Gaussian 09 GINC-KIMIK2020 CBGUSER 000298450 EM64L-G09RevD.01 19-Apr-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 172.1418 0 1 AuxInfo=1/0/N:12,13,8,5,9,10,7,14,11,3,4,6,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2/rA:24N2N1C3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s5;s4;s6;s1s7;s9;s10s12;s2s8;s5;s5;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1168.inp" -scrdir="/scratch/" chk=000298450.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 000298450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 6 11 14 4 5 7 6 9 8 15 16 10 11 17 14 18 19 12 20 13 21 22 13 23 24 1.3927 1.3285 1.1554 1.4381 1.5044 1.3769 1.4253 1.4296 1.5385 1.1117 1.1114 1.4344 1.4317 1.0873 1.4528 1.1167 1.1172 1.3724 1.0901 1.3705 1.0919 1.0982 1.4267 1.0896 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 6 3 3 3 8 8 15 1 1 4 3 3 11 5 5 5 14 14 18 4 4 12 6 6 13 1 1 7 9 9 13 10 10 12 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 5 7 7 6 9 9 8 15 16 15 16 16 4 10 10 11 17 17 14 18 19 18 19 19 12 20 20 13 21 21 7 22 22 13 23 23 12 24 24 118.1762 120.7451 119.0576 120.1957 117.7846 123.8879 118.3274 110.2891 110.6465 110.737 110.3821 109.914 104.748 122.2186 117.7323 120.0491 119.4848 121.7284 118.7868 111.1824 110.0718 110.2898 109.9171 109.9202 105.2986 120.6788 118.9156 120.4048 119.7943 118.0869 122.1187 123.2774 117.0917 119.6308 120.6619 120.776 118.562 120.4875 120.8236 118.6888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 2 2 14 14 8 8 15 15 -1 -2 180.0564 estimate D2E/DX2|estimate D2E/DX2 179.9123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 6 6 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 3 3 3 15 15 15 16 16 16 1 1 4 4 3 3 17 17 4 4 20 20 6 6 21 21 9 9 23 23 1 1 1 1 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 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 6 6 11 11 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 10 7 22 6 9 6 9 8 15 16 8 15 16 11 17 11 17 1 10 1 10 12 20 12 20 14 18 19 14 18 19 14 18 19 13 21 13 21 1 22 1 22 13 23 13 23 12 24 12 24 10 24 10 24 0.022 179.9981 -0.242 179.8415 179.3223 -0.8062 -0.215 179.6565 -83.4711 38.9478 154.6406 96.0609 -141.5202 -25.8274 0.0154 -179.9238 -179.5244 0.5363 0.2042 -179.7714 -179.6747 0.3497 179.798 -0.5278 -0.3312 179.343 177.9271 -60.0292 55.7295 55.3529 177.3966 -66.8447 -59.6991 62.3445 178.1033 179.8967 -0.0438 -0.1266 179.9329 0.2272 -179.8584 -179.8317 0.0827 0.0875 179.9637 -179.5818 0.2944 -0.1246 179.996 179.8134 -0.0659 0.1467 -179.9714 -179.7322 0.1497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5103 LenP2D= 17832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.06D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00607 0.01449 0.01624 0.01692 0.01718 0.01862 0.01936 0.01944 0.01972 0.02070 0.02088 0.02097 0.02168 0.02235 0.02283 0.04240 0.04569 0.05391 0.05841 0.06112 0.07890 0.08910 0.12664 0.14573 0.15965 0.16000 0.16000 0.16001 0.16007 0.16072 0.16305 0.21972 0.22038 0.22263 0.22427 0.23168 0.24277 0.24533 0.24983 0.25142 0.28145 0.31712 0.31888 0.32325 0.32420 0.33056 0.33885 0.34590 0.34778 0.34793 0.34862 0.35085 0.35559 0.37543 0.38653 0.39164 0.40292 0.40777 0.41851 0.45062 0.48359 0.48952 0.49580 0.56636 1.17176 RFO step: Lambda=-9.42109960D-07. 1 2 3 0.00258489 0.00000419 0.00000000 0.00000214 0.00000017 0.00000017 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.63112 2.54273 2.25602 2.73183 2.87096 2.64578 2.74444 2.71110 2.95758 2.08731 2.08592 2.70484 2.70329 2.07065 2.78289 2.09001 2.08992 2.64069 2.07060 2.63856 2.06777 2.07233 2.70336 2.07017 2.06971 2.04440 2.12602 2.05565 2.10106 2.05785 2.15948 2.06584 1.93786 1.94406 1.91789 1.90073 1.89443 1.86686 2.14638 2.04930 2.08750 2.10017 2.10176 2.08126 1.96160 1.91264 1.92236 1.90068 1.90037 1.86346 2.10865 2.09395 2.08052 2.10426 2.04700 2.13192 2.16189 2.02824 2.09305 2.10398 2.09252 2.08667 2.09611 2.09840 2.08867 3.12770 3.14865 0.00454 -3.13516 -0.00618 3.13578 3.10045 -0.04714 -0.00882 3.12677 -1.37926 0.74231 2.80792 1.72919 -2.43243 -0.36682 0.00757 -3.13203 -3.10219 0.04139 0.00294 -3.14059 -3.13298 0.00668 -3.14111 -0.01290 -0.00554 3.12266 3.12569 -1.04165 1.00341 0.97896 3.09479 -1.14333 -1.04759 1.06824 