Gaussian 09 GINC-KIMIK2021 CBGUSER 000258151 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.08639999999997 0 1 AuxInfo=1/0/N:10,11,7,8,9,4,5,2,3,6,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:18ON2N2NNN2C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s2s4s7;s3s5s7;s6s7;s2s3;s10;s11;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5771.inp" -scrdir="/scratch/" chk=000258151.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 7 10 11 6 18 8 11 9 11 8 14 15 9 16 17 10 8 9 10 12 13 1.3976 1.012 1.3953 1.3526 1.3825 1.3628 1.3695 1.0105 1.0098 1.3863 1.0132 1.0052 1.3075 1.4319 1.4306 1.4548 1.1061 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 8 8 14 9 9 16 1 8 8 9 2 2 4 3 3 5 6 6 7 2 2 3 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 11 11 14 15 15 16 17 17 10 9 10 10 4 7 7 5 7 7 7 12 12 3 13 13 102.8333 117.5672 117.0304 119.8068 122.0819 117.8424 118.2959 120.4716 116.1027 111.1301 115.5898 124.5027 119.8758 114.0946 121.5663 124.3254 114.6351 122.5256 122.8098 121.9666 122.2139 115.8178 125.6455 117.4228 116.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 11 11 8 8 11 11 9 9 14 14 15 15 16 16 17 17 1 1 9 9 10 10 8 8 10 10 8 8 9 9 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 6 8 8 11 11 9 9 11 11 8 8 8 8 9 9 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10 10 10 4 7 3 13 5 7 2 13 2 7 2 7 3 7 3 7 7 12 2 4 2 4 3 5 3 5 6 12 6 12 178.5122 -179.8277 -1.1206 -1.4619 179.6318 178.0183 -0.0558 2.0446 -179.0443 -1.4909 179.8431 -175.4029 5.931 7.5016 -174.4304 161.2057 -20.7262 179.5389 0.0336 2.7995 -178.6297 -175.1412 3.4296 -2.2077 179.8752 175.8352 -2.0819 -27.1288 152.4062 155.0132 -25.4518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3077 LenP2D= 11112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.01338 0.01464 0.01557 0.01601 0.01843 0.01854 0.01898 0.01914 0.01972 0.02114 0.02193 0.02881 0.04461 0.06228 0.13172 0.15581 0.16001 0.16011 0.16016 0.16096 0.17159 0.22256 0.23926 0.24862 0.25033 0.25196 0.25929 0.30005 0.33221 0.33381 0.34969 0.37728 0.40304 0.43399 0.43909 0.45516 0.45814 0.46164 0.46719 0.47767 0.48615 0.50123 0.50607 0.51620 0.53889 0.57480 0.65801 RFO step: Lambda=-3.29378418D-07. 1 2 0.00104747 0.00000090 0.00000906 0.00000903 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.77102 1.87316 2.60930 2.56329 2.60281 2.57051 2.58151 1.92554 1.94759 2.60415 1.92467 1.91743 2.51008 2.73264 2.72016 2.73977 2.08167 2.06920 1.79991 2.02240 2.03101 2.05343 2.07175 2.15800 2.03369 2.15779 2.09170 1.90807 2.01203 2.14278 2.12838 2.03412 2.13817 2.11089 1.99396 2.13389 2.15533 2.14036 2.05176 2.09107 2.22887 2.02912 2.02520 -3.14062 3.14159 -0.00008 -0.00109 -3.14059 -3.14133 -0.00032 0.00129 3.14080 0.00094 -3.14059 -3.14109 0.00057 -0.00046 -3.14147 -3.13970 0.00247 3.13999 -0.00101 0.00086 -3.14081 -3.14062 0.00090 -0.00065 3.14031 3.14083 -0.00140 -0.00119 3.13981 3.14053 -0.00166 0.00001 0.00011 0.00003 -0.00007 -0.00001 0.00003 0.00008 -0.00004 0.00007 0.00000 -0.00006 -0.00007 -0.00001 -0.00005 0.00004 -0.00011 -0.00002 0.00002 0.00001 0.00004 0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00009 0.00000 -0.00013 0.00013 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00005 -0.00013 0.00004 0.00009 -0.00005 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00007 0.00002 0.00003 -0.00005 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00008 0.00001 0.00002 0.00003 0.00000 -0.00008 -0.00009 -0.00009 0.00004 -0.00001 0.00002 -0.00004 -0.00004 0.00004 