Gaussian 09 GINC-KIMIK2021 CBGUSER 000078567 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.0938 0 1 AuxInfo=1/0/N:12,11,6,9,7,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:21O1O1NNNCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s3s5;s1s3s4;s7;s2s4s9;s6;s11;s6;s6;s9;s4;s11;s5;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15332.inp" -scrdir="/scratch/" chk=000078567.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 000078567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 11 11 12 12 8 10 6 7 8 8 10 16 7 18 19 11 13 14 9 10 15 12 17 20 21 1.2339 1.2271 1.4634 1.4038 1.4072 1.3935 1.3787 1.0161 1.3781 1.0096 1.013 1.4978 1.0975 1.0953 1.3468 1.4742 1.086 1.3379 1.0871 1.0844 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 10 7 7 18 3 3 3 11 11 13 3 3 5 1 1 3 7 7 10 2 2 4 6 6 12 11 11 20 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 10 16 16 18 19 19 11 13 14 13 14 14 5 9 9 3 4 4 10 15 15 4 9 9 12 17 17 20 21 21 118.7478 118.3701 122.8821 126.4254 116.6893 116.8853 121.0495 119.6344 119.0593 111.604 108.4762 111.0839 107.2205 113.2775 104.7638 122.4932 119.2037 118.3031 124.4337 120.516 115.0503 121.988 121.6077 116.4043 124.5755 120.9741 114.4504 123.9877 117.5267 118.4837 120.4209 121.5576 118.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 10 10 16 16 8 8 16 16 18 18 19 19 3 3 13 13 14 14 3 3 5 5 7 7 15 15 6 6 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 13 14 11 13 14 5 9 5 9 1 4 1 4 1 3 1 3 2 9 2 9 3 9 3 9 12 17 12 17 12 17 10 15 10 15 2 4 2 4 20 21 20 21 -89.9989 152.0938 37.462 89.9851 -27.9222 -142.5539 0.0009 -179.9908 -179.9824 0.0259 0.0192 -179.9985 -179.9974 -0.0151 179.9692 -0.0139 -0.0133 -179.9964 -179.9862 0.0288 -0.0037 -179.9887 5.4774 -174.5309 179.601 -0.4072 119.2064 -61.3155 -122.1348 57.3433 -7.0617 172.4164 -0.0089 179.9937 179.9991 0.0017 179.9978 -0.0166 -0.0046 179.981 179.7661 -0.1564 0.2927 -179.6298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3882 LenP2D= 13804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.93D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00525 0.00900 0.01339 0.01453 0.01488 0.01704 0.01717 0.01746 0.01839 0.01920 0.01976 0.02100 0.02287 0.02789 0.02939 0.03185 0.05319 0.06033 0.10089 0.13244 0.14424 0.15594 0.15990 0.16005 0.16011 0.16032 0.16169 0.21926 0.22353 0.23337 0.23673 0.23732 0.24960 0.25335 0.26459 0.32487 0.33237 0.34032 0.34529 0.35110 0.35216 0.35344 0.35521 0.35777 0.36019 0.42463 0.43125 0.45022 0.45309 0.45638 0.46919 0.50024 0.52934 0.55887 0.59828 0.85192 0.90602 RFO step: Lambda=-5.83755492D-07. 1 2 3 0.00171340 0.00000151 0.00000000 0.00000097 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.38952 2.39363 2.80929 2.66214 2.70186 2.62328 2.72401 1.93544 2.61517 1.92812 1.92155 2.86806 2.09071 2.09042 2.63076 2.72605 2.06121 2.56587 2.07725 2.06883 2.07558 2.12885 2.03043 2.12054 2.22780 2.02582 2.02946 2.11415 2.05805 2.06368 1.98704 1.82495 1.91265 1.90593 1.93782 1.89001 2.03321 2.11137 2.13834 2.12483 2.15440 2.00394 2.12224 2.10722 2.05343 2.07856 2.22440 1.98009 2.16575 2.01682 2.09964 2.11938 2.12521 2.03800 -1.19971 3.00475 0.98215 2.02879 -0.04993 -2.07253 0.08539 -3.03225 3.13562 0.01797 -0.08871 3.04546 3.13935 -0.00966 3.11889 -0.01514 -0.00720 -3.14123 -3.12893 0.02909 -0.00287 -3.12804 0.37407 -2.79187 -3.09883 0.01842 2.36294 -0.82612 -1.88822 1.20591 0.19457 -2.99449 -0.00216 -3.11740 -3.11834 0.04961 3.14055 -0.01912 -0.02661 3.09690 3.07662 -0.02658 -0.01537 -3.11857 0.00016 0.00042 -0.00009 0.00007 0.00000 0.00006 -0.00008 0.00000 0.00003 0.00005 