Gaussian 09 GINC-KIMIK2024 CBGUSER 000019856 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.14659999999992 0 1 AuxInfo=1/0/N:15,12,14,13,11,10,17,9,8,16,7,5,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.2,15.2,16.2/rA:29ONN2N2NN2N1C3C3C3C3CC3C3CC3C2HHHHHHHHHHHH/rB:;s2;s3;;;;s1;s2s8;s8;s9;s1;s10;s11s13;s12;s4s5s6;s6s7;s10;s11;s12;s12;s13;s14;s2;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28368.inp" -scrdir="/scratch/" chk=000019856.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019856 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R25 R26 R27 R28 R29 1 1 2 2 2 3 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 15 8 12 3 9 24 4 16 16 28 29 16 17 17 9 10 11 13 18 14 19 15 20 21 14 22 23 25 26 27 1.363 1.4259 1.3371 1.412 1.0126 1.2461 1.3867 1.3839 1.0145 1.014 1.3048 1.341 1.1604 1.3949 1.3948 1.3948 1.3949 1.0866 1.3949 1.0866 1.5138 1.0972 1.0954 1.395 1.086 1.0862 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 9 2 3 16 16 28 16 1 1 9 2 2 8 8 8 13 9 9 14 1 1 1 15 15 20 10 10 14 11 11 13 12 12 12 25 25 26 4 4 5 1 2 2 2 3 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 12 9 24 24 4 16 28 29 29 17 9 10 10 8 11 11 13 18 18 14 19 19 15 20 21 20 21 21 14 22 22 13 23 23 25 26 27 26 27 27 5 6 6 117.0053 120.8906 120.0209 119.0884 106.4638 112.8259 120.6964 122.2775 117.026 119.304 120.9069 119.0927 120.0004 120.6078 119.3899 120.0023 120.0015 120.88 119.1163 120.0007 122.0718 117.9274 109.0126 111.0183 108.9749 109.1657 109.829 108.8285 119.9961 120.0131 119.9907 119.999 120.0348 119.9663 110.9685 110.6332 110.5822 108.8236 108.8378 106.8809 121.6055 112.8105 125.5828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 6 6 17 17 7 7 29 29 -1 -2 180.4775 estimate D2E/DX2|estimate D2E/DX2 179.9953 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 12 12 8 8 8 9 24 3 3 24 24 2 3 3 28 28 29 29 17 17 1 1 10 10 1 1 9 9 2 2 8 8 8 8 18 18 9 9 19 19 1 1 1 20 20 20 21 21 21 10 10 22 22 1 1 1 1 1 2 2 2 2 2 2 3 4 4 5 5 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 8 8 12 12 12 3 3 9 9 9 9 4 16 16 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 9 10 15 20 21 4 4 8 11 8 11 16 5 6 4 6 4 6 4 5 2 11 2 11 13 18 13 18 14 19 14 19 14 22 14 22 13 23 13 23 25 26 27 25 26 27 25 26 27 11 23 11 23 119.9913 -59.9946 -150.6065 -30.3156 89.5336 179.9959 -0.0725 179.7891 -0.2361 -0.1432 179.8316 179.9663 0.3643 -179.9972 -0.1646 -179.7548 179.7603 0.1701 -179.8514 -0.2299 -0.0157 -179.9904 179.97 -0.0047 179.9914 -0.5571 0.0054 179.4569 -179.9713 0.0161 0.0038 179.9911 -0.0052 179.8845 -179.4664 0.4232 -0.0036 -179.9824 -179.9915 0.0297 -179.3819 -58.4831 59.7357 59.193 -179.9082 -61.6895 -60.0516 60.8472 179.0659 0.0043 179.9831 -179.8854 0.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6880 LenP2D= 22466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.81D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00434 0.01431 0.01537 0.01749 0.01870 0.01904 0.01907 0.01968 0.02137 0.02148 0.02151 0.02156 0.02157 0.02157 0.02158 0.02163 0.02215 0.02417 0.02961 0.04599 0.05458 0.05588 0.05687 0.05801 0.06694 0.09514 0.11224 0.13686 0.14816 0.15738 0.15995 0.16000 0.16005 0.16011 0.16021 0.16039 0.16073 0.16499 0.21434 0.21968 0.22180 0.22227 0.22893 0.23816 0.24879 0.25042 0.25641 0.25812 0.29240 0.31035 0.33412 0.34110 0.34190 0.34225 0.34422 0.34826 0.35218 0.35252 0.35307 0.35355 0.36959 0.40009 0.41979 0.42713 0.43270 0.45210 0.45328 0.45534 0.45729 0.46457 0.46917 0.47597 0.48694 0.50864 0.54261 0.58440 0.60149 0.67470 0.86061 1.25712 RFO step: Lambda=-4.61522909D-07. 1 2 3 0.00101612 0.00000108 0.00000000 0.00000035 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.64990 2.79840 2.54367 2.66272 1.95399 2.50643 2.68657 2.59863 1.92587 1.92502 2.52010 2.52342 2.28503 2.70141 2.66508 2.67010 2.67331 2.06637 2.66635 2.06513 2.88210 2.09470 2.09466 2.67102 2.06876 2.06819 2.08791 2.08461 2.08460 2.06636 2.14108 2.07327 2.06884 1.94139 1.95441 2.06913 2.10150 2.11256 2.12939 1.99464 2.19365 2.09490 2.02928 2.15987 2.09403 2.08696 2.10470 2.09153 2.08936 2.07993 2.11390 1.86713 1.89971 1.89945 1.94742 1.94719 1.90167 2.10192 2.08426 2.09701 2.09921 2.08757 2.09641 1.91607 1.93484 1.93553 1.89108 1.89102 1.89415 2.09557 2.00239 2.18523 3.24802 3.14124 -3.13769 0.00331 3.13812 -1.03846 1.03193 3.14135 -0.00149 3.13926 -0.00176 -0.00110 3.14107 -3.14057 -0.00086 -3.14125 0.00058 3.14084 -3.14083 -0.00057 3.14038 0.00006 0.00000 3.14104 -3.14103 0.00001 -3.14091 0.00085 0.00006 -3.14137 3.14096 -0.00053 -0.00004 -3.14153 -0.00010 3.14157 3.14133 -0.00019 0.00000 3.14154 3.14149 -0.00015 -3.13960 -1.05086 1.05449 1.06763 -3.12682 -1.02147 -1.06409 1.02465 3.13000 0.00007 -3.14148 3.14159 0.00005 -0.00005 0.00004 -0.00007 0.00003 -0.00003 0.00003 0.00007 0.00001 -0.00002 0.00001 -0.00008 0.00006 -0.00040 -0.00004 -0.00001 0.00002 0.00006 -0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00011 0.00021 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00005 