Gaussian 09 GINC-KIMIK2026 CBGUSER 000297614 EM64L-G09RevD.01 21-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 128.08769999999998 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6942.inp" -scrdir="/scratch/" chk=000297614.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 000297614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 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 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 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 2 3 4 10 5 6 11 7 12 13 8 14 15 9 16 17 9 18 19 20 21 22 23 24 1.2423 1.2749 1.5308 1.4705 1.5383 1.5383 1.123 1.5334 1.1117 1.1065 1.5334 1.1065 1.1117 1.5348 1.1071 1.1074 1.5348 1.1074 1.1071 1.106 1.1078 1.1048 1.1048 1.1048 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 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 3 2 2 2 2 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 3 3 3 22 22 23 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 4 10 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 126.8915 117.8643 115.2442 119.4652 108.1641 108.1652 108.4927 111.9314 109.9953 109.9954 110.0807 109.6865 110.4509 110.1587 110.3097 106.0822 110.0811 110.4508 109.6862 110.3098 110.1593 106.0814 111.3661 109.4882 110.0228 109.9285 109.9395 105.9514 111.3665 110.0229 109.488 109.9394 109.9282 105.9515 111.2923 109.9681 109.712 109.9681 109.7119 106.0527 112.8621 112.8618 106.5414 107.1454 108.6549 108.6549 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|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1 4 1 1 1 3 3 3 2 2 2 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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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|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-06 144 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3765 LenP2D= 13318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.70D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00469 0.00501 0.00587 0.00759 0.01022 0.01866 0.01867 0.02950 0.03593 0.03903 0.03950 0.04334 0.04401 0.04779 0.04823 0.05423 0.05493 0.05534 0.05944 0.06547 0.07875 0.07884 0.08029 0.08119 0.08130 0.08255 0.08535 0.09833 0.10191 0.12007 0.12024 0.14111 0.14882 0.15896 0.16000 0.16679 0.17270 0.20442 0.21098 0.25246 0.26553 0.27354 0.27476 0.27858 0.28845 0.29033 0.29696 0.30452 0.32122 0.32422 0.32528 0.32847 0.32881 0.32910 0.32918 0.32944 0.32972 0.33029 0.33129 0.33160 0.33182 0.33401 0.41750 0.62022 0.72734 RFO step: Lambda=-1.85827645D-06. 1 2 3 0.00124625 0.00000219 0.00000000 0.00000135 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.49133 2.48957 2.86781 2.80318 2.91946 2.91945 2.08669 2.92527 2.09072 2.09053 2.92527 2.09054 2.09072 2.92385 2.09100 2.09682 2.92385 2.09682 2.09100 2.09153 2.09594 2.09455 2.09456 2.07757 2.20605 2.05455 2.02258 1.96028 1.90909 1.90908 1.82927 1.94847 1.93202 1.93202 1.92499 1.89087 1.91675 1.92346 1.92860 1.87823 1.92498 1.91675 1.89088 1.92860 1.92347 1.87822 1.94580 1.90847 1.91171 1.92646 1.90675 1.86278 1.94580 1.91171 1.90846 1.90674 1.92646 1.86278 1.93740 1.92252 1.90672 1.92252 1.90672 1.86648 1.94431 1.94430 1.86737 1.85442 1.92724 1.92725 -0.00057 -3.14113 -1.06880 1.07026 -3.14086 2.07185 -2.07228 -0.00022 1.03366 -1.03370 3.14158 3.10609 0.99949 -1.04746 0.99073 -1.11588 3.12036 -1.17002 3.00656 0.95961 -3.10611 1.04744 -0.99950 -0.99074 -3.12037 1.11588 1.17000 -0.95962 -3.00656 -0.97355 -3.10865 1.13891 1.11342 -1.02167 -3.05729 -3.09617 1.05192 -0.98371 0.97358 -1.13888 3.10867 3.09620 0.98373 -1.05190 -1.11340 3.05732 1.02169 0.96522 3.09936 -1.13851 3.08993 -1.05911 0.98619 -1.15014 0.98401 3.02931 -0.96524 -3.09938 1.13850 1.15012 -0.98402 -3.02933 -3.08994 1.05911 -0.98620 -0.00006 -0.00094 -0.00029 -0.00004 0.00004 0.00005 -0.00008 -0.00012 0.00002 0.00006 -0.00012 0.00006 0.00003 -0.00002 0.00002 0.00004 -0.00002 0.00004 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00014 -0.00013 0.00027 -0.00008 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00015 0.00001 -0.00008 -0.00008 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00047 -0.00014 -0.00075 0.00017 0.00020 0.00020 0.00010 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 -0.00003 -0.00004 0.00001 -0.00001 -0.00006 -0.00009 -0.00009 0.00000 -0.00004 -0.00022 0.00026 0.00051 0.00032 0.00031 0.00052 -0.00014 -0.00047 -0.00047 0.00008 -0.00002 0.00000 0.00007 -0.00001 -0.00012 0.00008 -0.00001 -0.00002 -0.00001 0.00007 -0.00012 0.00006 0.00005 -0.00001 0.00001 -0.00004 -0.00008 0.00006 -0.00001 0.00005 -0.00004 0.00001 -0.00008 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00007 -0.00013 -0.00013 -0.00036 0.00014 0.00024 0.00025 -0.00012 0.00010 0.00004 0.00028 0.00016 -0.00016 0.00008 -0.00004 0.00001 -0.00001 0.00000 0.00039 0.00027 0.00043 -0.00013 -0.00025 -0.00009 0.00093 0.00081 0.00097 -0.00040 -0.00043 -0.00028 0.00013 0.00009 0.00024 -0.00093 -0.00097 -0.00082 0.00002 -0.00007 0.00000 0.00009 0.00000 0.00007 -0.00002 -0.00011 -0.00004 -0.00001 0.00000 0.00008 0.00003 0.00004 0.00012 -0.00008 -0.00007 0.00001 -0.00007 -0.00003 -0.00009 0.00005 0.00008 0.00002 -0.00007 -0.00004 -0.00010 0.00006 0.00003 0.00009 0.00007 0.00003 0.00010 -0.00005 -0.00008 -0.00002 0.00001 -0.00147 -0.00130 -0.00015 0.00016 0.00019 -0.00024 -0.00049 0.00009 0.00021 -0.00048 0.00020 0.00010 -0.00005 0.00007 0.00014 -0.00005 0.00014 0.00007 0.00010 0.00010 -0.00002 -0.00003 0.00005 -0.00061 -0.00060 0.00122 -0.00039 0.00023 0.00028 0.00066 -0.00038 -0.00035 -0.00035 -0.00019 0.00038 -0.00029 0.00017 0.00019 -0.00025 -0.00015 -0.00029 0.00038 0.00018 0.00014 -0.00025 0.00004 -0.00020 0.00009 0.00003 0.00022 -0.00020 0.00004 0.00007 -0.00016 0.00021 0.00004 -0.00020 0.00017 0.00000 0.00001 0.00000 0.00001 -0.00021 -0.00005 -0.00001 0.00091 0.00012 -0.00050 -0.00052 0.00262 -0.00220 -0.00317 -0.00333 -0.00324 0.00120 0.00105 0.00114 0.00015 0.00003 0.00009 0.00109 0.00076 0.00101 0.00084 0.00051 0.00076 0.00182 0.00149 0.00174 -0.00103 -0.00096 -0.00072 -0.00081 -0.00074 -0.00049 -0.00179 -0.00172 -0.00147 -0.00026 -0.00020 0.00010 0.00019 0.00026 0.00056 0.00011 0.00017 0.00047 0.00017 -0.00016 0.00013 -0.00018 -0.00051 -0.00022 -0.00029 -0.00062 -0.00033 -0.00040 -0.00028 -0.00053 -0.00059 -0.00048 -0.00072 -0.00069 -0.00058 -0.00082 0.00045 0.00034 0.00058 0.00070 0.00059 0.00083 0.00061 0.00049 0.00074 0.00047 -0.00161 -0.00205 0.00002 0.00036 0.00039 -0.00014 -0.00051 0.00008 0.00018 -0.00050 0.00018 0.00010 -0.00008 0.00008 0.00010 -0.00008 0.00010 0.00008 0.00009 0.00004 -0.00011 -0.00012 0.00005 -0.00065 -0.00082 0.00147 0.00011 0.00055 0.00059 0.00117 -0.00052 -0.00082 -0.00083 -0.00011 0.00036 -0.00030 0.00024 0.00018 -0.00037 -0.00007 -0.00029 0.00036 0.00017 0.00021 -0.00037 0.00011 -0.00015 0.00008 0.00004 0.00018 -0.00028 0.00010 0.00006 -0.00011 0.00017 0.00005 -0.00028 0.00017 0.00002 0.00003 0.00002 0.00003 -0.00027 -0.00017 -0.00014 0.00055 0.00027 -0.00025 -0.00028 0.00249 -0.00210 -0.00313 -0.00305 -0.00308 0.00104 0.00113 0.00109 0.00015 0.00002 0.00009 0.00149 0.00104 0.00144 0.00071 0.00026 0.00067 0.00276 0.00231 0.00271 -0.00143 -0.00140 -0.00100 -0.00068 -0.00065 -0.00025 -0.00272 -0.00269 -0.00229 -0.00025 -0.00027 0.00010 0.00028 0.00026 0.00063 0.00008 0.00006 0.00043 0.00016 -0.00016 0.00021 -0.00015 -0.00047 -0.00010 -0.00037 -0.00069 -0.00032 -0.00046 -0.00032 -0.00062 -0.00055 -0.00040 -0.00071 -0.00076 -0.00061 -0.00092 0.00052 0.00037 0.00068 0.00077 0.00062 0.00093 0.00056 0.00041 0.00072 2.49180 2.48796 2.86576 2.80320 2.91982 2.91983 2.08656 2.92477 2.09080 2.09072 2.92477 2.09072 2.09082 2.92377 2.09108 2.09692 2.92377 2.09692 2.09108 2.09162 2.09599 2.09444 2.09443 2.07761 2.20540 2.05373 2.02405 1.96039 1.90964 1.90967 1.83044 1.94795 1.93119 1.93119 1.92488 1.89123 1.91645 1.92370 1.92878 1.87785 1.92491 1.91646 1.89124 1.92876 1.92368 1.87785 1.94591 1.90832 1.91179 1.92650 1.90693 1.86250 1.94590 1.91177 1.90835 1.90692 1.92651 1.86250 1.93757 1.92254 1.90675 1.92254 1.90674 1.86620 1.94414 1.94416 1.86792 1.85468 1.92699 1.92697 0.00192 3.13996 -1.07193 1.06721 3.13924 2.07289 -2.07115 0.00088 1.03381 -1.03367 -3.14152 3.10758 1.00052 -1.04602 0.99145 -1.11562 3.12103 -1.16726 3.00886 0.96233 -3.10755 1.04605 -1.00049 -0.99143 -3.12102 1.11563 1.16728 -0.96231 -3.00885 -0.97380 -3.10892 1.13902 1.11370 -1.02141 -3.05666 -3.09609 1.05197 -0.98328 0.97374 -1.13904 3.10888 3.09605 0.98326 -1.05200 -1.11377 3.05663 1.02137 0.96476 3.09905 -1.13913 3.08938 -1.05952 0.98549 -1.15090 0.98339 3.02840 -0.96472 -3.09901 1.13917 1.15089 -0.98339 -3.02840 -3.08938 1.05952 -0.98548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000940 0.000094 0.004031 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.964496e-06 