0.00006 -0.00002 0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00007 0.00008 -0.00001 -0.00002 -0.00006 0.00008 0.00001 0.00003 -0.00004 -0.00013 0.00005 0.00002 0.00009 0.00000 -0.00002 -0.00010 -0.00001 0.00010 0.00005 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00008 0.00001 0.00000 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00004 0.00006 0.00003 0.00008 -0.00007 -0.00008 -0.00011 -0.00012 0.00004 0.00006 0.00008 0.00010 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00004 -0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00008 0.00009 0.00011 0.00004 0.00005 0.00006 0.00002 0.00005 0.00001 0.00001 0.00001 0.00005 0.00006 0.00004 0.00003 0.00002 0.00002 0.00019 0.00052 -0.00035 0.00035 -0.00003 0.00018 -0.00029 0.00002 0.00001 0.00004 0.00015 -0.00004 0.00012 0.00016 -0.00005 -0.00001 0.00001 -0.00004 0.00004 0.00008 0.00002 0.00004 0.00007 -0.00008 -0.00009 -0.00057 0.00066 0.00015 -0.00003 -0.00044 -0.00043 0.00038 -0.00028 0.00100 -0.00040 -0.00021 -0.00024 -0.00004 0.00029 0.00015 -0.00023 0.00007 -0.00003 0.00003 0.00001 -0.00018 0.00001 0.00019 -0.00002 -0.00010 0.00011 0.00015 0.00010 -0.00025 0.00272 0.00147 0.00164 0.00232 0.00107 0.00124 -0.00012 -0.00016 0.00031 0.00027 0.00180 -0.00005 0.00140 -0.00045 -0.00108 0.00080 -0.00056 0.00132 0.00003 -0.00086 -0.00051 -0.00140 0.00100 0.00103 -0.00016 -0.00012 -0.00011 -0.00016 0.00078 0.00073 0.00092 0.00087 -0.00036 -0.00046 -0.00039 -0.00049 -0.00039 0.00059 -0.00029 0.00069 -0.00070 -0.00056 -0.00064 -0.00050 0.00018 0.00052 -0.00037 0.00036 -0.00004 0.00020 -0.00033 0.00002 0.00001 0.00002 0.00015 -0.00004 0.00012 0.00017 -0.00006 0.00000 0.00001 -0.00003 0.00004 0.00008 0.00003 0.00002 0.00009 -0.00008 -0.00009 -0.00060 0.00068 0.00017 -0.00005 -0.00043 -0.00042 0.00039 -0.00026 0.00102 -0.00041 -0.00026 -0.00026 -0.00004 0.00030 0.00016 -0.00024 0.00007 -0.00004 0.00005 -0.00001 -0.00017 -0.00001 0.00019 -0.00002 -0.00009 0.00011 0.00014 0.00010 -0.00024 0.00274 0.00146 0.00168 0.00238 0.00110 0.00132 -0.00020 -0.00024 0.00019 0.00015 0.00184 0.00001 0.00148 -0.00035 -0.00108 0.00078 -0.00054 0.00132 -0.00001 -0.00090 -0.00056 -0.00145 0.00099 0.00103 -0.00016 -0.00012 -0.00004 -0.00007 0.00087 0.00084 0.00095 0.00092 -0.00030 -0.00044 -0.00034 -0.00048 -0.00038 0.00061 -0.00024 0.00074 -0.00066 -0.00052 -0.00062 -0.00049 2.38970 2.39415 2.80891 2.66249 2.70182 2.62348 2.72369 1.93546 2.61519 1.92815 1.92170 2.86802 2.09083 2.09059 2.63070 2.72604 2.06122 2.56583 2.07729 2.06891 2.07561 2.12887 2.03051 2.12046 2.22772 2.02523 2.03014 2.11432 2.05799 2.06325 1.98662 1.82534 1.91239 1.90695 1.93742 1.88976 2.03295 2.11133 2.13864 2.12499 2.15416 2.00400 2.12221 2.10727 2.05342 2.07839 2.22439 1.98028 2.16573 2.01673 2.09975 2.11952 2.12531 2.03776 -1.19697 3.00621 0.98383 2.03117 -0.04883 -2.07121 0.08520 -3.03249 3.13581 0.01812 -0.08687 3.04548 3.14083 -0.01001 3.11781 -0.01436 -0.00774 -3.13991 -3.12894 0.02819 -0.00343 -3.12949 0.37506 -2.79084 -3.09898 0.01830 2.36290 -0.82619 -1.88735 1.20675 0.19552 -2.99357 -0.00246 -3.11784 -3.11868 0.04913 3.14017 -0.01852 -0.02685 3.09764 3.07596 -0.02710 -0.01599 -3.11906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000418 0.000059 0.006664 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.615971e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 9 9 11 11 12 12 8 10 6 7 8 8 10 16 7 18 19 11 13 14 9 10 15 12 17 20 21 1.2645 1.2667 1.4866 1.4087 1.4298 1.3882 1.4415 1.0242 1.3839 1.0203 1.0168 1.5177 1.1064 1.1062 1.3921 1.4426 1.0907 1.3578 1.0992 1.0948 1.0983 