3017.5711 3029.8128 3080.7492 3094.4922 3149.8091 3156.5268 3165.7892 3197.3118 3488.0883 3.4100 3.0994 3.0277 1.3121 2.5989 3.2428 6.5022 3.4148 5.0581 6.5889 4.3407 2.9135 2.8773 3.2616 3.9811 6.4844 2.5407 6.8482 7.1154 4.0118 1.8560 2.3766 4.2168 2.0421 2.5944 1.9345 1.4540 1.5633 1.1743 1.2654 1.1559 4.1030 1.9497 3.1398 2.0868 1.7880 2.5331 1.2989 1.3640 1.1352 1.9162 2.5123 1.2055 1.0521 1.1220 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