3.11331 3.13754 -0.00134 -0.00222 -3.14110 0.00010 3.14131 3.13972 -0.00225 -0.00010 3.13765 -3.12841 0.00935 -0.00353 -3.14037 3.13522 -0.00162 0.00476 -3.14156 -3.13301 0.00386 -0.00006 -0.00006 -0.00073 0.00000 0.00004 0.00002 0.00003 0.00011 0.00008 0.00005 0.00004 0.00012 0.00011 -0.00001 -0.00012 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00016 0.00000 0.00002 0.00006 -0.00010 0.00003 0.00007 -0.00003 0.00000 0.00002 0.00006 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00009 -0.00003 0.00004 0.00008 0.00004 -0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00006 -0.00003 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00005 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 0.00003 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00011 -0.00019 0.00017 0.00027 0.00000 0.00000 0.00021 0.00015 0.00001 -0.00002 0.00012 0.00013 -0.00004 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00010 0.00000 0.00000 0.00007 0.00004 -0.00002 -0.00002 -0.00004 0.00011 -0.00007 0.00027 0.00006 0.00010 0.00008 -0.00012 -0.00044 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00006 0.00008 -0.00005 0.00007 0.00007 0.00011 -0.00030 0.00006 -0.00001 -0.00005 -0.00003 0.00006 -0.00004 -0.00005 -0.00005 0.00010 -0.00005 0.00007 -0.00002 0.00005 0.00001 -0.00006 0.00009 -0.00011 -0.00007 0.00001 0.00010 -0.00013 -0.00011 -0.00022 -0.00024 -0.00035 -0.00044 -0.00010 -0.00054 -0.00031 0.00003 -0.00041 0.00027 0.00002 0.00015 -0.00011 0.00014 0.00006 0.00024 0.00016 0.00002 -0.00009 -0.00008 -0.00020 -0.00013 -0.00002 -0.00037 -0.00045 -0.00034 -0.00069 0.00010 0.00020 -0.00015 -0.00020 -0.00014 -0.00012 -0.00006 -0.00022 0.00002 0.00003 0.00027 -0.00003 -0.00004 0.00008 0.00007 0.00000 0.00002 -0.00006 -0.00004 0.00007 0.00006 0.00008 0.00007 -0.00016 -0.00001 -0.00053 -0.00019 -0.00016 0.00001 0.00004 0.00006 0.00015 0.00018 0.00015 0.00021 0.00016 -0.00002 -0.00036 0.00004 0.00000 -0.00001 0.00010 0.00002 -0.00003 0.00000 0.00028 -0.00002 0.00006 0.00019 -0.00052 0.00019 0.00031 -0.00007 -0.00006 0.00014 0.00021 0.00001 0.00034 -0.00024 0.00016 -0.00050 -0.00005 0.00015 -0.00011 -0.00011 0.00001 0.00010 -0.00051 -0.00024 0.00013 0.00061 0.00032 -0.00029 0.00001 -0.00021 0.00020 -0.00003 0.00024 -0.00021 -0.00015 -0.00014 0.00029 -0.00011 -0.00004 0.00015 0.00010 -0.00018 0.00009 -0.00112 0.00048 0.00033 -0.00013 -0.00164 0.00034 -0.00077 0.00014 -0.00005 0.00086 0.00417 0.00401 0.00361 0.00343 0.00327 0.00287 -0.00116 -0.00058 -0.00044 0.00014 0.00050 0.00096 -0.00036 0.00010 -0.00074 -0.00072 0.00018 0.00019 -0.00119 -0.00093 -0.00135 -0.00118 -0.00092 -0.00134 -0.00054 -0.00028 -0.00070 0.00021 0.00023 -0.00022 -0.00021 0.00214 0.00008 0.00156 -0.00050 -0.00034 -0.00029 -0.00035 -0.00031 0.00007 -0.00023 0.00005 -0.00024 0.00021 0.00051 0.00017 0.00046 -0.00017 -0.00012 -0.00073 -0.00002 0.00011 0.00001 0.00004 0.00027 0.00030 0.00019 0.00013 0.00033 0.00028 -0.00006 -0.00037 0.00003 -0.00003 -0.00006 0.00008 0.00002 -0.00004 0.00002 0.00038 -0.00002 0.00005 0.00026 -0.00047 0.00017 0.00029 -0.00012 0.00005 0.00008 0.00048 0.00008 0.00044 -0.00016 0.00005 -0.00095 -0.00003 0.00010 -0.00007 -0.00008 0.00004 0.00004 -0.00043 -0.00029 0.00020 0.00068 0.00043 -0.00059 0.00007 -0.00022 0.00015 -0.00005 0.00030 -0.00025 -0.00020 -0.00019 0.00039 -0.00016 0.00003 0.00014 0.00015 -0.00017 0.00003 -0.00104 0.00037 0.00026 -0.00011 -0.00154 0.00021 -0.00087 -0.00007 -0.00029 0.00051 0.00372 0.00391 0.00307 0.00312 0.00331 0.00246 -0.00089 -0.00056 -0.00030 0.00004 0.00064 0.00102 -0.00012 0.00026 -0.00071 -0.00081 0.00009 -0.00001 -0.00132 -0.00095 -0.00172 -0.00162 -0.00125 -0.00203 -0.00044 -0.00007 -0.00084 0.00001 0.00009 -0.00035 -0.00027 0.00192 0.00011 0.00159 -0.00022 -0.00037 -0.00034 -0.00027 -0.00024 0.00007 -0.00020 0.00000 -0.00028 0.00029 0.00056 0.00026 0.00053 2.63095 2.54261 2.25530 2.73180 2.87107 2.64578 2.74448 2.71136 2.95788 2.08750 2.08605 2.70517 2.70358 2.07059 2.78252 2.09004 2.08989 2.64064 2.07068 2.63857 2.06773 2.07234 2.70375 2.07015 2.06976 2.04465 2.12555 2.05581 2.10135 2.05773 2.15953 2.06592 1.93834 1.94414 1.91833 1.90057 1.89448 1.86591 2.14635 2.04940 2.08743 2.10008 2.10180 2.08130 1.96117 