0.00001 0.00004 -0.00005 0.00004 0.00000 -0.00002 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00005 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00007 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00013 0.00002 -0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00008 -0.00002 0.00007 0.00000 -0.00001 -0.00009 0.00005 -0.00002 0.00001 -0.00008 -0.00004 -0.00006 0.00002 0.00003 -0.00006 0.00003 0.00001 0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00012 -0.00003 -0.00001 0.00004 -0.00008 0.00022 0.00011 0.00004 -0.00015 0.00003 0.00019 -0.00004 -0.00015 -0.00004 -0.00008 0.00012 0.00008 0.00006 -0.00014 0.00000 0.00010 -0.00010 0.00004 0.00002 -0.00010 -0.00001 0.00004 0.00001 0.00001 -0.00007 0.00006 -0.00005 0.00000 0.00005 0.00007 -0.00009 0.00008 -0.00005 0.00007 -0.00008 0.00008 0.00006 -0.00013 0.00088 0.00034 -0.00127 -0.00109 0.00077 0.00079 0.00076 0.00056 0.00029 -0.00012 -0.00016 0.00014 0.00011 -0.00131 0.00037 -0.00041 -0.00049 0.00037 -0.00054 0.00032 0.00058 -0.00024 0.00017 0.00021 0.00000 0.00004 -0.00022 -0.00036 -0.00003 -0.00017 0.00001 0.00008 -0.00002 0.00004 0.00001 0.00000 0.00014 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00154 0.00147 0.00137 0.00150 0.00143 0.00133 0.00147 0.00140 0.00129 0.00001 0.00001 0.00002 0.00002 0.00015 -0.00002 -0.00008 -0.00002 -0.00008 0.00003 0.00019 -0.00003 -0.00001 0.00000 -0.00001 0.00014 -0.00021 -0.00010 -0.00008 0.00010 0.00007 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00005 -0.00003 -0.00009 -0.00003 0.00001 0.00002 -0.00019 0.00032 -0.00005 -0.00002 0.00006 -0.00004 -0.00016 0.00000 0.00016 0.00012 -0.00002 -0.00011 -0.00009 0.00018 -0.00009 0.00005 0.00007 -0.00012 0.00006 -0.00001 0.00009 -0.00025 0.00001 0.00011 0.00004 0.00005 -0.00010 -0.00005 0.00011 -0.00006 0.00020 0.00021 -0.00030 0.00001 -0.00010 -0.00002 0.00002 -0.00001 -0.00001 -0.00021 0.00017 0.00143 0.00138 -0.00069 -0.00096 -0.00078 0.00029 0.00048 0.00037 0.00035 0.00018 0.00015 -0.00043 0.00014 -0.00002 0.00015 0.00033 -0.00018 0.00001 0.00015 -0.00002 -0.00002 0.00000 0.00001 0.00004 0.00001 -0.00008 -0.00003 -0.00012 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00009 0.00013 -0.00002 0.00002 -0.00002 0.00002 -0.00227 -0.00200 -0.00208 -0.00216 -0.00189 -0.00197 -0.00212 -0.00185 -0.00193 0.00003 -0.00001 -0.00001 -0.00005 -0.00009 0.00005 -0.00010 0.00005 -0.00008 0.00002 0.00009 0.00002 -0.00003 0.00001 -0.00008 0.00010 -0.00027 -0.00009 -0.00005 0.00003 0.00010 -0.00003 0.00006 -0.00002 0.00001 -0.00005 -0.00005 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00003 -0.00006 0.00000 0.00006 -0.00027 0.00054 0.00006 0.00002 -0.00009 -0.00001 0.00003 -0.00004 0.00001 0.00008 -0.00009 0.00001 -0.00002 0.00025 -0.00023 0.00004 0.00017 -0.00021 0.00010 0.00001 -0.00001 -0.00026 0.00005 0.00011 0.00005 -0.00002 -0.00003 -0.00010 0.00010 -0.00001 0.00027 0.00013 -0.00023 -0.00004 -0.00004 -0.00010 0.00009 0.00005 -0.00014 0.00067 0.00051 0.00015 0.00029 0.00008 -0.00017 -0.00003 0.00085 0.00078 0.00025 0.00018 0.00032 0.00026 -0.00174 0.00051 -0.00043 -0.00034 0.00070 -0.00072 0.00033 0.00074 -0.00026 0.00015 0.00021 0.00002 0.00008 -0.00021 -0.00044 -0.00006 -0.00029 0.00003 0.00009 -0.00004 0.00003 0.00000 0.00003 0.00023 0.00026 -0.00002 0.00002 -0.00009 -0.00005 -0.00073 -0.00053 -0.00072 -0.00066 -0.00045 -0.00064 -0.00065 -0.00045 -0.00064 0.00004 0.00000 0.00001 -0.00003 2.64981 2.79845 2.54358 2.66277 1.95391 2.50645 2.68666 2.59865 1.92584 1.92503 2.52002 2.52352 2.28476 2.70132 2.66503 2.67013 2.67341 2.06633 2.66641 2.06512 2.88211 2.09465 2.09461 2.67100 2.06878 2.06817 2.08794 2.08460 2.08457 2.06638 2.14102 2.07326 2.06890 1.94112 1.95495 2.06919 2.10152 2.11247 2.12938 1.99467 2.19361 2.09491 2.02936 2.15978 2.09404 2.08694 2.10494 2.09130 2.08941 2.08010 2.11368 1.86723 1.89972 1.89944 1.94716 1.94724 1.90178 2.10197 2.08424 2.09698 2.09911 2.08767 2.09641 1.91634 1.93496 1.93530 1.89104 1.89098 1.89406 2.09566 2.00244 2.18509 3.24870 3.14175 -3.13754 0.00360 3.13820 -1.03863 1.03190 -3.14099 -0.00071 3.13951 -0.00157 -0.00077 3.14133 3.14087 -0.00035 3.14150 0.00024 3.14154 -3.14154 -0.00024 3.14112 -0.00020 0.00015 3.14125 -3.14102 0.00008 -3.14112 0.00041 0.00000 3.14153 3.14099 -0.00044 -0.00007 -3.14150 -0.00009 -3.14159 3.14156 0.00007 -0.00002 3.14156 3.14141 -0.00020 -3.14033 -1.05139 1.05377 1.06697 -3.12727 -1.02211 -1.06475 1.02420 3.12936 0.00010 -3.14148 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000050 0.004170 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.773659e-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 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 12 13 13 14 15 15 15 8 12 3 9 24 4 16 16 28 29 16 17 17 9 10 11 13 18 14 19 15 20 21 14 22 23 25 26 27 1.4023 1.4808 1.3461 1.409 1.034 1.3263 1.4217 1.3751 1.0191 1.0187 1.3336 1.3353 1.2092 1.4295 1.4103 1.413 1.4147 1.0935 1.411 1.0928 1.5251 1.1085 1.1084 1.4134 1.0947 