0.00008 -0.00013 0.00002 -0.00009 -0.00006 0.00000 0.00005 -0.00006 0.00000 0.00007 0.00000 -0.00007 0.00014 -0.00003 -0.00011 -0.00011 0.00018 -0.00007 0.00003 -0.00002 -0.00001 -0.00080 -0.00005 -0.00033 0.00009 -0.00049 0.00024 0.00032 -0.00008 0.00049 0.00031 0.00058 -0.00041 -0.00014 -0.00008 -0.00017 -0.00137 -0.00145 0.00035 0.00055 0.00054 0.00025 0.00085 0.00055 -0.00054 -0.00045 -0.00084 -0.00075 -0.00115 -0.00136 -0.00083 -0.00103 -0.00005 0.00003 0.00016 -0.00012 -0.00010 0.00015 0.00014 -0.00003 0.00035 0.00006 -0.00008 -0.00013 -0.00001 0.00009 0.00027 0.00000 -0.00015 0.00005 -0.00008 0.00020 0.00017 -0.00027 -0.00047 0.00074 -0.00027 0.00007 0.00019 0.00014 -0.00010 -0.00028 0.00038 0.00008 -0.00005 -0.00003 -0.00026 0.00000 0.00027 -0.00034 -0.00016 0.00050 -0.00022 0.00017 0.00006 0.00040 -0.00004 0.00040 0.00103 -0.00135 0.00017 0.00048 -0.00148 0.00090 -0.00097 -0.00141 0.00109 0.00066 0.00004 -0.00027 0.00062 0.00031 0.00094 0.00005 -0.00119 -0.00073 -0.00143 -0.00097 0.00073 0.00106 0.00096 0.00130 0.00192 0.00283 0.00167 0.00257 0.00000 0.00005 0.00012 -0.00010 -0.00008 0.00014 0.00013 -0.00004 0.00027 0.00007 -0.00007 -0.00010 -0.00001 0.00001 0.00018 -0.00009 -0.00011 0.00005 -0.00006 0.00016 0.00014 -0.00022 -0.00039 0.00061 -0.00021 0.00003 0.00018 0.00014 -0.00004 -0.00034 0.00038 0.00015 -0.00005 -0.00010 -0.00013 -0.00003 0.00016 -0.00045 0.00002 0.00043 -0.00019 0.00014 0.00005 -0.00040 -0.00009 0.00007 0.00112 -0.00184 0.00041 0.00080 -0.00156 0.00139 -0.00066 -0.00082 0.00068 0.00052 -0.00004 -0.00044 -0.00075 -0.00114 0.00129 0.00060 -0.00065 -0.00048 -0.00058 -0.00041 0.00019 0.00062 0.00012 0.00055 0.00077 0.00147 0.00084 0.00154 2.77102 1.87321 2.60942 2.56319 2.60274 2.57065 2.58164 1.92551 1.94786 2.60422 1.92460 1.91733 2.51007 2.73266 2.72034 2.73967 2.08156 2.06925 1.79984 2.02256 2.03115 2.05320 2.07136 2.15862 2.03348 2.15782 2.09188 1.90822 2.01199 2.14244 2.12876 2.03427 2.13813 2.11079 1.99383 2.13387 2.15549 2.13990 2.05178 2.09150 2.22868 2.02926 2.02524 -3.14102 3.14149 -0.00001 0.00003 3.14076 -3.14092 0.00048 -0.00027 -3.14100 0.00027 -3.14141 -3.14042 0.00109 -0.00050 3.14128 -3.14045 0.00133 3.14128 -0.00041 0.00021 -3.14129 -3.14120 0.00049 -0.00046 3.14093 3.14095 -0.00084 -0.00042 3.14127 3.14137 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000047 0.003750 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.934045e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 4 4 4 5 5 5 6 7 7 7 10 11 6 18 8 11 9 11 8 14 15 9 16 17 10 8 9 10 12 13 1.4664 0.9912 1.3808 1.3564 1.3773 1.3603 1.3661 1.019 1.0306 1.3781 1.0185 1.0147 1.3283 1.4461 1.4394 1.4498 1.1016 1.095 -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 = 0.0001|-DE/DX = 0.0|-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 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 6 8 9 8 8 14 9 9 16 1 8 8 9 2 2 4 3 3 5 6 6 7 2 2 3 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 11 11 14 15 15 16 17 17 10 9 10 10 4 7 7 5 7 7 7 12 12 3 13 13 103.1272 115.8749 116.3683 117.6528 118.7026 123.6446 116.522 123.6322 119.8457 109.3246 115.2807 122.7721 121.9473 116.5466 122.5083 120.945 114.2456 122.2631 123.4913 122.6334 117.5572 119.8093 127.7047 116.2599 116.0354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 18 11 11 8 8 11 11 9 9 14 14 15 15 16 16 17 17 1 1 9 9 10 10 8 8 10 10 8 8 9 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 6 8 8 11 11 9 9 11 11 8 8 8 8 9 9 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10 