1.91234 1.92256 1.90136 1.90080 1.86287 2.10871 2.09373 2.08067 2.10421 2.04730 2.13167 2.16169 2.02806 2.09344 2.10382 2.09255 2.08681 2.09625 2.09822 2.08870 3.12666 3.14902 0.00479 -3.13527 -0.00772 3.13599 3.09958 -0.04721 -0.00911 3.12728 -1.37554 0.74622 2.81098 1.73231 -2.42912 -0.36436 0.00668 -3.13259 -3.10249 0.04143 0.00358 -3.13957 -3.13309 0.00694 3.14136 -0.01371 -0.00545 3.12265 3.12438 -1.04260 1.00169 0.97733 3.09354 -1.14536 -1.04803 1.06817 3.11246 3.13756 -0.00125 -0.00256 -3.14137 0.00202 3.14142 3.14131 -0.00248 -0.00047 3.13731 -3.12867 0.00911 -0.00345 -3.14057 3.13521 -0.00191 0.00504 -3.14100 -3.13275 0.00439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000729 0.000077 0.008822 0.002584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.021860e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 12 13 6 11 14 4 5 7 6 9 8 15 16 10 11 17 14 18 19 12 20 13 21 22 13 23 24 1.3923 1.3456 1.1938 1.4456 1.5192 1.4001 1.4523 1.4346 1.5651 1.1046 1.1038 1.4313 1.4305 1.0957 1.4726 1.106 1.1059 1.3974 1.0957 1.3963 1.0942 1.0966 1.4306 1.0955 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-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 6 4 4 5 3 3 6 3 3 3 8 8 15 1 1 4 3 3 11 5 5 5 14 14 18 4 4 12 6 6 13 1 1 7 9 9 13 10 10 12 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 11 5 7 7 6 9 9 8 15 16 15 16 16 4 10 10 11 17 17 14 18 19 18 19 19 12 20 20 13 21 21 7 22 22 13 23 23 12 24 24 117.1353 121.8121 117.7799 120.3819 117.9059 123.7293 118.3639 111.031 111.3867 109.8871 108.9037 108.5427 106.9629 122.9782 117.4165 119.6052 120.3308 120.4218 119.2473 112.3914 109.586 110.1433 108.9007 108.8832 106.7684 120.8165 119.9742 119.2049 120.5654 117.2842 122.1501 123.8673 116.2098 119.923 120.5495 119.8927 119.5575 120.098 120.2292 119.6722 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 2 14 8 15 -1 179.2038 -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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 11 11 6 6 5 5 7 7 4 4 4 7 7 7 4 4 5 5 3 3 9 9 3 3 6 6 3 3 3 15 15 15 16 16 16 1 1 4 4 3 3 17 17 4 4 20 20 6 6 21 21 9 9 23 1 1 1 1 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 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 6 6 11 11 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 10 7 22 6 9 6 9 8 15 16 8 15 16 11 17 11 17 1 10 1 10 12 20 12 20 14 18 19 14 18 19 14 18 19 13 21 13 21 1 22 1 22 13 23 13 23 12 24 12 24 10 24 10 0.2599 -179.6314 -0.3541 179.6669 177.643 -2.701 -0.5055 179.1505 -79.0257 42.5311 160.8817 99.0754 -139.3678 -21.0172 0.4336 -179.4521 -177.7426 2.3717 0.1686 -179.9424 -179.5063 0.3827 180.0278 -0.7393 -0.3176 178.9152 179.0891 -59.6824 57.491 56.0901 177.3186 -65.508 -60.0226 61.2059 178.3793 179.7681 -0.0765 -0.127 -179.9716 0.0055 179.9838 179.8925 -0.1292 -0.0058 179.7742 -179.2445 0.5355 -0.2021 -179.9299 179.6348 -0.0931 0.2725 -179.9981 -179.5081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:12,13,8,5,9,10,7,14,11,3,4,6,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2/rA:24N2N1C3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s5;s4;s6;s1s7;s9;s10s12;s2s8;s5;s5;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.627243 0.000000 2.839707 4.877047 0.000000 2.467282 5.661004 1.438118 0.000000 4.343941 3.474864 1.504441 2.558053 0.000000 1.392693 7.014530 2.451619 1.425251 3.842961 0.000000 2.429382 5.718208 1.376934 2.426447 2.498609 2.771855 0.000000 5.081041 2.608263 2.497118 3.300716 1.538519 4.540862 3.364060 0.000000 3.746675 5.484514 2.530718 1.429588 3.006240 2.451267 3.761231 3.515563 0.000000 2.419957 8.003335 3.773273 2.477124 5.034533 1.434373 4.206059 5.623205 2.821914 0.000000 1.328523 7.067249 2.426143 2.780091 3.813209 2.334922 1.431672 4.594206 4.206617 3.630363 0.000000 4.198994 6.665207 3.772426 2.435008 4.378393 2.807104 4.860183 4.787610 1.372394 2.428540 4.993500 0.000000 3.674630 7.848850 4.266050 2.829388 5.236755 2.426779 5.041975 5.715121 2.432287 1.370496 4.760260 1.426710 0.000000 6.493064 1.155418 3.785514 4.582271 2.468430 5.904377 4.641558 1.452846 4.533393 6.928774 5.957214 5.763876 6.863440 0.000000 4.860941 3.514312 2.163032 2.745064 1.111713 4.124859 3.337626 2.189597 2.727117 5.125053 4.532555 4.041739 