1.0944 1.1049 1.1031 1.1031 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 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 8 3 3 9 2 3 16 16 28 16 1 1 9 2 2 8 8 8 13 9 9 14 1 1 1 15 15 20 10 10 14 11 11 13 12 12 12 25 25 26 4 4 5 1 2 2 2 3 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 12 9 24 24 4 16 28 29 29 17 9 10 10 8 11 11 13 18 18 14 19 19 15 20 21 20 21 21 14 22 22 13 23 23 25 26 27 26 27 27 5 6 6 118.3936 122.6748 118.7894 118.5358 111.2334 111.9793 118.5522 120.407 121.0408 122.0049 114.2844 125.6868 120.0289 116.2693 123.7516 119.9791 119.5738 120.5903 119.8359 119.7116 119.1711 121.1173 106.9789 108.8454 108.8303 111.579 111.5657 108.9576 120.431 119.4193 120.1498 120.2756 119.6087 120.1157 109.7828 110.8579 110.8976 108.351 108.3473 108.5268 120.0671 114.7285 125.2043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A44 6 17 7 29 -1 186.0981 -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 12 12 8 8 8 9 24 3 3 24 24 2 3 3 28 28 29 29 17 17 1 1 10 10 1 1 9 9 2 2 8 8 8 8 18 18 9 9 19 19 1 1 1 20 20 20 21 21 21 10 10 22 1 1 1 1 1 2 2 2 2 2 2 3 4 4 5 5 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 8 8 12 12 12 3 3 9 9 9 9 4 16 16 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 9 10 15 20 21 4 4 8 11 8 11 16 5 6 4 6 4 6 4 5 2 11 2 11 13 18 13 18 14 19 14 19 14 22 14 22 13 23 13 23 25 26 27 25 26 27 25 26 27 11 23 11 -179.7766 0.1895 179.8008 -59.4995 59.1254 -180.0141 -0.0853 179.8663 -0.1008 -0.0627 179.9702 180.0584 -0.0493 180.0195 0.0333 179.9569 -179.9561 -0.0325 179.9306 0.0034 0.0002 179.9685 -179.968 0.0004 -179.9609 0.0487 0.0033 180.0129 179.9638 -0.0306 -0.002 -179.9964 -0.0055 -180.0016 179.985 -0.0111 -0.0001 179.9971 179.9942 -0.0086 -179.8858 -60.2098 60.4177 61.1705 -179.1535 -58.526 -60.968 58.708 179.3355 0.0038 -179.9933 -180.0001 -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 = -0.0001|-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 = 0.0|-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 0 0 0 0 0 220.14659999999992 AuxInfo=1/0/N:15,12,14,13,11,10,17,9,8,16,7,5,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.2,15.2,16.2/rA:29ONN2N2NN2N1C3C3C3C3CC3C3CC3C2HHHHHHHHHHHH/rB:;s2;s3;;;;s1;s2s8;s8;s9;s1;s10;s11s13;s12;s4s5s6;s6s7;s10;s11;s12;s12;s13;s14;s2;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.814243 0.000000 4.151258 1.337078 0.000000 4.668424 2.070031 1.246127 0.000000 6.740102 3.928279 2.595567 2.418587 0.000000 6.783375 4.310389 3.342727 2.242410 2.391444 0.000000 9.258355 6.673305 5.532777 4.625198 3.504148 2.501435 0.000000 1.362956 2.438225 3.660777 4.502814 6.214137 6.735317 9.111076 0.000000 2.399246 1.411967 2.391639 3.409576 4.871608 5.644318 7.919342 1.394879 0.000000 2.377353 3.711421 4.807484 5.775945 7.251218 8.018345 10.331121 1.394805 2.415942 0.000000 3.667327 2.423253 2.783762 4.007664 4.776450 6.105867 8.132698 2.415974 1.394814 2.789746 0.000000 1.425899 3.856085 5.151213 5.581513 7.690278 7.601745 10.074706 2.378186 3.464439 2.963013 4.633874 0.000000 3.653112 4.201654 5.014195 6.148082 7.187713 8.349783 10.495663 2.415983 2.789740 1.394911 2.416045 4.272052 0.000000 4.152588 3.701641 4.178529 5.398880 6.064578 7.497425 9.479526 2.789746 2.415934 2.416058 1.394856 4.959553 1.394967 0.000000 2.393956 4.364116 5.566481 5.666729 7.959260 7.410341 9.870985 3.604504 4.432143 4.423140 5.732998 1.513762 5.726123 6.280125 0.000000 6.042321 3.351744 2.194660 1.386717 1.383887 1.304792 3.343139 5.782523 4.576554 6.988037 4.883374 6.944262 7.192811 6.264397 7.000452 0.000000 8.107468 5.560479 4.474041 3.497859 2.766760 1.341037 1.160420 7.997861 6.842248 9.244084 7.152230 8.925121 9.475919 8.523030 8.727072 2.283350 0.000000 2.627970 4.598369 5.778215 6.665733 8.274924 8.899094 11.266754 2.163806 3.406517 1.086640 3.876268 2.855580 2.145147 3.394762 4.330779 7.931041 10.158789 0.000000 4.569615 2.682631 2.484009 3.717803 3.956027 5.601139 7.415627 3.414202 2.176205 3.875876 1.086640 5.552317 3.386370 2.132177 6.525102 4.316147 6.514073 4.962212 0.000000 2.087870 3.889994 5.080400 5.597172 7.533134 7.618201 10.024603 2.514279 3.409336 2.965416 4.404321 1.097170 4.070457 4.676618 2.141443 6.894263 8.901033 2.997011 5.282221 0.000000 2.061236 4.761874 6.081359 6.578057 8.654706 8.631301 11.112571 2.879520 4.170226 3.007732 5.219664 1.095358 4.347516 5.291542 2.148533 7.949088 9.959802 2.501878 6.221821 1.783063 0.000000 4.528782 5.287692 6.075521 7.224763 8.169727 9.416288 11.525458 3.400241 3.875784 2.154252 3.400159 4.989746 1.086045 2.154065 6.490120 8.242093 10.522924 2.466915 4.277436 4.765670 4.868565 0.000000 5.238808 4.575578 4.822379 6.067834 6.346811 8.040751 9.836180 3.875980 3.400524 3.400199 2.154590 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80215 -14.11285 -14.08634 -14.04770 -14.04085 -14.01815 -13.98849 -10.03012 -9.98224 -9.97250 -9.96673 -9.94599 -9.92370 -9.92273 -9.92110 -9.92072 -9.90046 -1.06656 -1.01013 -0.93735 -0.88457 -0.84352 -0.81852 -0.80467 -0.73677 -0.72386 -0.69061 -0.66861 -0.61881 -0.59648 -0.57714 -0.55737 -0.54221 -0.53449 -0.51240 -0.48692 -0.47178 -0.45898 -0.45246 -0.44221 -0.43503 -0.41418 -0.40178 -0.38744 -0.37588 -0.36636 -0.36102 -0.34887 -0.34016 -0.33817 -0.33122 -0.31712 -0.30722 -0.28563 -0.28498 -0.26439 -0.23626 -0.23493 -0.22881 -0.22606 -0.20735 -0.12180 -0.05505 -0.03747 -0.01280 0.03206 0.03711 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3.765378 4.230754 5.127355 6.342664 7.304254 8.601583 10.828414 2.441214 2.823890 1.414656 2.449404 4.346682 0.000000 4.223829 3.758671 4.328623 5.631978 6.204956 7.768740 9.836914 2.826621 2.442032 2.454506 1.410972 5.170289 1.413442 0.000000 2.416202 4.728270 5.965017 6.126172 8.437170 8.038450 10.559556 3.737911 4.781048 4.426492 6.105827 1.525143 5.830741 6.542056 0.000000 5.935776 3.481931 2.278558 1.421673 1.375134 1.333581 3.480304 5.889118 4.693327 7.137412 5.080886 7.346966 7.386774 6.485898 7.534276 0.000000 8.074145 5.762728 4.610647 3.580889 2.834069 1.335338 1.209188 8.172177 7.020063 9.452848 7.389246 9.413065 9.719292 8.784958 9.368858 2.334345 0.000000 2.791786 4.589855 5.825308 6.782369 8.334145 9.100355 11.533883 2.180411 3.455674 1.093474 3.934749 2.628380 2.176269 3.442448 4.145668 8.062983 10.352223 0.000000 4.545485 2.737119 2.627236 3.936516 4.055789 5.831972 7.733120 3.447055 2.167016 3.934053 1.092822 5.884068 3.446232 2.186053 6.946000 4.507275 6.733889 5.027508 0.000000 2.117086 4.609927 5.936096 6.506658 8.520775 8.684084 11.207636 2.754489 4.079435 2.873794 5.125285 1.108466 4.228779 5.181350 2.190499 7.902285 10.002776 2.383218 6.117549 0.000000 2.116879 4.606242 5.931093 6.502620 8.514760 8.680049 11.202670 2.751604 4.075289 2.870851 5.120158 1.108448 4.224519 5.176176 2.190319 7.897585 9.998102 2.382690 6.112125 1.804348 0.000000 4.665841 5.325270 6.205296 7.432743 8.312594 9.681981 11.878988 3.430338 3.918632 2.172816 3.441176 5.006052 1.094742 2.179595 6.527215 8.453904 10.782923 2.496417 4.353236 4.759465 4.755592 0.000000 5.317832 4.653288 5.007923 6.333845 6.534583 8.336990 10.231758 3.921058 3.432204 3.445461 2.171305 6.244358 2.178980 1.094440 7.632001 7.018038 9.248723 4.344699 2.516519 6.211646 6.206176 2.512422 0.000000 2.196858 1.034007 2.054657 2.347707 4.527512 4.565358 7.085466 2.563054 2.108696 3.970397 3.400770 3.584852 4.774316 4.550663 3.925424 3.762123 5.877877 4.664884 3.760224 4.195381 4.193264 5.847779 5.521624 0.000000 3.386418 5.810269 7.062470 7.227076 9.541991 9.105489 11.615386 4.605087 5.764473 5.060161 7.037483 2.165057 6.473306 7.335222 1.104876 8.632106 10.431545 4.560945 7.929999 2.535956 2.534441 7.039531 8.408906 5.027880 0.000000 2.672449 4.636108 5.784055 5.818400 8.157878 7.615758 10.105345 4.007959 4.874871 4.845551 6.229979 2.177390 6.204571 6.791619 1.103131 7.193129 8.930380 4.689359 6.989753 3.107795 2.535477 6.963958 7.877645 3.768950 1.790281 0.000000 2.674760 4.642769 5.792295 5.826136 8.167328 7.623514 10.113953 4.011893 4.880855 4.848515 6.236560 2.177883 6.208828 6.797448 1.103123 7.201499 8.938744 4.690165 6.997090 2.535148 3.108024 6.967598 7.883824 3.774456 1.790234 1.790840 0.000000 6.146117 3.525738 2.236189 2.596243 1.019127 3.295755 4.717380 5.618800 4.211206 6.593324 3.997875 7.626953 6.446808 5.281236 8.201136 2.066222 3.848411 7.642112 3.105128 8.057468 8.050926 7.422204 5.548818 4.286566 9.297962 7.993128 8.002818 0.000000 7.586213 4.971674 3.625865 3.350108 1.018677 2.667894 3.159748 7.237566 5.870098 8.298553 5.767025 9.052452 8.214098 7.054191 9.427808 2.084878 2.582481 9.324431 4.874471 9.534419 9.528094 9.195685 7.285602 5.530888 10.532522 9.126167 9.135945 1.773971 0.000000 0.8193207 0.1854795 0.1515367 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 6790 LenP2D= 22096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.36D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -790.541808054135 -790.504757418901 0.037050635233 -790.325173221370 0.179584197532 -790.561602728636 -0.236429507266 -790.817818005527 -0.256215276891 -790.848326419331 -0.030508413804 -790.869211595931 -0.020885176600 -790.871121112169 -0.001909516238 -790.871692251571 -0.000571139402 -790.871803373804 -0.000111122233 -790.871817698795 -0.000014324991 -790.871637390226 0.000180308568 -790.871634577001 0.000002813226 -790.871638064346 -0.000003487346 -790.871638072875 -0.000000008529 -790.871638135901 -0.000000063026 -790.871638142311 -0.000000006410 -790.871638143043 -0.000000000733 -790.871638143209 -0.000000000166 -790.871638143234 -0.000000000025 -790.871638143238 -0.000000000004 -790.871638143 21 7.885140249120e+02 -4.035675265264e+03 1.360318827486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61751543e+00 1.08317530e+00 6.95238175e-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 25 26 27 28 29 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.031964782 -0.016182611 -0.022445981 -0.046111108 0.022681457 0.003062273 -0.061900590 0.033181629 0.003651729 0.066456177 -0.045553120 -0.005985267 -0.004994092 -0.000855324 -0.000443509 0.031881633 -0.019022624 -0.002515212 0.096438923 0.021127306 0.008116736 -0.018195686 0.011011980 0.000990925 0.026993917 -0.001868935 -0.000757018 -0.009270005 0.007383454 0.001456167 0.000019001 0.020550360 0.002733627 -0.015220240 -0.019738979 0.015320908 -0.012970285 0.004666030 0.000466954 0.003197779 0.008202058 0.001880048 0.004768834 -0.002525568 -0.005450702 0.006501602 0.020146646 0.004843370 -0.092571096 -0.020344807 -0.007823479 -0.003023212 -0.005443122 -0.001353265 0.005728523 -0.003095999 -0.000402913 -0.000774854 0.006029900 0.005821534 -0.009321597 -0.000134630 0.000047862 -0.005569209 0.002782473 0.000094810 0.000838479 0.005630725 0.001164587 0.004095064 -0.015608354 -0.003752144 -0.003583589 -0.003883076 0.004184646 -0.001623195 -0.003298577 -0.005163206 0.005665278 -0.000241587 0.003555797 -0.006071906 -0.001667821 -0.000722105 0.006650670 -0.003928886 -0.000577172 0.096438923 0.021552728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -790.906787748493 -790.906808263211 -0.000020514718 -790.906806325571 0.000001937640 -790.906808567509 -0.000002241938 -790.906808636571 -0.000000069061 -790.906808664948 -0.000000028377 -790.906808666581 -0.000000001633 -790.906808666691 -0.000000000111 -790.906808666738 -0.000000000046 -790.906808666734 0.000000000004 -790.906808667 10 7.872207965107e+02 -3.986841845952e+03 1.336729917454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822287 -14.108321 -14.095732 -14.048625 -14.038592 -14.017752 -13.987015 -10.031470 -9.994871 -9.982328 -9.979715 -9.946405 -9.933300 -9.932411 -9.930643 -9.927176 -9.912999 -1.023613 -0.997516 -0.926426 -0.869752 -0.834018 -0.799146 -0.793834 -0.737455 -0.719317 -0.692667 -0.662807 -0.617970 -0.594666 -0.575081 -0.552940 -0.535373 -0.529627 -0.512559 -0.491385 -0.470301 -0.455468 -0.439737 -0.435475 -0.433477 -0.417853 -0.393487 -0.382071 -0.370031 -0.368504 -0.363244 -0.355790 -0.342224 -0.337769 -0.322026 -0.312272 -0.309342 -0.301874 -0.280929 -0.279424 -0.237283 -0.230969 -0.220954 -0.216312 -0.202368 -0.126263 -0.054002 -0.044503 -0.019867 0.015223 0.019734 0.052212 0.061272 0.070680 0.077492 0.079722 0.084719 0.085752 0.100777 0.109237 0.116702 0.129833 0.136118 0.142039 0.145215 0.154582 0.159066 0.165574 0.167348 0.175998 0.186717 0.192610 0.215307 0.226255 0.236505 0.237217 0.250482 0.256187 0.257514 0.270259 0.272821 0.281263 0.285982 0.297884 0.305855 0.309849 0.318299 0.322363 0.334374 0.340130 0.346298 0.349468 0.361481 0.371482 0.373334 0.374038 0.385929 0.396828 0.399962 0.409522 0.424123 0.439834 0.447111 0.449009 0.454996 0.461143 0.475592 0.479844 0.497512 0.499789 0.526759 0.544825 0.555995 0.570835 0.588528 0.591094 0.592021 0.614161 0.618100 0.624478 0.628882 0.659662 0.689342 0.700351 0.701830 0.752918 0.762046 0.791798 0.810630 0.818939 0.844349 0.854938 0.889391 0.896928 0.911227 0.940483 0.952677 0.957779 0.979912 0.990959 1.010982 1.046670 1.048718 1.059624 1.062471 1.064890 1.126670 1.131063 1.154747 1.211914 1.240509 1.262102 1.267780 1.327983 1.347091 1.362979 1.402144 1.438263 1.467076 1.509053 1.770628 22.239073 22.354082 22.476073 22.484570 22.517037 22.558508 22.605815 22.636617 22.645572 22.747972 31.341300 31.435454 31.489577 31.497958 31.513458 31.522899 41.535185 29.116225 22.047056 22.043229 22.045476 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85941 0.93867 0.91236 1.13678 0.98944 1.31104 0.34912 0.20201 0.47911 1.15918 0.83097 0.83623 0.74788 0.93121 1.01525 1.14515 0.07570 0.22209 0.41659 1.16000 0.83002 0.90850 0.84663 0.85094 1.12938 0.84001 -0.01409 0.20622 0.27475 1.15995 0.83004 0.90699 0.82197 0.86760 1.08753 0.89799 0.00996 0.23817 0.29408 1.15905 0.83138 0.82378 0.71851 1.01183 0.95617 1.19034 0.24061 0.17121 0.52575 1.15957 0.83057 0.88028 0.66873 0.90252 1.10724 0.97514 -0.12579 0.30754 0.31202 1.16043 0.82967 0.94797 0.76105 1.01117 0.87160 0.82141 0.17761 0.25884 0.24524 1.17440 0.81398 0.77214 0.29476 0.95598 0.75834 0.83424 -0.01621 -0.03659 0.20760 1.17429 0.81405 0.76143 0.31473 0.82922 0.92630 0.84951 -0.04273 -0.10730 0.20807 1.17431 0.81417 0.74818 0.52397 0.91686 0.92445 0.79889 0.10702 0.02902 0.27832 1.17434 0.81412 0.75149 0.53245 0.95123 0.89786 0.77830 0.11498 0.07792 0.24008 1.17444 0.81419 0.74911 0.61143 0.77233 0.83325 0.96949 0.09107 0.04900 0.17647 1.17441 0.81414 0.75389 0.54331 0.93816 0.90837 0.75720 0.09486 0.01885 0.24085 1.17439 0.81417 0.75302 0.53233 0.90337 0.94193 0.76635 -0.05274 0.13723 0.24538 1.17421 0.81434 0.72488 0.69446 0.92311 0.85912 0.94053 0.20120 0.11794 0.23137 1.17446 0.81449 0.79343 0.22010 0.88619 0.84431 0.79419 0.00749 0.14396 0.18156 1.17448 0.81421 0.77969 0.30108 0.92923 0.81625 0.82078 0.12899 0.24337 0.21834 0.51528 0.23340 0.51259 0.23229 0.51426 0.26849 0.51426 0.26849 0.51483 0.25211 0.51470 0.25119 0.47291 0.16495 0.50657 0.27706 0.50784 0.25623 0.50786 0.25618 0.48216 0.16672 0.48454 0.15442 