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 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 2 3 4 10 5 6 11 7 12 13 8 14 15 9 16 17 9 18 19 20 21 22 23 24 1.3184 1.3174 1.5176 1.4834 1.5449 1.5449 1.1042 1.548 1.1064 1.1063 1.548 1.1063 1.1064 1.5472 1.1065 1.1096 1.5472 1.1096 1.1065 1.1068 1.1091 1.1084 1.1084 1.0994 -DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 3 2 2 2 2 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 3 3 3 22 22 23 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 4 10 5 6 11 6 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 126.3974 117.7172 115.8853 112.3156 109.3828 109.382 104.8093 111.639 110.6963 110.6966 110.2936 108.339 109.8217 110.2064 110.5006 107.6144 110.2932 109.8217 108.3394 110.5006 110.2068 107.6141 111.4862 109.347 109.5328 110.3779 109.2485 106.7292 111.4861 109.533 109.3468 109.2484 110.3779 106.7294 111.0048 110.1524 109.2469 110.1525 109.2468 106.9412 111.4009 111.4002 106.9925 106.2502 110.4229 110.4232 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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|-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 = 0.0002|-DE/DX = 0.0|-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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 4 1 1 1 3 3 3 2 2 2 2 2 2 6 6 6 11 11 11 2 2 2 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 4 4 4 4 4 4 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 5 6 11 5 6 11 22 23 24 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 -0.0329 180.0266 -61.2378 61.3213 180.0417 118.7081 -118.7329 -0.0124 59.2244 -59.2264 -180.001 177.9661 57.2663 -60.0149 56.7647 -63.9352 178.7836 -67.0371 172.263 54.9818 -177.9673 60.0141 -57.267 -56.7653 -178.784 63.9349 67.0363 -54.9824 -172.2634 -55.7805 -178.1125 65.2548 63.7945 -58.5374 -175.1701 -177.3977 60.2703 -56.3624 55.7822 -65.2532 178.1139 177.399 56.3637 -60.2692 -63.7933 175.1713 58.5385 55.3032 177.5805 -65.232 177.0399 -60.6828 56.5047 -65.898 56.3794 173.5669 -55.3041 -177.5813 65.2312 65.8972 -56.38 -173.5675 -177.0405 60.6823 -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|-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|-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 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.242315 0.000000 2.251709 1.274883 0.000000 2.379978 1.530785 2.373442 0.000000 2.913077 2.485542 3.411334 1.538318 0.000000 2.912796 2.485555 3.411703 1.538313 2.549612 0.000000 4.318102 3.850856 4.714893 2.517470 1.533429 2.968590 0.000000 4.317909 3.850866 4.715164 2.517470 2.968590 1.533427 2.534160 0.000000 4.639462 4.322706 5.316362 2.944248 2.534145 2.534150 1.534798 1.534797 0.000000 2.758943 2.373226 1.470543 3.758998 4.657796 4.658150 6.066128 6.066402 6.666845 0.000000 3.281580 2.166762 2.432279 1.122969 2.192917 2.192913 2.819468 2.819476 3.381437 3.902180 0.000000 2.588389 2.673094 3.798122 2.180476 1.111690 2.836653 2.182248 3.395826 2.832084 4.831246 3.110519 0.000000 3.267807 2.749375 3.374630 2.186385 1.106511 3.509518 2.180285 3.972251 3.495410 4.509751 2.509378 1.772494 0.000000 3.267384 2.749399 3.375271 2.186379 3.509518 1.106511 3.972248 2.180284 3.495413 4.510379 2.509372 3.842325 4.350603 0.000000 2.588038 2.673090 3.798453 2.180470 2.836661 1.111693 3.395850 2.182257 2.832113 4.831583 3.110514 2.671295 3.842327 1.772487 0.000000 4.958175 4.647954 5.535917 3.478348 2.170196 3.968746 1.107087 3.492836 2.177051 6.804767 3.828791 2.489292 2.515275 5.016678 4.214837 0.000000 4.938330 4.222535 4.838967 2.815825 2.177265 3.405124 1.107366 2.835338 2.177401 6.254299 2.659661 3.097473 2.492978 4.232150 4.095847 1.767976 0.000000 4.938163 4.222558 4.839263 2.815839 3.405139 2.177263 2.835344 1.107364 2.177398 6.254595 2.659686 4.095839 4.232174 2.492970 3.097477 3.842922 2.688426 0.000000 4.957880 4.647962 5.536309 3.478346 3.968740 2.170194 3.492836 1.107089 2.177048 6.805180 3.828803 4.214799 5.016676 2.515281 2.489289 4.330531 3.842923 1.767977 0.000000 5.743909 5.381426 6.311388 3.944449 3.491925 3.491927 2.176763 2.176763 1.106026 7.698536 4.198060 3.838719 4.333570 4.333570 3.838746 2.518996 2.487565 2.487558 2.518998 0.000000 4.527871 4.513983 5.657384 3.378801 2.827631 2.827642 2.174839 2.174838 1.107843 6.885049 4.082882 2.674108 3.835491 3.835503 2.674146 2.484245 3.089895 3.089891 2.484235 