5.085722 2.705877 0.000000 4.842227 3.553473 2.163944 3.444328 1.111411 4.591666 2.642073 2.183372 4.035697 5.877169 4.055529 5.400567 6.197152 2.731710 1.760742 0.000000 3.385781 5.585493 2.157050 3.430527 2.731360 3.857394 1.087307 3.507904 4.677548 5.291018 2.175122 5.858558 6.117462 4.598391 3.675214 2.447893 0.000000 5.000788 3.167708 2.753737 3.714084 2.189392 4.728162 3.186384 1.116732 4.229968 5.900228 4.351225 5.460180 6.194333 2.112641 3.114709 2.542873 3.145706 0.000000 4.968932 3.167566 2.723006 3.028403 2.192549 4.221977 3.756053 1.117205 2.962281 5.093211 4.759763 4.072333 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15975 0.83029 0.88893 0.74870 1.13958 0.94732 0.83988 0.23288 -0.05922 0.27978 1.16035 0.82966 0.94759 0.72533 1.04936 0.86255 0.83593 0.16029 0.20044 0.21224 1.17437 0.81387 0.75949 0.35569 0.90170 0.93753 0.75568 -0.19976 -0.13317 0.18269 1.17430 0.81374 0.75216 0.45676 0.91434 0.92563 0.79091 -0.17435 -0.09639 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-107.7322 -73.5694 -82.7079 15.3078 0.3735 -0.5679 -19.7290 14.4338 5.2952 15.3078 0.3735 -0.5679 -179.5767 8.4716 -0.2044 -8.4612 20.5245 6.4213 9.8565 2.9478 -2.7329 2.8621 -3792.7295 -1011.2300 -167.7164 338.7527 -2.4276 72.1054 10.0008 12.4978 8.7779 -710.3168 -513.1769 -237.2231 -10.8915 0.5910 2.4752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:12,13,8,5,9,10,7,14,11,3,4,6,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2/rA:24N2N1C3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s5;s4;s6;s1s7;s9;s10s12;s2s8;s5;s5;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.765714 0.000000 2.888829 4.980081 0.000000 2.499810 5.772780 1.445621 0.000000 4.407041 3.561840 1.519246 2.591018 0.000000 1.392326 7.145234 2.482777 1.452297 3.897111 0.000000 2.449943 5.843999 1.400085 2.436540 2.533757 2.778255 0.000000 5.155858 2.666404 2.542484 3.322989 1.565086 4.587621 3.453709 0.000000 3.777415 5.601191 2.539932 1.434650 3.045223 2.479322 3.780669 3.517328 0.000000 2.413004 8.124566 3.795172 2.492345 5.082083 1.431342 4.209506 5.648150 2.841038 0.000000 1.345552 7.186760 2.455499 2.796623 3.851400 2.336241 1.430522 4.669776 4.227561 3.632330 0.000000 4.232535 6.798165 3.806967 2.462719 4.442258 2.841540 4.897005 4.804089 1.397394 2.449369 5.027695 0.000000 3.699589 7.979460 4.303861 2.859479 5.300519 2.455788 5.073213 5.738479 2.455885 1.396265 4.790927 1.430558 0.000000 6.593590 1.193836 3.855089 4.649161 2.524702 5.990334 4.740816 1.472642 4.596638 6.999928 6.046500 5.840880 6.940176 0.000000 4.945678 3.585931 2.179914 2.812302 1.104558 4.215698 3.364485 2.188534 2.816878 5.219562 4.576981 4.159224 5.200823 2.743759 0.000000 4.883311 3.622250 2.160425 3.471971 1.103821 4.632389 2.640155 2.183276 4.085496 5.919081 4.061425 5.477593 6.266884 2.767884 1.774795 0.000000 3.416682 5.699488 2.171298 3.443195 2.748136 3.872468 1.095740 3.607522 4.698555 5.303294 2.186028 5.900127 6.155749 4.695074 3.669094 2.412449 0.000000 5.053727 3.203707 2.785761 3.703033 2.198457 4.738437 3.282624 1.105986 4.193304 5.882438 4.423466 5.432533 6.172419 2.108806 3.100660 2.521949 3.280097 0.000000 5.070006 3.203257 2.777081 3.054972 2.205612 4.286518 3.864246 1.105938 2.939434 5.129902 4.865303 4.064078 5.042529 2.108546 2.564739 3.101873 4.275721 1.775407 0.000000 4.685383 4.744042 2.796304 2.197625 2.707778 3.478404 4.178625 3.052301 1.095716 3.936493 4.915202 2.155806 3.443845 3.855531 2.208245 3.754619 4.927488 3.943740 2.502934 0.000000 2.587489 9.135789 4.645257 3.467081 6.025421 2.163783 4.802788 6.599374 3.934788 1.094217 3.927973 3.457075 2.184694 7.990857 6.231585 6.791559 5.865714 6.725662 6.109729 5.030349 0.000000 2.077619 7.950788 3.444972 3.893216 4.726136 3.319232 2.194101 5.510284 5.323524 4.489244 1.096628 6.087194 5.741688 6.839644 5.511451 4.750659 2.512923 5.118991 5.797928 6.001863 4.579324 0.000000 5.327639 6.988988 4.698705 3.454533 5.088688 3.936964 5.883948 5.319683 2.163022 3.435785 6.103895 1.095489 2.189233 6.156601 4.638743 6.141767 6.844243 6.056288 4.496942 2.478022 4.360393 7.171355 0.000000 4.577122 8.915896 5.399104 3.954631 6.369940 3.450445 6.139764 6.751744 3.441338 2.165399 5.758769 2.190277 1.095244 7.909933 6.216407 