10 4 7 3 13 5 7 2 13 2 7 2 7 3 7 3 7 7 12 2 4 2 4 3 5 3 5 6 12 6 -179.9442 179.9996 -0.0044 -0.0622 180.0574 -179.9852 -0.0182 0.0737 -180.0457 0.0536 -179.9424 -179.9715 0.0325 -0.0263 180.0072 -179.8918 0.1417 179.9084 -0.0579 0.0491 -179.9551 -179.9441 0.0517 -0.0371 179.9268 179.9561 -0.08 -0.068 179.8976 179.9393 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,4,5,2,3,6,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:18ON2N2NNN2C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s2s4s7;s3s5s7;s6s7;s2s3;s10;s11;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.751520 0.000000 5.998623 2.415596 0.000000 4.208013 2.320041 4.159844 0.000000 4.852984 4.165256 2.330421 4.934933 0.000000 1.397650 4.391955 4.858901 2.902822 4.149693 0.000000 3.620091 2.467645 2.466727 2.477397 2.473399 2.416637 0.000000 4.367603 1.395329 2.795662 1.369472 3.725116 3.007261 1.431941 0.000000 4.699223 2.782795 1.382488 3.718310 1.386296 3.666227 1.430607 2.422132 0.000000 2.231725 3.822293 3.779544 3.029796 2.908365 1.307524 1.454788 2.554773 2.497290 0.000000 6.367381 1.352553 1.362822 3.557604 3.574081 5.078592 2.771055 2.350137 2.341164 4.223071 0.000000 2.429021 4.606908 4.062498 4.063033 2.597989 2.115437 2.177503 3.466430 2.705100 1.106116 4.770000 0.000000 7.467387 2.103199 2.106759 4.422516 4.435819 6.167498 3.874911 3.346321 3.333803 5.326281 1.103947 5.846077 0.000000 5.126368 2.473630 4.687137 1.010549 5.780860 3.859125 3.379294 2.067000 4.488585 4.038937 3.821735 5.063400 4.493278 0.000000 3.427146 3.264209 4.825067 1.009820 5.176393 2.244006 2.734888 2.089070 4.128973 2.768720 4.417857 3.809764 5.349953 1.730362 0.000000 5.834151 4.683925 2.473778 5.772633 1.013196 5.148461 3.369828 4.489878 2.068817 3.919006 3.831260 3.574124 4.499745 6.555369 6.098076 0.000000 4.249100 4.799123 3.240875 5.158059 1.005169 3.777280 2.717186 4.108532 2.084577 2.641646 4.399009 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0.00395 0.01039 0.02384 -0.05555 -0.08588 0.10214 -0.06985 -0.03329 -0.01129 -0.00335 -0.01279 -0.10009 -0.02120 -0.00438 -0.00345 -0.00063 -0.00241 0.00206 -0.00508 0.16998 -0.08566 0.05951 0.02542 -0.02952 0.03447 -0.02918 0.00434 0.02721 -0.01978 0.01210 0.01770 -0.00495 -0.01645 -0.00396 -0.02210 0.01280 0.02339 0.01835 0.00491 0.02492 0.01162 0.00973 -0.03601 -0.06789 0.02358 -0.08067 -0.02520 -0.00241 -0.02898 0.00998 0.02668 -0.01524 0.05364 0.05854 -0.02938 -0.04510 -0.09664 -0.30707 0.03686 -0.15490 0.05143 -0.04651 0.02712 0.12065 -0.10231 0.05077 0.08875 -0.19053 -0.40741 0.41256 0.56210 0.38971 0.47232 -0.10970 0.29825 -0.62040 -0.09861 -0.28552 0.07375 -0.15316 0.07691 -0.02733 -0.14151 -0.00668 0.01154 -0.08903 -0.01579 0.07835 -0.62679 -0.00223 -0.00078 0.00199 0.00091 -0.00168 0.00250 0.00478 0.00423 -0.00062 -0.00079 -0.02914 0.00083 -0.00027 0.00001 0.00009 0.00006 0.00004 0.00006 0.00022 0.00016 0.00003 0.00047 0.00488 -0.00273 0.00135 -0.00414 -0.02728 -0.00191 0.02041 0.02970 -0.00778 0.04878 0.04868 -0.01605 -0.07077 -0.00441 0.00492 0.00870 -0.04105 -0.06319 0.07879 -0.05472 -0.02746 -0.00438 -0.00358 -0.00831 -0.06764 0.00101 -0.00679 -0.00329 -0.00154 0.00074 0.00796 -0.01775 1.15644 -0.56959 0.42689 0.24783 -0.23339 0.34726 -0.24379 0.21718 0.25557 -0.28707 0.02375 0.33556 0.00127 -0.16456 -0.03125 -0.12123 -0.06248 -0.03232 0.02206 -0.00961 0.25438 0.08608 -0.00228 -0.07967 -0.13008 -0.03986 -0.16952 -0.10022 -0.01311 -0.05628 -0.10071 0.13778 -0.17260 0.11861 -0.03797 -0.15180 -0.07207 -0.00125 0.01559 