1.768687 0.000000 2.823920 2.748088 2.155313 4.179951 4.749067 5.204694 6.243229 6.594365 6.977484 1.104766 4.459504 4.767121 4.448593 5.246790 5.241839 6.832283 6.520570 6.877512 7.374492 8.030873 7.095462 0.000000 2.823996 2.748110 2.155309 4.180004 5.204615 4.749500 6.594344 6.243604 6.977728 1.104765 4.459386 5.241900 5.246454 4.449156 4.767686 7.374421 6.877363 6.520846 6.832818 8.031105 7.095808 1.777812 0.000000 3.821010 3.243989 2.075610 4.443315 5.392267 5.392794 6.720253 6.720680 7.387557 1.104791 4.325385 5.716679 5.135920 5.136869 5.717180 7.484961 6.747550 6.748017 7.485614 8.366946 7.722857 1.794962 1.794963 0.000000 3.1042421 0.7227985 0.6764524 -9.89716 -9.89714 -9.89527 -9.89527 -9.89180 -1.08353 -0.88202 -0.77439 -0.71417 -0.67861 -0.66264 -0.58153 -0.55670 -0.50809 -0.49458 -0.45660 -0.44620 -0.43955 -0.41740 -0.39405 -0.39397 -0.37333 -0.36936 -0.35093 -0.34223 -0.33038 -0.31193 -0.30438 -0.28400 -0.27765 -0.26676 -0.22989 -0.21430 -0.20428 -0.06329 0.07105 0.09921 0.09933 0.10142 0.10868 0.11737 0.12325 0.13048 0.13587 0.15356 0.16897 0.17681 0.18059 0.18408 0.18665 0.19207 0.19810 0.20469 0.21135 0.21419 0.23005 0.23036 0.24408 0.25010 0.26388 0.28607 0.28686 0.30688 0.30886 0.31111 0.32372 0.35590 0.36865 0.37035 0.38287 0.40609 0.43598 0.44677 0.46609 0.47151 0.47645 0.48336 0.51120 0.54996 0.58863 0.59553 0.61796 0.65411 0.71121 0.72043 0.73545 0.74524 0.77863 0.84209 0.85991 0.87818 0.93151 0.95466 0.96059 0.98201 1.00552 1.02307 1.05588 1.06466 1.08756 1.10660 1.10782 1.15692 1.17134 1.17360 1.20480 1.21959 1.26756 1.38084 1.41188 1.42425 1.46924 1.77490 22.45318 22.54072 22.58670 22.59192 22.66359 22.67360 22.67465 31.30835 31.52535 41.58536 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 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0.35253 -0.00015 -0.16432 -0.00018 -0.06886 -1.06334 -0.52122 0.00086 0.00016 0.17672 -0.00030 0.43337 -0.00001 0.29084 0.43313 -1.16382 0.58068 0.47340 -0.00009 -0.32648 -0.27385 0.00012 0.14780 -0.00001 -0.26507 2.19094 -0.00007 -0.45817 -0.33327 -0.26723 -0.00183 0.00044 -0.55120 -0.07845 0.15124 0.27408 0.00087 -0.38674 0.11141 -0.01767 -0.14526 0.01664 -0.00002 -0.01000 0.00126 0.00000 0.02234 0.03910 0.01419 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 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 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 1.13258 0.85900 0.97225 0.93359 1.34439 1.09843 0.90956 0.44158 0.39944 0.19535 1.15952 0.83063 0.88895 0.60276 1.03285 1.00059 0.95286 0.14078 0.33048 0.02149 1.15987 0.83024 0.89348 0.78452 0.88247 0.90539 1.08803 -0.04205 0.27822 0.29105 1.17443 0.81397 0.74150 0.56438 0.73886 0.90385 0.92348 -0.00427 0.02170 0.14895 1.17426 0.81424 0.72240 0.63083 0.87403 0.87564 0.92397 0.08343 0.14453 0.19884 1.17426 0.81424 0.72240 0.63084 0.87402 0.87562 0.92400 0.08342 0.14450 0.19889 1.17428 0.81427 0.72303 0.61780 0.86136 0.89449 0.90938 0.07705 0.13157 0.19023 1.17428 0.81427 0.72303 0.61780 0.86137 0.89450 0.90937 0.07707 0.13159 0.19021 1.17428 0.81428 0.72343 0.61996 0.90095 0.85625 0.90721 0.15491 0.05329 0.19211 1.17424 0.81442 0.73858 0.69619 0.79762 0.95049 0.95214 0.10176 0.22604 0.21805 0.50523 0.24104 0.50768 0.26174 0.51424 0.26807 0.51424 0.26808 0.50768 0.26173 0.51454 0.27848 0.51426 0.28593 0.51426 0.28593 0.51454 0.27848 0.51559 0.27991 0.51338 0.28688 0.50602 0.25424 0.50602 0.25424 0.51034 0.25467 1.1973 0.0008 -1.0554 1.5961 -55.0530 -59.5717 -66.7828 -0.0015 1.2043 0.0043 5.4162 0.8975 -6.3136 -0.0015 1.2043 0.0043 -40.4135 0.0035 -5.7318 -3.3963 0.0064 -2.4997 9.2985 0.0067 1.3985 -0.0072 -1656.0386 -368.4432 -219.3663 0.0146 12.7836 0.0350 0.0000 8.7174 0.0010 -357.8134 -352.5014 -99.0221 0.0071 -0.0528 0.0015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.318353 0.000000 2.352629 1.317422 0.000000 2.429442 1.517578 2.405060 0.000000 2.972727 2.499197 3.460702 1.544912 0.000000 2.973438 2.499179 3.460874 1.544904 2.556118 0.000000 4.398989 3.872508 4.758331 2.538092 1.547987 2.985828 0.000000 4.399467 3.872489 4.758445 2.538077 2.985822 1.547985 2.550310 0.000000 4.737933 4.363740 5.380148 2.975120 2.558269 2.558267 1.547236 1.547237 0.000000 2.681073 2.328109 1.483378 3.736623 4.641307 4.641768 6.064395 6.064738 6.674701 0.000000 3.288788 2.092612 2.377886 1.104230 2.193601 2.193598 2.848836 2.848817 3.419916 3.855554 0.000000 2.637836 2.696365 