7.348318 7.228042 7.192866 5.988068 4.337097 2.530032 6.651028 2.513149 0.000000 1.1814838 0.4463126 0.3355594 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5094 LenP2D= 17759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.46D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -571.812994893278 -571.849455128481 -0.036460235203 -571.914370979486 -0.064915851005 -571.719756161388 0.194614818098 -571.970077373554 -0.250321212166 -571.983687872813 -0.013610499259 -571.984175409157 -0.000487536343 -571.984230165438 -0.000054756281 -571.984235155353 -0.000004989916 -571.984272564096 -0.000037408742 -571.984271440406 0.000001123689 -571.984272793013 -0.000001352606 -571.984272799583 -0.000000006571 -571.984272812271 -0.000000012688 -571.984272814570 -0.000000002298 -571.984272814658 -0.000000000088 -571.984272814673 -0.000000000015 -571.984272814667 0.000000000006 -571.984272815 18 5.695562486829e+02 -2.874958221023e+03 9.601178931733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.76532855e-01 3.72213250e-02 3.66013772e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.015433454 -0.005729308 0.002860080 0.078581277 -0.030085033 -0.017772501 0.005348815 -0.011305816 -0.006589981 0.005894826 -0.002760479 -0.000972778 0.001189230 0.000618941 -0.015798388 -0.013271464 0.008894931 0.003873038 -0.009473182 0.014545159 0.003311231 -0.006547737 0.000895195 0.014114319 0.015644634 0.009127638 -0.002714301 -0.001232534 0.020539716 0.001253763 0.009292418 0.008137380 -0.000821472 -0.011579764 -0.012481427 0.001849081 -0.000699202 -0.019394125 -0.000792962 -0.066167662 0.024990663 0.019878870 0.001232503 0.001531080 0.004379256 -0.001966417 -0.001248981 0.004595195 0.004720889 0.002655505 -0.001478792 0.000880681 -0.004378358 -0.004692519 0.004300902 0.003106329 -0.003971822 0.002386111 -0.003329038 -0.000740749 -0.000595912 0.001913236 0.000181681 -0.000818039 -0.000822701 0.000050330 0.001609008 -0.003827891 -0.000632391 -0.003295925 -0.001592617 0.000631812 0.078581277 0.014999244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -571.990038818044 -571.991271497891 -0.001232679846 -571.991282033342 -0.000010535452 -571.991284049424 -0.000002016082 -571.991295596713 -0.000011547289 -571.991384277151 -0.000088680438 -571.991384041092 0.000000236060 -571.991384379578 -0.000000338487 -571.991384398769 -0.000000019191 -571.991384406675 -0.000000007906 -571.991384407113 -0.000000000437 -571.991384407155 -0.000000000043 -571.991384407162 -0.000000000007 -571.991384407 13 5.690180317843e+02 -2.858641188764e+03 9.522813603693e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -14.022358 -14.007871 -9.961009 -9.957589 -9.953854 -9.948451 -9.948242 -9.939189 -9.938577 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0.656813 0.667276 0.709220 0.747237 0.761171 0.793222 0.822473 0.855044 0.890608 0.895481 0.922611 0.936428 0.954315 0.958966 0.977310 1.005142 1.013886 1.063081 1.108908 1.131410 1.146274 1.163211 1.173966 1.228791 1.237350 1.280751 1.312795 1.340958 1.417455 1.448917 1.483714 22.275814 22.451103 22.466694 22.530260 22.558997 22.599664 22.611231 22.633668 22.660998 22.672066 22.729549 22.767154 31.475987 31.536291 22.047963 22.045886 15.957240 15.949684 15.953670 15.954918 15.955153 15.952877 15.956711 15.953746 15.954022 15.955638 15.955762 15.954118 1.803559 2.203438 1.581189 1.495228 1.590819 1.677868 1.646483 1.563306 1.517759 1.545129 1.426929 1.315314 1.260535 1.415377 1.297702 1.007367 1.276904 1.273124 1.202722 1.399368 1.284674 1.138081 1.389031 1.208187 1.438706 1.338484 1.236407 1.926289 1.464091 1.417628 1.259705 1.187584 1.288200 1.884442 1.529960 1.455929 1.553300 1.756162 1.711964 1.645429 1.242077 1.117876 1.323348 1.283954 1.178592 1.482435 1.708201 1.211386 1.091305 1.201528 1.370368 1.349928 1.445908 1.456225 1.293697 1.519011 1.268125 1.267046 1.417713 1.179012 1.105477 1.390572 1.576918 1.562323 1.340006 1.435502 1.507197 1.795747 1.611229 1.791530 1.536025 1.776575 1.782522 1.814793 1.691368 1.912123 1.731776 1.715955 1.588886 1.745168 1.731030 1.843815 1.876501 2.179317 2.237544 2.020874 1.658611 1.492265 1.704283 1.684041 2.105158 2.377038 2.618058 2.395916 1.834110 2.279887 2.708294 2.346594 2.387029 