0.00523 0.05347 0.06310 0.25358 -0.04696 -0.11236 0.25591 0.25228 0.30550 0.50889 1.43068 -0.87641 -0.89405 -0.25737 -0.05742 0.20639 -0.10960 -0.01503 -0.23606 -0.10669 0.03414 -0.23214 0.05222 -0.01302 -0.05444 -0.04160 0.00109 0.22252 -0.08730 -0.07633 -0.01950 -0.01967 -0.00204 -0.00527 -0.00200 -0.01325 -0.00041 0.01131 -0.00220 -0.00327 -0.00259 -0.03990 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13248 0.85926 0.96215 0.93657 0.92156 1.17377 1.29965 0.20361 0.41015 0.50254 1.15972 0.83038 0.88350 0.73350 0.91535 1.12468 0.89794 -0.04610 0.27472 0.31977 1.15972 0.83039 0.88234 0.73521 0.99182 1.04573 0.90250 0.09769 0.12843 0.32165 1.15906 0.83131 0.82351 0.73314 1.00981 0.97070 1.17923 0.19175 0.19442 0.52282 1.15909 0.83129 0.82366 0.74159 1.00034 0.95755 1.19245 0.18982 0.19495 0.53248 1.16005 0.82999 0.91590 0.79236 0.79597 1.08511 0.93262 -0.00260 0.27279 0.29995 1.17414 0.81414 0.74046 0.38662 0.88796 0.89169 0.89314 -0.07144 -0.08385 0.25399 1.17445 0.81407 0.77580 0.28360 0.87054 0.89441 0.76565 0.00549 0.07777 0.18229 1.17445 0.81408 0.77508 0.29330 0.90274 0.86086 0.76919 0.06115 0.01089 0.19598 1.17435 0.81405 0.76300 0.51284 0.89891 0.90424 0.80863 0.05506 0.17586 0.19684 1.17448 0.81427 0.78415 0.46847 0.95898 0.85245 0.74030 0.14062 0.20657 0.20816 0.50799 0.27146 0.51175 0.25142 0.49154 0.17911 0.48638 0.16417 0.48990 0.17689 0.50169 0.18967 0.47433 0.15103 -3.7097 -0.4952 0.6336 3.7958 -60.0847 -50.9842 -67.1819 -5.7814 -1.8765 -1.8903 -0.6677 8.4327 -7.7650 -5.7814 -1.8765 -1.8903 -36.4966 -14.1598 -10.4926 -11.1573 27.4707 7.5698 4.3429 -1.1064 3.4047 -0.8853 -1140.3403 -545.4528 -74.1550 -77.2693 -72.3456 -49.6487 -20.4103 -14.5198 5.4090 -384.4450 -264.4048 -153.9470 5.9696 -1.1998 4.5781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,4,5,2,3,6,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:18ON2N2NNN2C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s2s4s7;s3s5s7;s6s7;s2s3;s10;s11;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.772524 0.000000 6.074297 2.438668 0.000000 4.120012 2.336397 4.160911 0.000000 4.990338 4.180131 2.314091 4.915534 0.000000 1.466358 4.330578 4.903590 2.691130 4.296303 0.000000 3.676994 2.478660 2.466938 2.447204 2.481984 2.437884 0.000000 4.397385 1.380782 2.795882 1.366075 3.738152 2.950461 1.446053 0.000000 4.793092 2.806191 1.377350 3.708402 1.378058 3.748006 1.439449 2.437400 0.000000 2.281141 3.810400 3.793428 2.933679 2.968136 1.328275 1.449821 2.542191 2.526373 0.000000 6.392519 1.356435 1.360256 3.555155 3.551900 5.044658 2.749882 2.319743 2.326289 4.199692 0.000000 2.358555 4.690647 4.145439 4.033407 2.662164 2.081255 2.214343 3.527842 2.771853 1.101573 4.839872 0.000000 7.481495 2.086425 2.087288 4.419404 4.400229 6.118873 3.844839 3.304274 3.306716 5.294636 1.094973 5.915706 0.000000 5.027012 2.478515 4.695108 1.018954 5.769329 3.642874 3.355771 2.048533 4.485864 3.951988 3.825568 5.050905 4.498205 0.000000 3.227268 3.273739 4.767968 1.030620 5.067059 1.895330 2.626241 2.068978 4.041713 2.555199 4.383114 3.625793 5.325375 1.806682 0.000000 5.995025 4.671541 2.423086 5.744952 1.018490 5.310753 3.370683 4.483357 2.046910 3.983251 3.778483 3.650949 4.427444 6.531848 5.991967 0.000000 4.404073 4.861983 3.269724 5.171324 1.014662 3.989760 2.757371 4.168239 2.116002 2.710595 4.423237 2.054612 5.338653 6.109899 5.119147 1.759392 0.000000 0.991235 6.214873 6.819595 4.282404 5.916381 1.947556 4.365836 4.838354 5.599504 3.076402 6.989687 3.322175 8.059314 5.069772 3.285377 