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 25 26 27 28 29 O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.310230 -0.380250 -0.032351 -0.114265 -0.628633 -0.017805 -0.084974 0.241364 0.272420 -0.315191 -0.332768 -0.240803 -0.244038 -0.215427 -0.681155 0.139824 -0.226416 0.251324 0.255127 0.217252 0.217245 0.233060 0.234111 0.362137 0.216378 0.235931 0.235966 0.351119 0.361048 0.00000 -4.59595057e+00 8.55776312e-01 8.79475150e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.6817 2.1752 0.2235 11.8846 -137.9370 -83.3869 -102.5539 20.4453 -0.8263 -0.7828 -29.9778 24.5724 5.4054 20.4453 -0.8263 -0.7828 -547.6750 17.1562 -31.2757 -31.8330 29.0091 -0.9092 5.3823 -7.9499 -8.6824 2.0902 -10044.2259 -1580.0303 -128.6053 126.1235 99.1967 -39.9776 17.3818 94.8603 22.3825 -1284.3907 -1249.9478 -334.0150 -0.9956 19.9616 -31.0113 0 -790.9068087 5.725E-9 8.088E-5 -22.2877326,18.268971,4.0187616,15.2006001,-0.6143507,-0.5820188 C01 [X(C10H12N6O1)] -4.5959506 0.8557763 0.0879475 @ -0.000009530 0.000089634 0.000017660 0.000108227 -0.000063991 -0.000052779 -0.000132697 0.000010513 0.000096580 -0.000043581 0.000042649 0.000071557 0.000015987 -0.000008769 0.000021438 -0.000088690 0.000020690 0.000003025 -0.000386901 -0.000106533 -0.000009765 0.000069375 -0.000003820 -0.000029399 -0.000095431 -0.000028209 -0.000025757 0.000031555 -0.000133461 0.000030320 0.000065611 -0.000062889 0.000012165 -0.000013951 0.000020651 0.000000061 0.000009124 0.000042550 -0.000004362 -0.000022909 0.000074268 -0.000003661 -0.000060286 -0.000001208 -0.000009332 0.000091506 -0.000109874 -0.000169703 0.000435406 0.000162702 0.000046638 -0.000013470 0.000044401 -0.000022043 -0.000028077 0.000029918 -0.000006018 0.000014313 -0.000039688 -0.000007311 0.000025319 -0.000000592 0.000008925 -0.000009927 0.000003440 0.000004162 -0.000011467 -0.000008943 -0.000000308 0.000006574 0.000035027 0.000007770 0.000013992 -0.000033556 0.000006340 0.000002956 -0.000016922 0.000011068 0.000005879 0.000018994 -0.000010545 0.000022108 0.000005759 0.000005085 -0.000001015 0.000017261 0.000008189 220.14659999999992 AuxInfo=1/0/N:15,12,14,13,11,10,17,9,8,16,7,5,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.2,15.2,16.2/rA:29ONN2N2NN2N1C3C3C3C3CC3C3CC3C2HHHHHHHHHHHH/rB:;s2;s3;;;;s1;s2s8;s8;s9;s1;s10;s11s13;s12;s4s5s6;s6s7;s10;s11;s12;s12;s13;s14;s2;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000019856 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H12N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.14659999999992 0 1 AuxInfo=1/0/N:15,12,14,13,11,10,17,9,8,16,7,5,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.2,15.2,16.2/rA:29ONN2N2NN2N1C3C3C3C3CC3C3CC3C2HHHHHHHHHHHH/rB:;s2;s3;;;;s1;s2s8;s8;s9;s1;s10;s11s13;s12;s4s5s6;s6s7;s10;s11;s12;s12;s13;s14;s2;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29020.inp" -scrdir="/scratch/" chk=000019856-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 000019856 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000455 0.000087 0.014101 0.003969 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.500763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1071.9842994060 194 456 194 61 61 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 29 29 29 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 0 0 0 0 0 220.14659999999992 AuxInfo=1/0/N:15,12,14,13,11,10,17,9,8,16,7,5,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.2,15.2,16.2/rA:29ONN2N2NN2N1C3C3C3C3CC3C3CC3C2HHHHHHHHHHHH/rB:;s2;s3;;;;s1;s2s8;s8;s9;s1;s10;s11s13;s12;s4s5s6;s6s7;s10;s11;s12;s12;s13;s14;s2;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.629900 0.000000 3.969821 1.346053 0.000000 4.534269 2.205501 1.326347 0.000000 6.568342 3.953051 2.607353 2.423037 0.000000 6.758091 4.525620 3.477064 2.320731 2.404962 0.000000 9.282065 6.944794 5.755198 4.778181 3.706758 2.540933 0.000000 1.402267 2.410799 3.673704 4.602438 6.231584 6.921382 9.355592 0.000000 2.378805 1.409049 2.417680 3.544157 4.878547 5.839496 8.172286 1.429523 0.000000 2.502518 3.712752 4.870680 5.917775 7.320758 8.236473 10.617569 1.410300 2.459736 0.000000 3.690102 2.488805 2.921072 4.231759 4.871682 6.358544 8.458411 2.461414 1.412955 2.841322 0.000000 1.480850 4.108672 5.444621 5.930818 8.035985 8.083077 10.621956 2.476726 3.748259 2.933372 4.934876 0.000000 3.765378 4.230755 5.127356 6.342664 7.304255 8.601584 10.828414 2.441215 2.823891 1.414657 2.449405 4.346683 0.000000 4.223828 3.758671 4.328622 5.631977 6.204955 7.768740 9.836914 2.826621 2.442032 2.454506 1.410972 5.170289 1.413442 0.000000 2.416202 4.728270 5.965016 6.126171 8.437170 8.038449 10.559556 3.737910 4.781047 4.426492 6.105827 1.525143 5.830741 6.542055 0.000000 5.935776 3.481930 2.278558 1.421673 1.375135 1.333581 3.480303 5.889118 4.693327 7.137413 5.080886 7.346967 7.386775 6.485898 7.534275 0.000000 8.074145 5.762727 4.610647 3.580890 2.834069 1.335339 1.209188 8.172177 7.020062 9.452849 7.389246 9.413065 9.719292 8.784957 9.368858 2.334345 0.000000 2.791786 4.589855 