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 6 6 7 8 8 10 7 7 18 3 3 3 11 11 13 3 3 5 1 1 3 7 7 10 2 2 4 6 6 12 11 11 20 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 8 8 10 16 16 18 19 19 11 13 14 13 14 14 5 9 9 3 4 4 10 15 15 4 9 9 12 17 17 20 21 21 121.974 116.3348 121.4982 127.6437 116.071 116.2798 121.1317 117.9174 118.2404 113.8487 104.5618 109.5869 109.2018 111.0291 108.2899 116.4945 120.9726 122.518 121.7437 123.4378 114.817 121.5957 120.7348 117.6531 119.0925 127.4488 113.4508 124.0883 115.5551 120.3008 121.4314 121.7656 116.7686 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 7 7 8 8 8 6 6 8 8 6 6 7 7 10 10 16 16 8 8 16 16 18 18 19 19 3 3 13 13 14 14 3 3 5 5 7 7 15 15 6 6 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 11 13 14 11 13 14 5 9 5 9 1 4 1 4 1 3 1 3 2 9 2 9 3 9 3 9 12 17 12 17 12 17 10 15 10 15 2 4 2 4 20 21 20 -68.7384 172.1593 56.2729 116.2413 -2.861 -118.7473 4.8927 -173.7353 179.6578 1.0298 -5.0826 174.4922 179.8716 -0.5536 178.699 -0.8677 -0.4128 -179.9794 -179.2746 1.6666 -0.1644 -179.2233 21.4326 -159.9625 -177.5497 1.0552 135.3865 -47.3332 -108.187 69.0933 11.1481 -171.5716 -0.1239 -178.614 -178.6677 2.8422 179.9403 -1.0956 -1.5249 177.4392 176.2775 -1.5229 -0.8806 -DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,6,9,7,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:21O1O1NNNCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s3s5;s1s3s4;s7;s2s4s9;s6;s11;s6;s6;s9;s4;s11;s5;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.590560 0.000000 2.338009 4.039611 0.000000 2.282608 2.307956 2.362761 0.000000 4.775435 4.693430 2.438905 4.138493 0.000000 2.813227 5.502941 1.463358 3.708438 2.850455 0.000000 3.611739 3.572603 1.403771 2.760631 1.378115 2.467380 0.000000 1.233858 3.601111 1.407223 1.393479 3.735242 2.465498 2.468969 0.000000 4.058516 2.353933 2.372663 2.399282 2.339506 3.699815 1.346845 2.824924 0.000000 3.574453 1.227088 2.812825 1.378689 3.715512 4.276182 2.467973 2.474685 1.474203 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13246 0.85924 0.97007 0.84440 1.26827 1.06017 1.07765 0.40951 0.23018 0.39075 1.13244 0.85925 0.96970 0.83836 1.06141 1.30621 1.04137 0.22047 0.44328 0.37011 1.15910 0.83109 0.82059 0.70022 0.97960 0.95913 1.17945 0.11136 0.02748 0.41728 1.15913 0.83107 0.83443 0.69705 0.98582 1.01118 1.15461 0.10092 0.14303 0.44437 1.15899 0.83142 0.81247 0.74458 0.99200 0.95882 1.22093 0.20835 0.19638 0.54126 1.17421 0.81422 0.73337 0.67606 0.77056 0.99254 0.92224 0.05267 0.26195 0.12222 1.17436 0.81424 0.77882 0.13479 0.94642 0.80677 0.81946 -0.06032 -0.09486 0.16453 1.17438 0.81443 0.79113 0.11181 0.85750 0.87320 0.80479 0.14362 0.08778 0.15247 1.17414 0.81425 0.73299 0.54558 0.88994 0.91882 0.89436 0.02811 0.21094 0.27959 1.17443 0.81415 0.79209 0.19238 0.89102 0.87599 0.77158 0.07149 0.13108 0.15803 1.17445 0.81412 0.76429 0.42133 0.84803 0.87931 0.86519 0.08147 0.10688 0.05950 1.17443 0.81425 0.75732 0.57097 0.86307 0.86455 0.89922 0.18628 0.19022 0.25150 0.50665 0.21380 0.51773 0.25980 0.51083 0.24917 0.48612 0.15764 0.51636 0.22221 0.49663 0.17686 0.49064 0.17457 0.51599 0.24939 0.52025 0.27516 5.7628 3.5121 1.0998 6.8377 -80.5897 -66.3330 -70.1430 9.1908 -1.9228 3.7997 -8.2345 6.0222 2.2122 9.1908 -1.9228 3.7997 66.1872 52.3047 -2.0534 -11.1152 -12.5936 8.1056 3.5321 -9.1393 0.3113 1.5846 -2099.4218 -687.9475 -174.7420 93.9160 -72.4221 15.1444 20.5882 -3.3405 -5.7125 -383.1094 -312.9784 -160.1167 16.2434 12.7940 -5.7969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,6,9,7,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:21O1O1NNNCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s3s5;s1s3s4;s7;s2s4s9;s6;s11;s6;s6;s9;s4;s11;s5;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.671452 0.000000 2.354885 4.135681 0.000000 2.336758 2.336204 2.374312 0.000000 4.729567 4.859239 2.374687 4.130937 0.000000 2.768512 5.615903 1.486610 3.720697 2.815435 0.000000 3.632815 3.668545 1.408743 2.749092 1.383890 2.532295 0.000000 1.264482 3.647816 1.429761 1.388179 3.705425 2.477909 2.476582 0.000000 4.136838 2.430536 2.437447 2.411210 2.434033 3.806526 1.392140 2.872379 0.000000 3.690205 1.266656 2.872983 1.441485 3.755161 4.355101 2.474544 2.539526 1.442562 0.000000 3.795521 6.476273 2.517532 4.720040 3.070041 1.517713 3.202021 3.552372 4.515378 5.230694 0.000000 5.069371 7.625811 3.685538 5.990999 3.546727 2.541071 4.119190 4.839517 5.480619 6.379314 1.357798 0.000000 2.162509 5.942599 2.064239 3.786292 3.880206 1.106358 3.378458 2.408971 4.492264 4.732483 2.152209 3.173771 0.000000 3.535669 6.039574 2.129854 4.323760 2.776690 1.106203 2.812301 3.197073 4.100247 4.798351 2.175330 2.685421 1.793284 0.000000 5.227271 2.719401 3.428617 3.405552 2.703760 4.692128 2.163297 3.962796 1.090745 2.175145 5.256420 6.071247 5.477106 4.871725 0.000000 2.538679 2.517895 3.296059 1.024192 5.154938 4.525500 3.773279 2.055649 3.334865 2.105749 5.533340 6.841219 4.392537 5.156422 4.247042 0.000000 3.745654 6.356106 2.779926 4.619552 3.550889 2.225114 3.467660 3.549080 4.605501 5.173968 1.099235 2.134953 2.623984 3.127618 5.357909 5.353664 0.000000 4.852846 5.726390 2.598706 4.709754 1.020320 2.497324 2.101486 4.018562 3.337891 4.562780 2.358429 2.587080 3.601786 2.446495 3.685106 5.715202 2.972099 0.000000 5.633051 4.994503 3.294353 4.727731 1.016839 3.829746 2.065624 4.530265 2.622902 4.058312 4.000766 4.324902 4.892024 3.708591 2.459986 5.740479 4.423251 1.748384 0.000000 5.884960 8.373040 4.580295 6.800265 4.292825 3.538435 4.933865 5.686327 6.238238 7.155603 2.143012 1.094779 4.096121 3.777126 6.758438 7.632546 2.483396 3.308702 4.957552 0.000000 5.497363 8.007801 4.043439 6.412235 3.682603 2.805467 4.405176 5.257220 5.789399 6.755193 2.149464 1.098348 3.444194 2.495683 6.334450 7.285125 3.122184 2.741468 4.398839 1.867632 0.000000 1.7181612 0.6477122 0.4883435 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3865 LenP2D= 13698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.06D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -585.774667009176 -585.387132967589 0.387534041588 -585.896280149574 -0.509147181985 -586.109661003332 -0.213380853759 -586.113174996443 -0.003513993111 -586.117931482373 -0.004756485929 -586.118524511007 -0.000593028635 -586.118575322635 -0.000050811627 -586.118591267772 -0.000015945138 -586.118592261249 -0.000000993477 -586.118605594201 -0.000013332952 -586.118605801200 -0.000000206998 -586.118605814836 -0.000000013637 -586.118605879848 -0.000000065011 -586.118605888738 -0.000000008890 -586.118605889294 -0.000000000556 -586.118605889334 -0.000000000040 -586.118605889340 -0.000000000006 -586.118605889 18 5.841491711523e+02 -2.768256138276e+03 8.983782927392e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26724973e+00 1.38174972e+00 4.32686620e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.023664380 -0.035018813 0.004838050 -0.061299948 -0.005787673 -0.014566027 0.009827193 0.012149872 0.008942333 0.006373601 -0.015433508 0.001076019 0.019535018 -0.009097169 0.006353704 0.006261616 -0.017614333 0.003678652 0.003640852 0.005403773 -0.001774832 -0.020335706 0.021646096 -0.004219267 -0.040901407 -0.013447347 -0.009371619 0.044835762 0.051463685 0.012190694 -0.000861126 -0.000817692 -0.001254625 0.007833819 0.005464993 -0.004970955 -0.004584104 -0.006236393 0.002564235 0.001125095 0.006453382 0.001262117 -0.002563388 0.001914662 -0.000862599 -0.001390911 -0.007751906 -0.000529639 -0.005147797 -0.006719412 -0.002103919 0.005530180 0.004264015 -0.000727473 -0.001854309 0.000038091 -0.000483439 0.005877804 0.001672624 -0.004863701 0.004433374 0.007453053 0.004822290 0.061299948 0.015721345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -586.137845710644 -586.137910637550 -0.000064926905 -586.137908574400 0.000002063149 -586.137911220253 -0.000002645853 -586.137861089462 0.000050130791 -586.137861049584 0.000000039878 -586.137861220465 -0.000000170880 -586.137861274425 -0.000000053960 -586.137861295117 -0.000000020692 -586.137861295595 -0.000000000479 -586.137861295634 -0.000000000038 -586.137861295638 -0.000000000005 -586.137861296 12 5.834507768634e+02 -2.747864567984e+03 8.886167062187e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.752751 -18.729140 -14.075830 -14.045557 -14.043890 -10.049722 -10.021215 -10.006080 -9.965053 -9.942616 -9.928709 -9.905869 -0.989689 -0.940861 -0.921424 -0.860475 -0.842074 -0.751807 -0.712658 -0.658939 -0.628768 -0.588083 -0.550108 -0.535082 -0.509600 -0.495541 -0.474113 -0.444519 -0.440278 -0.421096 -0.405358 -0.390909 -0.379843 -0.362914 -0.355605 -0.349160 -0.345696 -0.334234 -0.270000 -0.253420 -0.240649 -0.238163 -0.202556 -0.196345 -0.065116 -0.054179 -0.034389 0.039162 0.055107 0.067264 0.081836 0.091040 0.094486 0.101060 0.114604 0.120707 0.135838 0.138568 0.150849 0.168827 0.175849 0.190636 0.205724 0.220543 0.231463 0.242238 0.252922 0.271376 0.284366 0.292466 0.295813 0.303213 0.311518 0.319353 0.326805 0.334781 0.358880 0.362683 0.373425 0.392778 0.398162 0.420135 0.423626 0.453398 0.458388 0.468521 0.479425 0.491044 0.518030 0.529980 0.550917 0.558148 0.592333 0.609027 0.645767 0.661575 0.711662 0.722597 0.770885 0.781166 0.792847 0.794688 0.810861 0.822277 0.847589 0.855252 0.878877 0.905259 0.950995 0.960892 0.985007 1.006986 1.021560 1.046657 1.097751 1.131084 1.152461 1.161699 1.218792 1.281323 1.316673 1.374281 1.420972 1.511183 1.656482 1.713997 22.276236 22.388307 22.404021 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0.03511 0.01163 0.00407 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13252 0.85920 0.97219 0.85861 1.25690 1.05152 1.07404 0.41416 0.25226 0.40062 1.13252 0.85918 0.97361 0.85660 1.02509 1.30736 1.04259 0.22303 0.45880 0.38845 1.15916 0.83107 0.82007 0.72507 0.96478 0.95729 1.17073 0.12710 0.06060 0.42589 1.15920 0.83106 0.83211 0.72543 0.96894 0.99763 1.15176 0.09293 0.17267 0.46140 1.15904 0.83135 0.81562 0.76030 0.98802 0.96390 1.20542 0.19769 0.19565 0.53924 1.17426 0.81421 0.73218 0.68311 0.75146 0.99719 0.91079 0.04063 0.24616 0.12381 1.17445 0.81424 0.78110 0.19394 0.93610 0.80188 0.79660 -0.08243 -0.06986 0.17448 1.17445 0.81443 0.79290 0.12638 0.85564 0.85972 0.78963 0.14529 0.07824 0.15835 1.17415 0.81430 0.73265 0.52991 0.87000 0.92474 0.89865 0.00937 0.18884 0.29912 1.17455 0.81414 0.79354 0.21637 0.88109 0.84925 0.75884 0.05161 0.12098 0.17057 1.17449 0.81412 0.76213 0.45789 0.88284 0.78263 0.90589 0.02552 0.16832 0.06457 1.17444 0.81426 0.75400 0.60630 0.88915 0.79032 0.93219 0.14195 0.23775 0.24457 0.49736 0.21627 0.50996 0.24306 0.50750 0.25107 0.48251 0.15961 0.51124 0.23495 0.48340 0.17164 0.49180 0.18165 0.51095 0.25856 0.51104 0.26175 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C H H H H H H H H H -0.272016 -0.267237 -0.241747 -0.393118 -0.656230 -0.473803 0.479482 0.204969 -0.441733 0.169058 -0.038386 -0.584916 0.286378 0.246984 0.241425 0.357879 0.253805 0.344953 0.326551 0.230487 0.227214 0.00000 2.49419310e+00 1.50446725e+00 -6.03675156e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3396 3.8240 -0.1534 7.4052 -80.8898 -68.6206 -70.1916 8.6340 -1.5557 0.8442 -7.6558 4.6135 3.0424 8.6340 -1.5557 0.8442 100.2398 49.6864 -8.6545 -12.6211 -10.6413 0.8673 4.1988 -6.8763 -8.0981 0.0377 -2291.4990 -696.9416 -131.7478 82.9919 -9.9292 -20.1684 35.7367 23.7507 30.2444 -423.0191 -336.8269 -156.4880 7.6073 12.9055 -12.7285 0 -586.1378613 7.286E-9 1.061E-4 -5.6919152,3.4299943,2.2619209,6.4191722,-1.1566208,0.6276061 C01 [X(C7H9N3O2)] 2.4941931 1.5044672 -0.0603675 @ 0.000017461 -0.000157925 0.000048559 -0.000417412 0.000005256 -0.000026943 0.000141297 -0.000060656 0.000082558 -0.000206288 0.000101168 -0.000017887 0.000016066 -0.000125102 0.000026186 -0.000032031 -0.000123044 -0.000069250 -0.000114762 0.000132946 -0.000010520 0.000030877 0.000150618 -0.000095988 -0.000001229 -0.000012221 0.000015415 0.000519248 -0.000092181 -0.000015739 -0.000016461 0.000116848 0.000020958 -0.000062488 -0.000020944 0.000023093 0.000000335 -0.000037670 0.000048678 -0.000006683 0.000028926 0.000004227 0.000001457 0.000007571 0.000004359 0.000053744 -0.000049321 0.000024572 -0.000029674 0.000016002 -0.000004714 0.000044456 0.000026204 -0.000031535 0.000011145 0.000068694 -0.000015324 0.000048406 -0.000003949 0.000007578 0.000002538 0.000028781 -0.000018286 158.0938 AuxInfo=1/0/N:12,11,6,9,7,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:21O1O1NNNCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s3s5;s1s3s4;s7;s2s4s9;s6;s11;s6;s6;s9;s4;s11;s5;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000078567 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:12,11,6,9,7,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:21O1O1NNNCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s3s5;s1s3s4;s7;s2s4s9;s6;s11;s6;s6;s9;s4;s11;s5;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15830.inp" -scrdir="/scratch/" chk=000078567-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 000078567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000498 0.000108 0.005834 0.001884 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.280096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.6592193920 138 324 138 44 44 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 21 21 21 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 0 158.0938 AuxInfo=1/0/N:12,11,6,9,7,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:21O1O1NNNCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s3s5;s1s3s4;s7;s2s4s9;s6;s11;s6;s6;s9;s4;s11;s5;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.671452 0.000000 2.354885 4.135681 0.000000 2.336759 2.336203 2.374312 0.000000 4.729567 4.859239 2.374687 4.130938 0.000000 2.768512 5.615903 1.486610 3.720697 2.815436 0.000000 3.632815 3.668545 1.408743 2.749093 1.383891 2.532296 0.000000 1.264482 3.647816 1.429761 1.388180 3.705425 2.477909 2.476582 0.000000 4.136838 2.430536 2.437447 2.411210 2.434033 3.806526 1.392139 2.872379 0.000000 3.690205 1.266655 2.872984 1.441485 3.755161 4.355101 2.474544 2.539526 1.442562 0.000000 3.795520 6.476273 2.517532 4.720040 3.070041 1.517713 3.202021 3.552371 4.515377 5.230694 0.000000 5.069370 7.625811 3.685538 5.990999 3.546727 2.541071 4.119191 4.839517 5.480619 6.379315 1.357798 0.000000 2.162508 5.942599 2.064239 3.786292 3.880206 1.106358 3.378458 2.408971 