6.929057 5.375461 0.000000 1.7964901 0.8474885 0.5758387 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3077 LenP2D= 11103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.69D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -542.853237661330 -542.906653721152 -0.053416059822 -542.981838116719 -0.075184395567 -542.990805561067 -0.008967444347 -543.000140748570 -0.009335187504 -543.001883118453 -0.001742369883 -543.002124361538 -0.000241243085 -543.002128973607 -0.000004612069 -543.002131016897 -0.000002043290 -543.002142549076 -0.000011532179 -543.002142509670 0.000000039406 -543.002142637820 -0.000000128150 -543.002142663490 -0.000000025670 -543.002142670824 -0.000000007334 -543.002142670987 -0.000000000163 -543.002142671007 -0.000000000019 -543.002142671025 -0.000000000018 -543.002142671027 -0.000000000002 -543.002142671 18 5.407470306107e+02 -2.440936313466e+03 7.712284117798e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080522. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45949499e+00 -1.94844898e-01 2.49271425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.045259788 0.001794209 0.001373119 -0.004716310 0.005810619 -0.000397521 0.000977464 -0.004619218 -0.000686759 -0.004430680 -0.002491524 0.000281410 -0.000273220 0.005701187 0.003513057 0.021435929 0.021611966 0.004359013 -0.002840885 0.000117413 -0.001290980 0.017661795 0.008542178 0.002491402 0.015732622 -0.001038259 -0.003558890 0.016224811 -0.010140725 -0.001660194 -0.007059829 -0.004489252 0.001056430 -0.005612645 0.001562787 0.001916231 -0.006268241 -0.001092341 -0.000426685 0.009620774 0.003187463 -0.001059499 -0.009393732 -0.008080905 0.002204614 0.008134693 0.000640038 -0.001878152 -0.011603814 -0.002877493 0.001042204 0.007671053 -0.014138145 -0.007278800 0.045259788 0.009734754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -543.012208427785 -543.012217463038 -0.000009035253 -543.012216408327 0.000001054711 -543.012217741564 -0.000001333237 -543.012217753197 -0.000000011632 -543.012217767255 -0.000000014058 -543.012217767920 -0.000000000665 -543.012217767987 -0.000000000067 -543.012217768002 -0.000000000015 -543.012217768 9 5.406249151669e+02 -2.439448528553e+03 7.705303130083e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080439. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 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 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 -18.811161 -14.061584 -14.027297 -14.013667 -13.989916 -13.988878 -9.996050 -9.990053 -9.957935 -9.956003 -9.929241 -0.990060 -0.913736 -0.872137 -0.838435 -0.805452 -0.776686 -0.710448 -0.617261 -0.587110 -0.545922 -0.531320 -0.505344 -0.480272 -0.468756 -0.438048 -0.420728 -0.407507 -0.396683 -0.381783 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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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13253 0.85923 0.96552 0.93529 0.90514 1.12013 1.35007 0.21953 0.38334 0.55054 1.15973 0.83035 0.88513 0.73641 0.92079 1.11609 0.90196 -0.05299 0.26522 0.31760 1.15972 0.83037 0.88375 0.73604 0.99660 1.03821 0.90724 0.09889 0.12074 0.32189 1.15911 0.83124 0.82549 0.75374 1.01749 0.97163 1.15504 0.20659 0.19366 0.51357 1.15906 0.83135 0.81930 0.73982 0.99697 0.95749 1.20050 0.20353 0.19233 0.53404 1.16014 0.82993 0.91386 0.83249 0.77199 1.08441 0.91985 0.03454 0.27671 0.32669 1.17415 0.81416 0.73876 0.39905 0.88060 0.89049 0.89734 -0.08495 -0.09218 0.26281 1.17444 0.81404 0.77625 0.28595 0.87727 0.89559 0.76326 -0.00885 0.09003 0.18443 1.17445 0.81406 0.77625 0.28309 0.90630 0.86264 0.76408 0.05556 0.00607 0.19294 1.17438 0.81404 0.76641 0.50802 0.90445 0.91718 0.77512 0.04650 0.11568 0.21652 1.17448 0.81425 0.78514 0.46346 0.96392 0.85540 0.73566 0.14830 0.21119 0.20749 0.51174 0.28048 0.51620 0.24393 0.48795 0.18735 0.46700 0.15261 0.48513 0.17506 0.49498 0.19053 0.48490 0.14882 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N C C C C C H H H H H H H -0.421313 -0.080298 -0.093462 -0.627552 -0.634396 -0.150600 0.119770 0.147580 0.164550 -0.238302 -0.359283 0.207776 0.239868 0.324698 0.380386 0.339807 0.314494 0.366277 0.00000 -1.26929919e+00 -3.80510698e-01 -1.94008215e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2262 -0.9672 -0.0493 3.3684 -61.6142 -50.5339 -67.7969 -6.0510 0.0194 -0.4250 -1.6325 9.4477 -7.8152 -6.0510 0.0194 -0.4250 -32.8242 -24.6323 -11.8325 -11.2909 27.7156 -4.9258 5.2861 -0.4094 -2.8840 0.4210 -1184.2006 -542.6315 -69.0838 -77.5405 -7.7732 -29.0708 -0.8838 -13.7623 6.3646 -379.3420 -271.9993 -155.5976 1.3204 -4.2090 9.7440 0 -543.0122178 8.974E-9 5.707E-5 -1.2137186,7.0241612,-5.8104426,-4.4987593,0.0144453,-0.3159925 C01 [X(C5H7N5O1)] -1.2692992 -0.3805107 -0.0194008 @ 0.000045350 -0.000051876 0.000034832 0.000042174 -0.000104108 -0.000046934 -0.000062196 -0.000013146 -0.000069286 -0.000017244 0.000147123 -0.000002239 -0.000012960 -0.000080611 -0.000043084 0.000056200 -0.000010859 -0.000059264 -0.000096359 -0.000002745 0.000030551 -0.000024628 -0.000059787 -0.000012592 0.000031408 -0.000014596 0.000029702 0.000097424 0.000007207 -0.000004032 0.000024905 0.000108311 0.000182413 -0.000021080 0.000024611 -0.000009337 0.000024376 -0.000005889 -0.000068069 0.000018512 -0.000054735 0.000011380 -0.000059924 -0.000043604 -0.000006201 -0.000038141 0.000042765 -0.000010943 0.000064393 0.000027141 0.000029325 -0.000072211 0.000084799 0.000013780 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,4,5,2,3,6,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:18ON2N2NNN2C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s2s4s7;s3s5s7;s6s7;s2s3;s10;s11;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000258151 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H7N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.08639999999997 0 1 AuxInfo=1/0/N:10,11,7,8,9,4,5,2,3,6,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:18ON2N2NNN2C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s2s4s7;s3s5s7;s6s7;s2s3;s10;s11;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6313.inp" -scrdir="/scratch/" chk=000258151-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 000258151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000197 0.000076 0.004630 0.001491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.209844e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.2810599908 124 292 124 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,4,5,2,3,6,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:18ON2N2NNN2C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s2s4s7;s3s5s7;s6s7;s2s3;s10;s11;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.772524 0.000000 6.074297 2.438669 0.000000 4.120012 2.336396 4.160911 0.000000 4.990338 4.180131 2.314091 4.915533 0.000000 1.466359 4.330579 4.903590 2.691130 4.296303 0.000000 3.676994 2.478660 2.466939 2.447204 2.481984 2.437883 0.000000 4.397385 1.380782 2.795882 1.366074 3.738153 2.950461 1.446053 0.000000 4.793092 2.806191 1.377350 3.708401 1.378058 3.748005 1.439448 