3.865583 2.164804 1.106364 2.811535 2.191667 3.386581 2.839862 4.803636 3.087564 0.000000 3.303455 2.741818 3.398850 2.183953 1.106263 3.511750 2.195350 3.987836 3.519624 4.486811 2.500757 1.785666 0.000000 3.304540 2.741789 3.399150 2.183946 3.511752 1.106264 3.987849 2.195349 3.519625 4.487621 2.500758 3.814054 4.345877 0.000000 2.638662 2.696353 3.865746 2.164801 2.811535 1.106363 3.386578 2.191670 2.839856 4.804098 3.087564 2.613608 3.814056 1.785663 0.000000 5.036446 4.672371 5.580580 3.495424 2.180717 3.987113 1.106509 3.512919 2.193307 6.797874 3.851627 2.512227 2.527826 5.033152 4.207540 0.000000 5.000767 4.212799 4.839765 2.819697 2.185409 3.405514 1.109587 2.834984 2.181068 6.241861 2.682395 3.103303 2.507248 4.228968 4.074972 1.778305 0.000000 5.001197 4.212769 4.839869 2.819671 3.405491 2.185410 2.834977 1.109587 2.181069 6.242198 2.682361 4.074961 4.228933 2.507258 3.103306 3.846361 2.668668 0.000000 5.037167 4.672349 5.580749 3.495408 3.987112 2.180712 3.512918 1.106509 2.193308 6.798402 3.851603 4.207552 5.033145 2.527814 2.512234 4.358778 3.846364 1.778306 0.000000 5.842635 5.417608 6.364283 3.974976 3.517481 3.517480 2.190633 2.190636 1.106790 7.706402 4.242554 3.852635 4.360692 4.360695 3.852629 2.540461 2.497124 2.497130 2.540462 0.000000 4.616086 4.557454 5.730180 3.395864 2.838499 2.838489 2.180705 2.180705 1.109126 6.878588 4.101811 2.671471 3.848894 3.848882 2.671455 2.501009 3.092915 3.092915 2.501013 1.780603 0.000000 2.643751 2.639327 2.151470 4.078304 4.642372 5.107774 6.154251 6.511694 6.895483 1.108390 4.350128 4.646790 4.344723 5.156705 5.121770 6.736025 6.433829 6.792015 7.287789 7.950813 6.993118 0.000000 2.644180 2.639331 2.151461 4.078578 5.107588 4.643234 6.511726 6.155075 6.895926 1.108392 4.350419 5.121519 5.156130 4.345974 4.647618 7.287613 6.792079 6.434663 6.737078 7.951296 6.993528 1.773310 0.000000 3.763435 3.235156 2.088612 4.492269 5.440319 5.440801 6.792978 6.793352 7.467149 1.099400 4.370768 5.736898 5.176589 5.177451 5.737372 7.546322 6.820922 6.821300 7.546902 8.451618 7.776208 1.813185 1.813189 0.000000 3.0471638 0.7138261 0.6702631 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= 127 127 128 128 128 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3766 LenP2D= 13303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.86D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -458.893417813282 -458.989023771769 -0.095605958486 -458.953214356103 0.035809415666 -458.548444412611 0.404769943491 -458.548216433416 0.000227979196 -458.755598154661 -0.207381721245 -458.889022613385 -0.133424458724 -458.212610980366 0.676411633019 -459.147208558184 -0.934597577819 -459.076877906920 0.070330651264 -459.185178840687 -0.108300933767 -459.192731063018 -0.007552222330 -459.193185842243 -0.000454779226 -459.193253165499 -0.000067323256 -459.193254256598 -0.000001091098 -459.193254334157 -0.000000077559 -459.193254342739 -0.000000008582 -459.193254343212 -0.000000000472 -459.193254343219 -0.000000000007 -459.193254343 19 4.572993850078e+02 -2.199042226359e+03 7.180378806213e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71071525e-01 2.95848045e-04 -4.15209288e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007817229 -0.000050220 0.086588830 0.024237751 0.000030350 -0.050570044 -0.022904204 0.000029621 -0.050696560 0.000395892 -0.000003153 -0.006045681 -0.003289182 0.005447445 0.004956640 -0.003288925 -0.005448601 0.004957973 0.005060329 0.006758717 0.000027314 0.005061989 -0.006761015 0.000024773 0.007946600 0.000000907 0.000277672 -0.001141503 0.000000522 0.001623346 -0.005394881 -0.000001791 0.012441287 0.000255452 -0.002975093 -0.002815421 -0.001025073 -0.000693825 -0.001662184 -0.001024615 0.000693841 -0.001661871 0.000255463 0.002976508 -0.002816675 -0.000332395 0.000332057 0.000126781 -0.000273148 -0.001266317 -0.001547293 -0.000272690 0.001267246 -0.001547640 -0.000333024 -0.000331044 0.000125677 0.000906369 0.000000223 -0.000609972 -0.001476592 -0.000000351 0.000908998 0.001068456 0.001851453 0.003032214 0.001067246 -0.001855600 0.003029166 0.002317913 -0.000001883 0.001852671 0.086588830 0.014166789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.204258758520 -459.204270491652 -0.000011733132 -459.204258538355 0.000011953297 -459.204271566843 -0.000013028488 -459.204273286806 -0.000001719963 -459.204273304762 -0.000000017956 -459.204273306811 -0.000000002049 -459.204273306839 -0.000000000027 -459.204273306847 -0.000000000009 -459.204273307 9 4.569373665950e+02 -2.189863464687e+03 7.137273985121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.761304 -14.145976 -14.031098 -9.946791 -9.916272 -9.899509 -9.899497 -9.898186 -9.898179 -9.894696 -1.035392 -0.861723 -0.772704 -0.714347 -0.676332 -0.657063 -0.579260 -0.556701 -0.509670 -0.496550 -0.452027 -0.440015 -0.430571 -0.414558 -0.394239 -0.392989 -0.374729 -0.364047 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0.00006 0.02028 -0.00004 -0.03135 0.00002 -0.07406 -0.10696 -0.04510 0.00108 -0.00002 0.09013 0.00009 0.05974 0.00006 -0.20778 0.13464 0.09894 -0.26835 0.16155 0.00003 0.21133 0.07295 0.00027 -0.09149 0.00001 0.19108 -1.15250 0.00015 0.46767 0.23583 0.00343 0.13898 -0.00011 0.28429 0.41373 0.06125 0.18291 0.00063 0.31323 0.07909 0.00595 0.01922 -0.00152 0.00000 0.00381 -0.00024 0.00000 0.00562 0.00785 0.00551 -0.00008 0.00010 -0.00042 0.00040 0.00273 -0.00001 -0.00009 0.00000 0.00007 -0.00001 0.00438 -0.00973 -0.00046 0.00325 0.00000 0.00611 0.01033 0.00000 -0.01277 -0.00098 -0.01311 -0.03334 -0.00005 0.04008 0.00018 0.00002 -0.12983 -0.00001 -0.14219 0.00001 0.00002 0.01237 -0.00001 -0.03828 -0.04569 0.00001 0.09838 -0.00007 -0.04922 -0.00002 -0.02104 -0.33144 0.00033 -0.10526 0.10997 -0.28887 -0.00066 0.41526 -0.39699 0.54784 -0.16525 0.20878 0.00587 -0.90149 0.00082 0.00361 1.46219 1.00692 0.00002 -0.00037 -0.22728 0.00002 -0.38781 -0.00052 1.05881 0.59903 -0.00041 0.08295 -0.00156 -0.00031 0.10764 0.57623 0.68606 -0.00228 -0.04651 0.12138 0.05373 0.05168 0.00128 0.34978 -0.00016 -0.21158 0.00024 -0.12662 -0.66890 -0.96505 0.02333 0.00111 0.24831 0.00004 0.38341 -0.00046 0.27823 -0.93521 -0.81069 0.03122 -0.69529 0.00007 -0.25790 -0.27219 -0.00023 0.16686 0.00030 -0.32690 2.18266 -0.00034 -0.90442 -0.43273 -0.00478 -0.20412 0.00032 -0.55367 -0.42833 0.16665 0.18635 0.00018 -0.46171 0.03387 -0.01828 -0.12334 0.01176 -0.00003 -0.01320 -0.00381 0.00001 0.01760 0.03262 0.00249 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 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 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 1.13274 0.85890 0.98057 0.95768 1.33951 1.09272 0.85815 0.45891 0.42062 0.21279 1.15965 0.83056 0.88684 0.65174 1.01491 0.98701 0.92983 0.13421 0.34595 0.02517 1.16009 0.83004 0.91032 0.82687 0.87394 0.88807 1.04333 -0.01120 0.28373 0.26683 1.17442 0.81399 0.74199 0.55907 0.73634 0.90424 0.93304 -0.01820 0.02915 0.15065 1.17428 0.81424 0.72349 0.63250 0.86898 0.87220 0.92496 0.08387 0.13974 0.19566 1.17428 0.81424 0.72349 0.63250 0.86898 0.87219 0.92498 0.08384 0.13972 0.19571 1.17430 0.81428 0.72287 0.62538 0.85517 0.89176 0.90747 0.07798 0.13216 0.18613 1.17430 0.81428 0.72287 0.62538 0.85518 0.89178 0.90745 0.07799 0.13218 0.18610 1.17430 0.81429 0.72314 0.62784 0.89816 0.85040 0.90571 0.15330 0.05610 0.19171 1.17426 0.81438 0.74012 0.69852 0.80452 0.94931 0.94195 0.10498 0.22703 0.20697 0.51312 0.23517 0.50960 0.26118 0.51399 0.27203 0.51399 0.27202 0.50961 0.26121 0.51435 0.27885 0.51330 0.29034 0.51330 0.29035 0.51435 0.27885 0.51488 0.28101 0.51288 0.28985 0.50332 0.25092 0.50332 0.25091 0.51216 0.25816 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 23 24 O N N C C C C C C C H H H H H H H H H H H H H H -0.312586 0.034145 -0.072014 -0.024702 -0.429937 -0.429935 -0.387496 -0.387485 -0.394946 -0.662044 0.251716 0.229218 0.213977 0.213984 0.229186 0.206802 0.196359 0.196358 0.206800 0.204117 0.197270 0.245769 0.245768 0.229678 0.00000 5.38235614e-01 6.35497869e-05 -4.19428176e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3681 0.0002 -1.0661 1.7344 -55.5939 -59.7494 -66.9276 -0.0011 1.3231 0.0002 5.1631 1.0076 -6.1707 -0.0011 1.3231 0.0002 -36.1094 0.0028 -1.5180 -2.4288 0.0055 -2.1164 10.3541 0.0026 2.0606 0.0011 -1676.2226 -369.3032 -224.9605 0.0288 8.5285 0.0415 -0.0330 0.2319 -0.0401 -361.2916 -357.5168 -100.5483 -0.0190 -1.5953 0.0120 0 -459.2042733 4.474E-9 1.801E-4 3.8386383,0.7491037,-4.5877419,-0.0008055,0.9836736,0.0001219 C01 [X(C7H14N2O1)] 0.5382356 0.0000635 -0.4194282 @ 0.000006522 -0.000042900 -0.000056801 -0.000322738 0.000109374 -0.000922235 0.000528446 -0.000037994 0.000813691 -0.000398711 -0.000025029 0.000063396 0.000232099 -0.000044435 0.000007588 0.000235764 0.000046218 0.000001374 -0.000119472 -0.000088366 0.000053483 -0.000115846 0.000083252 0.000059357 -0.000081469 -0.000000139 -0.000041486 0.000180932 0.000000955 -0.000031094 0.000067027 -0.000002521 0.000077601 -0.000003125 0.000038024 0.000021999 -0.000060420 0.000039452 -0.000009547 -0.000059045 -0.000039060 -0.000009898 -0.000001265 -0.000038322 0.000026621 -0.000002143 0.000026216 -0.000000678 0.000008033 0.000030121 -0.000045906 0.000006582 -0.000029820 -0.000045545 -0.000000329 -0.000026047 -0.000001151 0.000031249 -0.000000072 -0.000005740 0.000022680 -0.000000186 0.000028251 -0.000024601 0.000013876 -0.000023323 -0.000027822 -0.000010688 -0.000025217 -0.000102352 -0.000001908 0.000065261 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000297614 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7355.inp" -scrdir="/scratch/" chk=000297614-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 000297614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000922 0.000180 0.004102 0.001316 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.124043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.9944141501 128 296 128 39 39 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 24 24 24 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 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.318354 0.000000 2.352629 1.317422 0.000000 2.429442 1.517578 2.405059 0.000000 2.972727 2.499197 3.460702 1.544912 0.000000 2.973438 2.499178 3.460874 1.544905 2.556118 0.000000 4.398989 3.872507 4.758331 2.538092 1.547986 2.985829 0.000000 4.399468 3.872489 4.758445 2.538078 2.985822 1.547985 2.550310 0.000000 4.737932 4.363740 5.380147 2.975120 2.558269 2.558267 1.547236 1.547237 0.000000 2.681074 2.328109 1.483378 3.736623 4.641307 4.641768 6.064395 6.064739 6.674701 0.000000 3.288788 2.092611 2.377885 1.104230 2.193601 2.193598 2.848836 2.848817 3.419916 3.855554 0.000000 2.637837 2.696365 3.865583 2.164804 1.106364 2.811535 2.191666 3.386581 2.839862 4.803636 3.087564 0.000000 3.303455 2.741817 3.398850 2.183952 1.106263 3.511749 2.195349 3.987837 3.519624 4.486811 2.500756 1.785666 0.000000 3.304540 2.741789 3.399149 2.183947 3.511752 1.106264 3.987849 2.195349 3.519624 4.487621 2.500757 3.814055 4.345876 0.000000 2.638662 2.696353 3.865746 2.164801 2.811536 1.106363 3.386578 2.191670 2.839855 4.804098 3.087563 2.613608 3.814055 1.785664 0.000000 5.036446 4.672371 5.580580 3.495423 2.180717 3.987114 1.106509 3.512919 2.193307 6.797874 3.851627 2.512227 2.527826 5.033153 4.207539 0.000000 5.000768 4.212799 4.839764 2.819696 2.185409 3.405514 1.109588 2.834984 2.181069 6.241861 2.682396 3.103303 2.507248 4.228968 4.074972 1.778305 0.000000 5.001197 4.212769 4.839869 2.819670 3.405491 2.185410 2.834977 1.109586 2.181068 6.242198 2.682361 4.074960 4.228933 2.507258 3.103306 3.846361 2.668668 0.000000 5.037167 4.672349 5.580749 3.495409 3.987112 2.180713 3.512918 1.106508 2.193308 6.798403 3.851603 4.207552 5.033145 2.527814 2.512234 4.358778 3.846364 1.778306 0.000000 5.842634 5.417607 6.364283 3.974976 3.517481 3.517480 2.190634 2.190636 1.106790 7.706402 4.242554 3.852635 4.360692 4.360695 3.852628 2.540461 2.497124 2.497130 2.540461 0.000000 4.616086 4.557454 5.730179 3.395864 2.838500 2.838490 2.180705 2.180705 1.109126 6.878588 4.101811 2.671471 3.848894 3.848882 2.671454 2.501009 3.092915 3.092914 2.501013 1.780603 0.000000 2.643752 2.639328 2.151470 4.078304 4.642372 5.107774 6.154251 6.511694 6.895483 1.108390 4.350128 4.646791 4.344723 5.156705 5.121770 6.736025 6.433830 6.792015 7.287790 7.950813 6.993119 0.000000 2.644180 2.639331 2.151462 4.078578 5.107588 4.643234 6.511726 6.155075 6.895926 1.108392 4.350419 5.121520 5.156129 4.345975 4.647619 7.287614 6.792079 6.434663 6.737079 7.951296 6.993529 1.773309 0.000000 3.763435 3.235156 2.088612 4.492269 5.440319 5.440801 6.792978 6.793353 7.467149 1.099400 4.370768 5.736898 5.176589 5.177451 5.737372 7.546322 6.820922 6.821300 7.546902 8.451618 7.776208 1.813185 1.813189 0.000000 C7H14N2O 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 0 0 128.08769999999998 AuxInfo=1/0/N:10,9,7,8,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:8.2,10.1/rA:24O1NN2CCCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s5;s6;s7s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.0471632 0.7138261 0.6702631 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= 3916 NPrTT= 19558 LenC2= 