5.825308 6.782368 8.334145 9.100355 11.533883 2.180411 3.455674 1.093473 3.934749 2.628380 2.176269 3.442448 4.145667 8.062983 10.352223 0.000000 4.545485 2.737118 2.627236 3.936516 4.055789 5.831972 7.733119 3.447055 2.167016 3.934053 1.092822 5.884068 3.446233 2.186053 6.945999 4.507275 6.733889 5.027508 0.000000 2.117087 4.609928 5.936096 6.506657 8.520775 8.684084 11.207636 2.754488 4.079435 2.873794 5.125285 1.108467 4.228779 5.181349 2.190500 7.902286 10.002777 2.383217 6.117548 0.000000 2.116880 4.606243 5.931094 6.502620 8.514761 8.680049 11.202671 2.751604 4.075289 2.870851 5.120158 1.108448 4.224520 5.176176 2.190319 7.897586 9.998102 2.382689 6.112125 1.804348 0.000000 4.665841 5.325270 6.205296 7.432742 8.312595 9.681981 11.878988 3.430339 3.918633 2.172816 3.441176 5.006052 1.094742 2.179595 6.527215 8.453904 10.782924 2.496418 4.353236 4.759465 4.755592 0.000000 5.317832 4.653289 5.007923 6.333845 6.534584 8.336990 10.231758 3.921059 3.432205 3.445461 2.171305 6.244359 2.178980 1.094441 7.632001 7.018039 9.248723 4.344699 2.516520 6.211646 6.206177 2.512422 0.000000 2.196857 1.034007 2.054657 2.347707 4.527512 4.565359 7.085466 2.563054 2.108695 3.970397 3.400770 3.584851 4.774316 4.550662 3.925423 3.762123 5.877877 4.664883 3.760224 4.195381 4.193264 5.847779 5.521624 0.000000 3.386418 5.810270 7.062470 7.227076 9.541991 9.105490 11.615387 4.605087 5.764473 5.060160 7.037483 2.165056 6.473307 7.335221 1.104876 8.632107 10.431545 4.560945 7.929999 2.535957 2.534441 7.039531 8.408906 5.027880 0.000000 2.672449 4.636108 5.784055 5.818400 8.157878 7.615758 10.105345 4.007959 4.874871 4.845550 6.229979 2.177389 6.204571 6.791618 1.103130 7.193130 8.930380 4.689358 6.989752 3.107796 2.535477 6.963958 7.877645 3.768950 1.790282 0.000000 2.674760 4.642769 5.792295 5.826136 8.167329 7.623515 10.113953 4.011893 4.880855 4.848516 6.236560 2.177883 6.208829 6.797448 1.103122 7.201500 8.938744 4.690164 6.997090 2.535148 3.108024 6.967598 7.883825 3.774457 1.790234 1.790840 0.000000 6.146117 3.525737 2.236189 2.596243 1.019127 3.295755 4.717379 5.618800 4.211205 6.593324 3.997874 7.626953 6.446809 5.281235 8.201136 2.066222 3.848411 7.642111 3.105128 8.057468 8.050926 7.422204 5.548818 4.286566 9.297962 7.993128 8.002819 0.000000 7.586213 4.971674 3.625865 3.350109 1.018677 2.667894 3.159748 7.237566 5.870098 8.298553 5.767025 9.052452 8.214099 7.054191 9.427808 2.084878 2.582480 9.324431 4.874471 9.534419 9.528095 9.195686 7.285603 5.530888 10.532522 9.126167 9.135945 1.773971 0.000000 C10H12N6O 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 0 0 0 0 0 220.14659999999992 AuxInfo=1/0/N:15,12,14,13,11,10,17,9,8,16,7,5,6,2,4,3,1/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.2,15.2,16.2/rA:29ONN2N2NN2N1C3C3C3C3CC3C3CC3C2HHHHHHHHHHHH/rB:;s2;s3;;;;s1;s2s8;s8;s9;s1;s10;s11s13;s12;s4s5s6;s6s7;s10;s11;s12;s12;s13;s14;s2;s15;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8193207 0.1854795 0.1515367 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= 8001 NPrTT= 41434 LenC2= 6790 LenP2D= 22096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.36D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -790.578644691232 -790.525185186997 0.053459504235 -790.337303227669 0.187881959327 -790.482904099551 -0.145600871882 -790.870971945260 -0.388067845709 -790.877531166695 -0.006559221435 -790.904508810000 -0.026977643305 -790.906012477547 -0.001503667547 -790.906658108481 -0.000645630934 -790.906796335576 -0.000138227095 -790.906816227104 -0.000019891528 -790.906820105015 -0.000003877911 -790.906788000664 0.000032104351 -790.906784389125 0.000003611539 -790.906788370615 -0.000003981490 -790.906788441719 -0.000000071105 -790.906788481125 -0.000000039405 -790.906788490235 -0.000000009110 -790.906788491294 -0.000000001060 -790.906788491485 -0.000000000191 -790.906788491502 -0.000000000017 -790.906788491500 0.000000000002 -790.906788491 22 7.872208642869e+02 -3.986841883150e+03 1.336729930966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614148. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 2.10D+03 4.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 8.04D+02 6.24D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 4.31D+00 2.29D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 2.92D-03 7.12D-03. 70 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 8.21D-07 1.04D-04. 15 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 5.77D-11 8.33D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 5.03D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.59D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.366 40.514 175.631 0.024 -0.094 70.908 874.586 149.909 355.301 0.056 -0.328 106.