2.437399 0.000000 2.281141 3.810400 3.793428 2.933679 2.968136 1.328275 1.449821 2.542191 2.526372 0.000000 6.392520 1.356435 1.360257 3.555154 3.551901 5.044659 2.749883 2.319743 2.326290 4.199692 0.000000 2.358554 4.690648 4.145439 4.033406 2.662165 2.081254 2.214342 3.527842 2.771853 1.101572 4.839872 0.000000 7.481495 2.086425 2.087288 4.419404 4.400229 6.118873 3.844839 3.304274 3.306715 5.294636 1.094972 5.915706 0.000000 5.027013 2.478515 4.695109 1.018955 5.769329 3.642875 3.355771 2.048533 4.485864 3.951989 3.825569 5.050905 4.498206 0.000000 3.227268 3.273739 4.767968 1.030621 5.067059 1.895330 2.626241 2.068978 4.041713 2.555199 4.383114 3.625793 5.325375 1.806682 0.000000 5.995026 4.671541 2.423086 5.744952 1.018490 5.310753 3.370683 4.483357 2.046911 3.983251 3.778483 3.650950 4.427444 6.531848 5.991967 0.000000 4.404073 4.861983 3.269724 5.171324 1.014662 3.989760 2.757372 4.168240 2.116002 2.710595 4.423238 2.054613 5.338652 6.109900 5.119148 1.759392 0.000000 0.991235 6.214872 6.819596 4.282404 5.916381 1.947556 4.365836 4.838354 5.599503 3.076402 6.989687 3.322175 8.059314 5.069772 3.285377 6.929057 5.375462 0.000000 C5H7N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.08639999999997 AuxInfo=1/0/N:10,11,7,8,9,4,5,2,3,6,1/E:(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.2/rA:18ON2N2NNN2C3C3C3C3C3HHHHHHH/rB:;;;;s1;;s2s4s7;s3s5s7;s6s7;s2s3;s10;s11;s4;s4;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 1.7964901 0.8474884 0.5758387 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= 3240 NPrTT= 16905 LenC2= 3077 LenP2D= 11103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.69D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -542.866211498408 -542.917293767662 -0.051082269253 -542.984264109114 -0.066970341453 -542.993944772549 -0.009680663435 -543.009376270501 -0.015431497952 -543.011820391203 -0.002444120702 -543.012239924362 -0.000419533158 -543.012247989310 -0.000008064948 -543.012252335517 -0.000004346207 -543.012179376067 0.000072959450 -543.012179299737 0.000000076330 -543.012179509774 -0.000000210037 -543.012179545129 -0.000000035355 -543.012179553267 -0.000000008138 -543.012179553856 -0.000000000589 -543.012179553918 -0.000000000063 -543.012179553936 -0.000000000018 -543.012179553936 0.000000000000 -543.012179554 18 5.406251493218e+02 -2.439448964152e+03 7.705305752851e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31080643. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31072305. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 5.02D+02 1.75D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 1.36D+02 2.00D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 8.31D-01 1.48D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 1.02D-03 4.61D-03. 43 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 1.22D-07 3.63D-05. 10 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 1.48D-11 4.82D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 1.41D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 271 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.196 -3.590 115.503 0.012 -0.001 38.547 338.628 -24.051 255.746 0.064 -0.008 55.