2.232207 2.056186 2.401240 2.234033 2.368498 2.302418 2.385110 3.021937 2.402665 2.877703 3.658089 2.896953 2.904602 2.659901 2.758342 3.003049 2.956516 3.033773 3.030120 2.482433 2.687748 2.856372 2.880873 2.805041 2.651583 2.825096 2.813423 3.286470 3.162389 3.138377 2.888344 3.108739 3.657421 57.411575 57.414596 57.408582 57.408076 57.401520 57.409732 57.401332 57.378185 57.400459 57.398791 57.394146 57.379742 80.060982 80.068830 5.690180317843D+02 PT995.500S 2018-04-19T02:37:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N C C C C C C C C C C C C H H H H H H H H H H -0.007890 0.016260 0.451915 0.245276 -0.601291 -0.072712 -0.361210 -0.443731 -0.378717 -0.310680 -0.384284 -0.271192 -0.215528 -0.157329 0.242794 0.248633 0.242873 0.265576 0.270894 0.239005 0.266725 0.240257 0.235852 0.238503 0.00000 -9.94845 -9.94824 -9.93919 -9.93858 -9.92766 -9.92666 -9.92611 -9.92420 -9.91841 -0.87638 -0.84498 -0.79021 -0.77350 -0.72795 -0.69569 -0.68678 -0.63561 -0.58645 -0.58401 -0.54032 -0.48908 -0.48542 -0.47935 -0.45429 -0.44407 -0.42072 -0.40420 -0.39685 -0.39385 -0.38161 -0.37447 -0.36245 -0.35104 -0.32671 -0.31909 -0.31753 -0.30815 -0.30149 -0.29655 -0.27954 -0.24400 -0.22232 -0.21367 -0.09878 -0.06316 -0.03537 -0.02089 -0.01748 0.02375 0.05978 0.07894 0.09342 0.10001 0.11091 0.11286 0.11886 0.12499 0.13410 0.13827 0.14336 0.15017 0.16578 0.17413 0.18614 0.19204 0.20377 0.21408 0.23007 0.23908 0.24579 0.25229 0.26744 0.27287 0.28426 0.28731 0.30045 0.30568 0.31601 0.32357 0.32726 0.33566 0.34305 0.34882 0.35362 0.36054 0.36215 0.36896 0.38536 0.39245 0.39498 0.39673 0.40586 0.40795 0.43414 0.44796 0.45383 0.45911 0.47232 0.50887 0.52878 0.53620 0.55238 0.55554 0.57471 0.58303 0.60705 0.62119 0.62218 0.63431 0.64657 0.65681 0.66728 0.70922 0.74724 0.76117 0.79322 0.82247 0.85504 0.89061 0.89548 0.92261 0.93643 0.95432 0.95897 0.97731 1.00514 1.01389 1.06308 1.10891 1.13141 1.14627 1.16321 1.17397 1.22879 1.23735 1.28075 1.31279 1.34096 1.41746 1.44892 1.48371 22.27581 22.45110 22.46669 22.53026 22.55900 22.59966 22.61123 22.63367 22.66100 22.67207 22.72955 22.76715 31.47599 31.53629 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 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 -14.02236 -14.00787 -9.96101 -9.95759 -9.95385 -9.94845 -9.94824 -9.93919 -9.93858 -9.92766 -9.92666 -9.92611 -9.92420 -9.91841 -0.87638 -0.84498 -0.79021 -0.77350 -0.72795 -0.69569 -0.68678 -0.63561 -0.58645 -0.58401 -0.54032 -0.48908 -0.48542 -0.47935 -0.45429 -0.44407 -0.42072 -0.40420 -0.39685 -0.39385 -0.38161 -0.37447 -0.36245 -0.35104 -0.32671 -0.31909 -0.31753 -0.30815 -0.30149 -0.29655 -0.27954 -0.24400 -0.22232 -0.21367 -0.09878 -0.06316 -0.03537 -0.02089 -0.01748 0.02375 0.05978 0.07894 0.09342 0.10001 0.11091 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15980 0.83024 0.89190 0.76307 1.12621 0.94336 0.84000 0.23419 -0.05163 0.28172 1.16045 0.82962 0.95441 0.75073 1.03198 0.84927 0.82510 0.16851 0.21652 0.22641 1.17442 0.81390 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0.50419 0.22876 0.50485 0.22172 0.51716 0.24710 0.51130 0.22402 0.51614 0.24245 0.51540 0.25203 0.51497 0.24907 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 N N C C C C C C C C C C C C H H H H H H H H H H -0.018875 -0.012981 0.435823 0.247499 -0.581854 -0.063024 -0.351613 -0.438745 -0.383124 -0.305802 -0.372284 -0.262520 -0.222575 -0.142594 0.242429 0.244089 0.235326 0.267046 0.273422 0.235735 0.264684 0.241410 0.232566 0.235960 0.00000 -7.18466253e-01 1.11420737e-02 3.71903744e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8262 0.0283 0.0095 1.8264 -108.9614 -73.3568 -83.2252 14.9710 -0.0987 -0.6034 -20.4469 15.1576 5.2893 14.9710 -0.0987 -0.6034 -189.9933 7.9884 -0.5873 -8.7077 19.6635 4.8459 9.4570 2.7576 -3.4548 3.4242 -3950.9437 -1023.3203 -173.2255 349.5162 -17.2076 77.6137 14.3691 10.7634 15.7562 -726.4287 -530.9114 -241.6752 -8.3680 -1.4088 4.8050 0 -571.9913844 6.056E-9 1.305E-4 -15.2017719,11.2693332,3.9324386,11.1306067,-0.0733912,-0.4486379 C01 [X(C12H10N2)] -0.7184663 0.0111421 0.003719 @ 0.000116045 -0.000046117 0.000032976 -0.000678874 0.000241164 0.000106075 -0.000066018 0.000086872 -0.000040784 0.000051531 0.000035759 -0.000012105 -0.000114842 