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.900S 2017-04-27T06:17:47.000+02:00 -18.82229 -14.10833 -14.09573 -14.04863 -14.03860 -14.01776 -13.98702 -10.03147 -9.99486 -9.98233 -9.97971 -9.94641 -9.93329 -9.93241 -9.93064 -9.92717 -9.91300 -1.02361 -0.99751 -0.92643 -0.86975 -0.83402 -0.79914 -0.79384 -0.73745 -0.71931 -0.69266 -0.66281 -0.61797 -0.59467 -0.57508 -0.55294 -0.53537 -0.52963 -0.51256 -0.49138 -0.47030 -0.45547 -0.43973 -0.43548 -0.43348 -0.41785 -0.39349 -0.38207 -0.37003 -0.36850 -0.36325 -0.35579 -0.34222 -0.33777 -0.32203 -0.31227 -0.30934 -0.30187 -0.28093 -0.27942 -0.23728 -0.23097 -0.22096 -0.21632 -0.20237 -0.12626 -0.05400 -0.04450 -0.01987 0.01522 0.01973 0.05221 0.06127 0.07068 0.07749 0.07972 0.08471 0.08576 0.10078 0.10924 0.11670 0.12985 0.13613 0.14204 0.14522 0.15459 0.15907 0.16558 0.16735 0.17600 0.18672 0.19261 0.21533 0.22626 0.23651 0.23722 0.25048 0.25620 0.25748 0.27027 0.27281 0.28131 0.28599 0.29787 0.30581 0.30986 0.31831 0.32236 0.33437 0.34014 0.34631 0.34948 0.36148 0.37148 0.37333 0.37406 0.38593 0.39683 0.39997 0.40954 0.42412 0.43984 0.44711 0.44900 0.45498 0.46114 0.47559 0.47984 0.49751 0.49980 0.52677 0.54482 0.55599 0.57084 0.58853 0.59110 0.59202 0.61415 0.61810 0.62449 0.62887 0.65966 0.68934 0.70035 0.70184 0.75292 0.76204 0.79178 0.81062 0.81894 0.84434 0.85493 0.88939 0.89692 0.91122 0.94049 0.95267 0.95777 0.97991 0.99097 1.01097 1.04668 1.04871 1.05963 1.06248 1.06491 1.12667 1.13107 1.15476 1.21190 1.24051 1.26210 1.26778 1.32796 1.34708 1.36294 1.40213 1.43826 1.46709 1.50905 1.77064 22.23908 22.35408 22.47606 22.48457 22.51704 22.55852 22.60581 22.63663 22.64558 22.74798 31.34130 31.43545 31.48957 31.49796 31.51346 31.52290 41.53519 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 25 26 27 28 29 O N N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.310241 -0.380229 -0.032354 -0.114297 -0.628586 -0.017799 -0.084966 0.241470 0.272398 -0.315106 -0.332726 -0.240857 -0.244092 -0.215429 -0.681024 0.139751 -0.226410 0.251268 0.255115 0.217250 0.217243 0.233064 0.234110 0.362109 0.216340 0.235904 0.235941 0.351105 0.361046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N N N C C C C C C C C C C -0.310241 -0.018120 -0.032354 -0.114297 0.083565 -0.017799 -0.084966 0.241470 0.272398 -0.063838 -0.077611 0.193636 -0.011027 0.018682 0.007161 0.139751 -0.226410 0.00000 -4.52282365e+00 -1.18567668e+00 5.15327538e-03 3.93366037e+02 4.05136466e+01 1.75631357e+02 2.44167735e-02 -9.40265709e-02 7.09080060e+01 -6.1044 -4.0604 -0.0006 0.0004 0.0005 2.7968 34.7860 38.9029 45.4079 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7857 38.8802 45.3937 66.0149 94.2180 99.6716 116.1623 145.9563 187.5736 219.3826 232.4061 234.1470 253.2614 261.2354 315.2817 323.8039 391.5767 456.8817 466.2309 475.5559 515.1568 538.2620 551.2210 557.5251 590.5581 627.0133 645.6614 663.3062 687.7046 727.2240 750.3032 765.7888 816.9583 824.2473 830.5797 850.7811 902.2153 912.0770 929.0391 973.5959 1025.6900 1033.5157 1040.9124 1095.6161 1116.4334 1138.1102 1148.4211 1172.0724 1190.7823 1222.6940 1262.6832 1279.7558 1298.5239 1305.5680 1356.6087 1369.0440 1395.4818 1403.3122 1452.0907 1461.9244 1462.0545 1478.8787 1491.1381 1514.1847 1570.2327 1604.5690 1605.8814 1618.0259 2106.9756 2968.8038 3000.4969 3029.6915 3098.0649 3109.6412 3143.1604 3158.4022 3172.3980 3183.8766 3385.6766 3518.4704 3667.9379 4.4967 6.5232 5.8424 3.5247 2.5864 6.1549 3.0590 4.8961 5.3399 4.9444 1.2662 6.1761 5.7813 5.8109 4.9313 3.8094 4.1693 3.2489 6.3259 6.0450 2.9428 6.9987 3.8048 1.4749 6.4726 1.1749 6.6886 4.9966 11.2002 3.9928 1.2426 4.3954 1.2457 1.1214 5.6630 1.3874 3.8678 3.8814 1.3710 1.3127 3.0317 2.6558 2.0865 2.6411 2.1808 1.4403 2.7600 1.0972 1.9904 4.7565 1.1370 2.7237 1.7027 5.0382 3.6267 1.4306 3.8945 1.4646 2.5654 1.9625 1.0400 1.0769 1.1195 2.7522 1.7170 6.2601 6.2699 2.7081 12.5689 1.0556 1.0364 1.1082 1.0988 1.1018 1.0859 1.0905 1.0951 1.0986 1.0748 1.0435 1.1057 0.0032 0.0058 0.0071 0.0091 0.0135 0.0360 0.0243 0.0615 0.1107 0.1402 0.0403 0.1995 0.2185 0.2336 0.2888 0.2353 0.3767 0.3996 0.8102 0.8055 0.4601 1.1947 0.6811 0.2701 1.3300 0.2721 1.6428 1.2952 3.1209 1.2441 0.4122 1.5187 0.4898 0.4489 2.3017 0.5917 1.8549 1.9024 0.6972 0.7331 1.8792 1.6714 1.3320 1.8679 1.6015 1.0992 2.1447 0.8881 1.6628 4.1896 1.0680 2.6282 1.6916 5.0597 3.9325 1.5798 4.4684 1.6994 3.1870 2.4712 1.3098 1.3877 1.4666 3.7178 2.4943 9.4962 9.5265 4.1773 32.8750 5.4818 5.4974 5.9931 6.2139 6.2771 6.3206 6.4090 6.4933 6.5612 7.2588 7.6114 8.7644 8.2932 0.6959 1.5017 0.4900 3.2698 2.7246 0.3883 0.3236 0.0382 14.3920 0.4951 0.1806 0.3763 6.6805 4.6533 9.5359 2.2579 8.1021 15.4696 0.6851 2.8805 4.8327 0.4311 92.7882 8.8291 161.3292 15.8652 4.5055 30.8519 1.1477 108.4438 4.8834 87.5676 17.5998 0.8005 0.6445 41.1399 8.4411 4.0115 0.2049 25.3651 85.4833 1.9640 58.0757 15.9536 5.0740 0.1722 27.0546 15.9411 341.3502 0.0183 79.2464 0.8873 357.1001 718.3158 11.9963 0.5314 32.5478 54.1369 60.8142 13.6933 2.3117 15.9105 229.1119 185.1889 24.1812 56.6889 233.2268 161.2132 48.9611 16.3292 28.3211 27.3951 30.8658 0.0551 14.9483 21.5289 8.6449 89.3673 35.4662 59.0382 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.14 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