4.492263 4.732483 2.152209 3.173771 0.000000 3.535669 6.039573 2.129854 4.323760 2.776690 1.106203 2.812301 3.197073 4.100246 4.798351 2.175330 2.685421 1.793284 0.000000 5.227271 2.719401 3.428617 3.405552 2.703760 4.692128 2.163296 3.962797 1.090745 2.175145 5.256420 6.071247 5.477106 4.871725 0.000000 2.538679 2.517895 3.296060 1.024192 5.154938 4.525501 3.773279 2.055650 3.334865 2.105749 5.533340 6.841219 4.392537 5.156423 4.247042 0.000000 3.745654 6.356106 2.779926 4.619552 3.550889 2.225114 3.467660 3.549081 4.605501 5.173969 1.099235 2.134953 2.623984 3.127618 5.357908 5.353664 0.000000 4.852845 5.726389 2.598705 4.709754 1.020319 2.497324 2.101486 4.018561 3.337890 4.562780 2.358429 2.587080 3.601786 2.446494 3.685105 5.715202 2.972098 0.000000 5.633051 4.994503 3.294353 4.727730 1.016839 3.829745 2.065624 4.530265 2.622902 4.058312 4.000765 4.324901 4.892024 3.708590 2.459986 5.740479 4.423250 1.748384 0.000000 5.884960 8.373040 4.580295 6.800266 4.292826 3.538435 4.933866 5.686327 6.238238 7.155603 2.143012 1.094780 4.096121 3.777127 6.758437 7.632546 2.483395 3.308703 4.957552 0.000000 5.497363 8.007801 4.043439 6.412235 3.682603 2.805467 4.405176 5.257220 5.789400 6.755193 2.149465 1.098348 3.444194 2.495683 6.334450 7.285126 3.122184 2.741468 4.398838 1.867633 0.000000 C7H9N3O2 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 0 158.0938 AuxInfo=1/0/N:12,11,6,9,7,10,8,5,4,3,2,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:21O1O1NNNCC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s3s5;s1s3s4;s7;s2s4s9;s6;s11;s6;s6;s9;s4;s11;s5;s5;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7181611 0.6477122 0.4883435 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= 4095 NPrTT= 21189 LenC2= 3865 LenP2D= 13698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.06D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -585.804417270159 -585.272494952764 0.531922317394 -585.843539641589 -0.571044688825 -586.126145623953 -0.282605982364 -586.125945706130 0.000199917823 -586.126043080567 -0.000097374437 -586.137623346988 -0.011580266422 -586.137846833782 -0.000223486794 -586.137859071040 -0.000012237258 -586.137862375579 -0.000003304539 -586.137867860155 -0.000005484576 -586.137867909959 -0.000000049804 -586.137867969500 -0.000000059542 -586.137868010336 -0.000000040835 -586.137868019040 -0.000000008704 -586.137868019752 -0.000000000713 -586.137868019809 -0.000000000057 -586.137868019822 -0.000000000013 -586.137868019819 0.000000000003 -586.137868020 19 5.834507117249e+02 -2.747864359002e+03 8.886165598649e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 3.82D+02 1.46D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 1.55D+02 2.06D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 7.77D-01 9.35D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 4.28D-04 1.93D-03. 45 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 9.72D-08 3.98D-05. 7 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 8.93D-12 2.69D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 1.17D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.059 -5.257 103.430 -6.295 1.461 56.799 317.212 -10.373 201.684 -25.584 4.094 88.