0.000025939 0.000124918 0.000037842 0.000157528 -0.000018930 0.000110173 -0.000034523 0.000005870 0.000244941 -0.000141633 0.000008276 -0.000043596 -0.000118046 0.000022006 -0.000104811 -0.000004712 0.000040886 -0.000146998 0.000054099 -0.000054290 0.000138527 -0.000096335 -0.000032021 -0.000096415 0.000064862 0.000011933 0.000559223 -0.000223228 -0.000131150 0.000052041 0.000005950 -0.000087448 0.000052631 -0.000019056 -0.000059393 -0.000003563 -0.000007406 0.000022854 -0.000073016 -0.000005128 0.000011960 -0.000012360 0.000047049 0.000037805 0.000036613 0.000014624 -0.000010269 -0.000005013 -0.000034834 0.000000569 -0.000032893 -0.000002998 0.000018323 -0.000000591 0.000004782 -0.000017743 -0.000020578 -0.000004613 0.000019683 172.1418 AuxInfo=1/0/N:12,13,8,5,9,10,7,14,11,3,4,6,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2/rA:24N2N1C3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s5;s4;s6;s1s7;s9;s10s12;s2s8;s5;s5;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000298450 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:12,13,8,5,9,10,7,14,11,3,4,6,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2/rA:24N2N1C3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s5;s4;s6;s1s7;s9;s10s12;s2s8;s5;s5;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10673.inp" -scrdir="/scratch/" chk=000298450-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 000298450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000677 0.000131 0.020635 0.007326 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.792775e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 765.3504156852 160 376 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:12,13,8,5,9,10,7,14,11,3,4,6,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2/rA:24N2N1C3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s5;s4;s6;s1s7;s9;s10s12;s2s8;s5;s5;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.765714 0.000000 2.888829 4.980081 0.000000 2.499810 5.772780 1.445620 0.000000 4.407041 3.561840 1.519246 2.591018 0.000000 1.392327 7.145234 2.482776 1.452297 3.897111 0.000000 2.449943 5.843999 1.400085 2.436540 2.533758 2.778256 0.000000 5.155858 2.666404 2.542484 3.322989 1.565086 4.587620 3.453708 0.000000 3.777415 5.601191 2.539931 1.434650 3.045222 2.479322 3.780669 3.517328 0.000000 2.413005 8.124566 3.795172 2.492345 5.082083 1.431342 4.209507 5.648150 2.841038 0.000000 1.345552 7.186760 2.455499 2.796622 3.851400 2.336241 1.430522 4.669775 4.227560 3.632330 0.000000 4.232536 6.798164 3.806967 2.462719 4.442258 2.841540 4.897006 4.804089 1.397395 2.449369 5.027694 0.000000 3.699589 7.979460 4.303860 2.859479 5.300519 2.455787 5.073213 5.738479 2.455886 1.396264 4.790927 1.430558 0.000000 6.593589 1.193837 3.855089 4.649160 2.524702 5.990334 4.740815 1.472642 4.596637 6.999928 6.046500 5.840879 6.940176 0.000000 4.945679 3.585931 2.179914 2.812302 1.104557 4.215698 3.364485 2.188534 2.816878 5.219563 4.576981 4.159225 5.200823 2.743758 0.000000 4.883311 3.622250 2.160425 3.471970 1.103821 4.632390 2.640155 2.183276 4.085495 5.919081 4.061425 5.477593 6.266884 2.767884 1.774795 0.000000 3.416682 5.699488 2.171298 3.443195 2.748136 3.872469 1.095740 3.607522 4.698555 5.303295 2.186028 5.900127 6.155748 4.695074 3.669094 2.412449 0.000000 5.053727 3.203707 2.785761 3.703032 2.198456 4.738437 3.282624 1.105986 4.193303 5.882438 4.423465 5.432533 6.172419 2.108805 3.100660 2.521949 3.280096 0.000000 5.070007 3.203257 2.777082 3.054972 2.205612 4.286519 3.864247 1.105938 2.939434 5.129903 4.865303 4.064078 5.042529 2.108545 2.564740 3.101874 4.275721 1.775407 0.000000 4.685383 4.744041 2.796303 2.197626 2.707777 3.478404 4.178625 3.052301 1.095716 3.936493 4.915202 2.155806 3.443844 3.855531 2.208246 3.754619 4.927488 3.943739 2.502934 0.000000 2.587489 9.135790 4.645257 3.467081 6.025421 2.163783 4.802789 6.599374 3.934788 1.094217 3.927973 3.457075 2.184694 7.990857 6.231585 6.791559 5.865714 6.725662 6.109730 5.030349 0.000000 2.077619 7.950788 3.444971 3.893216 4.726136 3.319232 2.194101 5.510284 5.323523 4.489244 1.096628 6.087194 5.741687 6.839644 5.511450 4.750659 2.512922 5.118990 5.797928 6.001862 4.579325 0.000000 5.327640 6.988987 4.698703 3.454533 