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT487.300S 2018-02-22T09:55:19.000+01:00 -18.81116 -14.06157 -14.02728 -14.01366 -13.98991 -13.98888 -9.99603 -9.99005 -9.95794 -9.95599 -9.92923 -0.99006 -0.91373 -0.87213 -0.83843 -0.80545 -0.77668 -0.71044 -0.61726 -0.58710 -0.54592 -0.53131 -0.50534 -0.48027 -0.46875 -0.43805 -0.42072 -0.40750 -0.39668 -0.38178 -0.37493 -0.35688 -0.33313 -0.29211 -0.25329 -0.25118 -0.23952 -0.20740 -0.20079 -0.19245 -0.08375 -0.03204 -0.01376 0.00278 0.04373 0.05599 0.08665 0.10394 0.10478 0.13298 0.15359 0.16168 0.17402 0.18060 0.22178 0.22964 0.24406 0.24501 0.25591 0.27240 0.27663 0.29126 0.29731 0.32117 0.33954 0.36669 0.37252 0.37951 0.38232 0.40493 0.41742 0.42766 0.43705 0.45583 0.47264 0.48183 0.48827 0.50825 0.51162 0.54036 0.55588 0.57311 0.58713 0.62053 0.62931 0.65451 0.66436 0.68472 0.70151 0.71706 0.72307 0.80229 0.82123 0.83794 0.85261 0.90486 0.91599 0.93522 0.97044 0.99012 1.03642 1.05935 1.09501 1.11640 1.16314 1.17611 1.22653 1.31653 1.34181 1.40503 1.47378 1.54866 1.63331 22.31133 22.47748 22.56846 22.59658 22.69652 31.44646 31.45739 31.46947 31.54399 31.57444 41.44159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N C C C C C H H H H H H H -0.421327 -0.080249 -0.093474 -0.627562 -0.634382 -0.150620 0.119892 0.147499 0.164605 -0.238268 -0.359324 0.207754 0.239871 0.324701 0.380359 0.339791 0.314460 0.366275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N N C C C C C -0.055052 -0.080249 -0.093474 0.077498 0.019868 -0.150620 0.119892 0.147499 0.164605 -0.030514 -0.119452 0.00000 1.23708344e+00 4.75449128e-01 -6.76539838e-04 1.53195834e+02 -3.58967904e+00 1.15503299e+02 1.17703914e-02 -1.36685727e-03 3.85472879e+01 -10.2130 -0.0007 -0.0007 -0.0007 7.4026 9.7712 53.6616 155.2041 164.5351 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 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 53.6125 155.2038 164.5351 181.5189 208.2819 313.2602 342.2755 380.7784 381.8456 397.2713 399.0702 489.7287 529.7320 540.3933 548.7136 575.0200 592.9863 678.5477 755.0996 757.3435 795.1602 869.1030 900.0895 910.8986 948.7868 962.0990 1012.5491 1139.6727 1201.3971 1246.9239 1292.3894 1319.9860 1348.5963 1399.0307 1439.2253 1479.9755 1522.6894 1533.7398 1559.1718 1605.4045 1621.3747 3064.7805 3154.2524 3336.3918 3550.9724 3575.2933 3624.9678 3707.4485 3.8482 3.2440 5.4682 6.5075 6.6025 4.4094 2.0638 1.3594 4.5581 4.6507 1.3356 3.3868 2.9146 7.9902 1.1750 6.1643 1.2596 7.7542 1.1001 4.8467 8.2868 8.0200 8.2272 1.5140 1.4501 2.2962 2.2484 2.7154 1.8639 1.4803 3.2097 3.8128 1.6892 2.0348 2.6131 2.7074 4.6039 6.1459 3.1539 1.9823 1.3629 1.0881 1.0920 1.0592 1.0457 1.0675 1.0929 1.1034 0.0065 0.0460 0.0872 0.1263 0.1688 0.2549 0.1425 0.1161 0.3916 0.4325 0.1253 0.4786 0.4819 1.3748 0.2084 1.2009 0.2610 2.1035 0.3696 1.6379 3.0871 3.5692 3.9271 0.7402 0.7691 1.2523 1.3582 2.0780 1.5851 1.3560 3.1587 3.9141 1.8100 2.3465 3.1891 3.4939 6.2893 8.5181 4.5174 3.0101 2.1110 6.0219 6.4013 6.9470 7.7686 8.0399 8.4616 8.9359 7.3286 5.7216 0.9776 0.0003 0.9687 14.8957 6.7722 41.3722 11.4532 1.8055 275.9079 0.8248 14.5769 0.8797 41.0146 2.9265 247.3818 0.1345 96.8931 48.3534 47.4421 22.5636 145.7920 19.0088 9.3076 13.9726 6.2703 16.2196 44.2457 3.8121 12.8453 67.8845 29.4664 90.2233 14.9954 7.4100 193.2747 112.0938 88.5557 530.7008 255.4049 17.7799 25.4016 83.1533 91.8430 77.1758 83.4998 31.8478 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.22 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 -0.22 0.00 0.00 -0.21 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 0.39 0.00 0.00 0.37 0.00 0.00 -0.18 0.00 0.00 -0.29 0.00 0.00 -0.16 0.00 0.00 -0.59 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.29 0.00 0.00 0.09 0.00 0.00 -0.68 0.00 0.00 0.17 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.19 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