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727.600S 2017-06-13T09:24:01.000+02:00 -18.75276 -18.72914 -14.07584 -14.04556 -14.04389 -10.04973 -10.02122 -10.00608 -9.96506 -9.94261 -9.92871 -9.90587 -0.98969 -0.94086 -0.92143 -0.86048 -0.84208 -0.75181 -0.71266 -0.65894 -0.62877 -0.58808 -0.55011 -0.53508 -0.50960 -0.49554 -0.47412 -0.44452 -0.44028 -0.42110 -0.40536 -0.39091 -0.37984 -0.36291 -0.35561 -0.34916 -0.34570 -0.33423 -0.27000 -0.25342 -0.24065 -0.23816 -0.20255 -0.19635 -0.06512 -0.05418 -0.03439 0.03916 0.05511 0.06726 0.08183 0.09103 0.09448 0.10105 0.11460 0.12070 0.13584 0.13856 0.15085 0.16883 0.17585 0.19060 0.20570 0.22054 0.23145 0.24222 0.25291 0.27137 0.28437 0.29242 0.29579 0.30320 0.31152 0.31935 0.32682 0.33478 0.35886 0.36267 0.37342 0.39279 0.39816 0.42012 0.42362 0.45341 0.45839 0.46852 0.47943 0.49104 0.51803 0.52998 0.55090 0.55814 0.59232 0.60901 0.64576 0.66158 0.71168 0.72260 0.77087 0.78118 0.79283 0.79468 0.81087 0.82228 0.84757 0.85525 0.87886 0.90525 0.95096 0.96089 0.98501 1.00697 1.02155 1.04665 1.09775 1.13108 1.15245 1.16170 1.21879 1.28131 1.31667 1.37427 1.42096 1.51116 1.65647 1.71402 22.27624 22.38830 22.40402 22.50002 22.56331 22.64761 22.68690 31.44282 31.45932 31.50940 41.53470 41.57223 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 O O N N N C C C C C C C H H H H H H H H H -0.271980 -0.267251 -0.241725 -0.393136 -0.656216 -0.473751 0.479457 0.204899 -0.441727 0.169071 -0.038427 -0.584923 0.286370 0.246982 0.241425 0.357895 0.253835 0.344944 0.326555 0.230480 0.227225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.271980 -0.267251 -0.241725 -0.035241 0.015283 0.059600 0.479457 0.204899 -0.200301 0.169071 0.215408 -0.127219 0.00000 2.59879879e+00 -1.31000169e+00 -1.36028921e-01 1.57059279e+02 -5.25657937e+00 1.03430153e+02 -6.29511333e+00 1.46077657e+00 5.67991648e+01 -8.5618 -4.8910 -0.0001 0.0002 0.0006 3.5722 61.1824 88.5206 103.0322 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 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 61.1681 88.5065 103.0294 165.6217 183.2789 191.2684 291.7668 317.9858 354.9996 370.6702 400.0004 445.8101 491.6368 510.7859 530.0924 603.5289 606.2773 632.8325 636.8309 665.4540 703.0879 747.4756 785.9575 788.4791 907.2529 925.6408 954.5500 961.7075 1010.1348 1044.9948 1101.6404 1151.4864 1167.8893 1215.2055 1262.1344 1282.0102 1293.6651 1327.5843 1344.9526 1370.4441 1427.8052 1448.3945 1482.5658 1592.5861 1634.4776 1646.7795 1649.0740 1674.2246 2991.9810 3052.4204 3087.1310 3113.6691 3198.3833 3201.6764 3508.7801 3536.5272 3667.6633 5.7793 3.1996 2.7511 7.8723 5.0533 3.3508 3.3292 4.1739 6.0604 2.8368 3.6653 1.1711 3.7813 3.0677 1.2836 3.9141 2.8783 3.5608 2.7559 2.0923 3.0331 2.0806 2.2375 3.3890 1.6128 2.4540 2.6597 1.4186 1.1306 1.8606 1.6586 2.3417 6.2656 3.4639 1.7058 1.3790 1.4845 2.3763 1.4144 2.2064 1.1989 1.2668 2.7318 3.9776 2.2239 2.7265 3.7790 5.8018 1.0585 1.1026 1.0614 1.0942 1.0930 1.1134 1.0495 1.0771 1.1005 0.0127 0.0148 0.0172 0.1272 0.1000 0.0722 0.1670 0.2487 0.4500 0.2296 0.3455 0.1371 0.5385 0.4716 0.2125 0.8400 0.6233 0.8402 0.6585 0.5459 0.8834 0.6849 0.8143 1.2414 0.7821 1.2388 1.4278 0.7730 0.6797 1.1971 1.1860 1.8294 5.0352 3.0138 1.6010 1.3354 1.4638 2.4676 1.5075 2.4415 1.4401 1.5658 3.5378 5.9440 3.5004 4.3563 6.0550 9.5817 5.5830 6.0527 5.9599 6.2501 6.5879 6.7247 7.6127 7.9372 8.7220 0.7103 1.2531 1.0599 2.9777 0.3185 4.6846 1.6749 10.2269 12.9352 15.3801 6.1961 2.4860 31.8355 27.8980 219.1786 18.3094 1.5886 4.1893 20.8701 29.2367 4.1143 35.7118 108.9636 33.3149 19.6919 5.1074 0.7259 86.7828 21.3884 8.7647 3.4147 0.3531 21.0838 48.0930 94.8568 3.4429 7.8098 58.2546 21.0475 61.0601 11.2554 21.4793 224.1053 82.0093 425.2192 16.6673 46.1100 1006.8118 36.3567 14.7891 6.8759 5.4630 1.7427 16.5723 143.0290 61.7723 76.3593 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.00 -0.13 0.06 0.00 0.29 0.00 0.00 -0.14 0.03 0.00 0.02 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