3766 LenP2D= 13303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.86D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -458.899028273954 -458.973550893665 -0.074522619711 -458.804072223259 0.169478670406 -458.660976191365 0.143096031894 -459.198044064625 -0.537067873260 -459.201115162422 -0.003071097797 -459.204304586930 -0.003189424508 -459.204358687653 -0.000054100723 -459.204364470890 -0.000005783237 -459.204271934360 0.000092536530 -459.204271935789 -0.000000001429 -459.204271293034 0.000000642754 -459.204272220508 -0.000000927474 -459.204272248453 -0.000000027945 -459.204272248679 -0.000000000226 -459.204272248728 -0.000000000049 -459.204272248733 -0.000000000005 -459.204272249 17 4.569373747824e+02 -2.189863451796e+03 7.137273906146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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=35170904. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.72D+02 8.36D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 5.43D+01 2.46D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.42D-01 5.25D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 5.05D-05 1.22D-03. 36 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 3.17D-09 6.79D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 1.43D-13 4.63D-08. 2 vectors produced by pass 6 Test12= 4.63D-15 1.33D-09 XBig12= 1.15D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.195 0.001 77.863 5.489 0.006 83.611 168.183 0.009 117.600 30.153 0.043 208.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.600S 2018-04-21T14:43:09.000+02:00 -18.76130 -14.14598 -14.03110 -9.94679 -9.91627 -9.89951 -9.89950 -9.89819 -9.89818 -9.89470 -1.03539 -0.86172 -0.77270 -0.71435 -0.67633 -0.65706 -0.57926 -0.55670 -0.50967 -0.49655 -0.45203 -0.44002 -0.43057 -0.41456 -0.39424 -0.39299 -0.37473 -0.36405 -0.35026 -0.34049 -0.32390 -0.31258 -0.30606 -0.28476 -0.27898 -0.26776 -0.24117 -0.21530 -0.20881 -0.08104 0.07136 0.09372 0.09840 0.09905 0.10261 0.11484 0.12112 0.12716 0.13207 0.14432 0.16551 0.17340 0.18021 0.18066 0.18317 0.18917 0.18978 0.19794 0.20698 0.21007 0.22207 0.22675 0.23296 0.25248 0.27102 0.27969 0.28645 0.30708 0.30735 0.30832 0.31600 0.34489 0.36198 0.36394 0.36861 0.39179 0.42500 0.43522 0.46150 0.46474 0.46971 0.47532 0.50334 0.52727 0.58473 0.60641 0.60843 0.64685 0.70814 0.72127 0.72724 0.73827 0.78770 0.83053 0.85793 0.87052 0.91458 0.95276 0.95795 0.98723 1.00465 1.03195 1.05918 1.06958 1.09792 1.10837 1.11030 1.15152 1.17417 1.17507 1.20860 1.22606 1.26478 1.37065 1.39731 1.42078 1.46781 1.73074 22.45310 22.54526 22.58369 22.59175 22.65808 22.66465 22.66900 31.32507 31.48929 41.54957 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 23 24 O N N C C C C C C C H H H H H H H H H H H H H H -0.312588 0.034147 -0.072014 -0.024696 -0.429938 -0.429937 -0.387497 -0.387485 -0.394945 -0.662042 0.251714 0.229217 0.213978 0.213984 0.229185 0.206802 0.196358 0.196358 0.206800 0.204117 0.197269 0.245768 0.245767 0.229677 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.312588 0.034147 -0.072014 0.227017 0.013257 0.013232 0.015663 0.015673 0.006442 0.059170 0.00000 5.39144893e-01 -1.19961739e-04 -4.18260839e-01 1.18195099e+02 1.09830918e-03 7.78630016e+01 5.48869974e+00 5.60261733e-03 8.36106227e+01 -15.6970 -0.0008 0.0002 0.0003 16.8124 20.3142 43.8699 100.6320 131.6737 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 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|A|A|A|A|A|A 43.4134 100.5751 131.6630 166.9290 223.4884 239.2748 289.6849 306.6350 320.9335 367.8709 428.2296 483.9019 505.5511 662.2374 711.2940 788.2281 794.3224 839.2559 872.0689 884.9874 896.2461 925.0471 978.8676 1002.6024 1044.2147 1048.6290 1054.6963 1078.7376 1111.3029 1135.5141 1149.3001 1191.7446 1204.1867 1243.1264 1255.6082 1261.6894 1282.3922 1309.4544 1331.5967 1336.7467 1339.2877 1342.0605 1355.2144 1382.6165 1430.4161 1445.9679 1456.2863 1464.0940 1465.3196 1466.1457 1472.8938 1483.1744 2961.2837 2971.8742 2972.2218 2974.7399 2993.0778 2995.6443 3033.8055 3035.0154 3035.3478 3038.2003 3045.6502 3058.1816 3071.1982 3126.9585 4.3617 3.0275 3.0905 1.0995 1.7974 2.7047 5.5688 3.6809 2.3866 2.4022 3.1740 2.7893 1.6869 8.6934 3.2082 1.4292 2.5229 2.5718 2.1125 2.2418 1.5311 1.8246 4.2244 2.7032 1.3832 1.8260 1.1291 1.3561 2.4265 1.6853 2.3423 1.5095 2.9031 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