5.088687 3.936964 5.883947 5.319682 2.163022 3.435784 6.103894 1.095488 2.189233 6.156600 4.638744 6.141766 6.844242 6.056287 4.496941 2.478022 4.360393 7.171354 0.000000 4.577123 8.915896 5.399103 3.954632 6.369940 3.450445 6.139765 6.751744 3.441339 2.165398 5.758769 2.190278 1.095245 7.909933 6.216408 7.348318 7.228042 7.192866 5.988068 4.337097 2.530032 6.651029 2.513149 0.000000 C12H10N2 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 0 172.1418 AuxInfo=1/0/N:12,13,8,5,9,10,7,14,11,3,4,6,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.1,14.2/rA:24N2N1C3C3CC3C3CC3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s5;s4;s6;s1s7;s9;s10s12;s2s8;s5;s5;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1814838 0.4463126 0.3355594 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= 5460 NPrTT= 28290 LenC2= 5094 LenP2D= 17759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.46D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -571.831375262457 -571.854230273404 -0.022855010947 -571.905538864726 -0.051308591322 -571.779162632156 0.126376232570 -571.984894381636 -0.205731749480 -571.990784747937 -0.005890366301 -571.991237490053 -0.000452742117 -571.991300029148 -0.000062539095 -571.991302336941 -0.000002307793 -571.991387210647 -0.000084873705 -571.991386297665 0.000000912981 -571.991387412074 -0.000001114409 -571.991387390561 0.000000021514 -571.991387422580 -0.000000032019 -571.991387425024 -0.000000002444 -571.991387425193 -0.000000000169 -571.991387425200 -0.000000000007 -571.991387425 17 5.690180332088e+02 -2.858641209877e+03 9.522813735580e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.17D-15 1.33D-09 XBig12= 4.48D+02 1.37D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.17D-15 1.33D-09 XBig12= 1.67D+02 3.16D+00. 72 vectors produced by pass 2 Test12= 7.17D-15 1.33D-09 XBig12= 8.85D-01 1.34D-01. 72 vectors produced by pass 3 Test12= 7.17D-15 1.33D-09 XBig12= 1.07D-03 7.53D-03. 51 vectors produced by pass 4 Test12= 7.17D-15 1.33D-09 XBig12= 1.94D-07 4.74D-05. 10 vectors produced by pass 5 Test12= 7.17D-15 1.33D-09 XBig12= 2.89D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.33D-09 XBig12= 3.78D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.749 -7.803 167.065 -14.349 -3.048 68.971 345.240 -12.197 369.002 -47.223 -12.793 112.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1069.200S 2018-04-19T02:42:42.000+02:00 -14.02236 -14.00787 -9.96101 -9.95759 -9.95385 -9.94845 -9.94824 -9.93919 -9.93858 -9.92766 -9.92666 -9.92611 -9.92420 -9.91841 -0.87638 -0.84498 -0.79021 -0.77350 -0.72795 -0.69569 -0.68678 -0.63561 -0.58645 -0.58401 -0.54032 -0.48908 -0.48542 -0.47935 -0.45429 -0.44407 -0.42072 -0.40420 -0.39685 -0.39385 -0.38161 -0.37447 -0.36245 -0.35104 -0.32671 -0.31909 -0.31753 -0.30814 -0.30149 -0.29655 -0.27954 -0.24400 -0.22232 -0.21367 -0.09878 -0.06316 -0.03537 -0.02089 -0.01748 0.02375 0.05978 0.07894 0.09342 0.10001 0.11091 0.11286 0.11886 0.12499 0.13410 0.13827 0.14337 0.15016 0.16578 0.17413 0.18614 0.19204 0.20377 0.21408 0.23007 0.23908 0.24579 0.25230 0.26745 0.27287 0.28427 0.28731 0.30045 0.30567 0.31602 0.32357 0.32726 0.33567 0.34305 0.34882 0.35362 0.36055 0.36215 0.36897 0.38536 0.39244 0.39498 0.39672 0.40587 0.40795 0.43415 0.44796 0.45383 0.45911 0.47232 0.50886 0.52879 0.53619 0.55238 0.55554 0.57471 0.58302 0.60705 0.62119 0.62218 0.63432 0.64657 0.65681 0.66728 0.70921 0.74722 0.76116 0.79321 0.82246 0.85504 0.89061 0.89548 0.92261 0.93643 0.95431 0.95898 0.97732 1.00514 1.01388 1.06308 1.10892 1.13140 1.14628 1.16321 1.17397 1.22879 1.23735 1.28075 1.31279 1.34096 1.41745 1.44892 1.48371 22.27581 22.45110 22.46670 22.53026 22.55900 22.59966 22.61123 22.63367 22.66100 22.67207 22.72955 22.76715 31.47599 31.53629 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 N N C C C C C C C C C C C C H H H H H H H H H H -0.018890 -0.012984 0.435796 0.247366 -0.581853 -0.063003 -0.351625 -0.438727 -0.383029 -0.305787 -0.372246 -0.262511 -0.222568 -0.142592 0.242441 0.244090 0.235321 0.267044 0.273421 0.235731 0.264682 0.241404 0.232563 0.235956 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 N N C C C C C C C C C C C C -0.018890 -0.012984 0.435796 0.247366 -0.095322 -0.063003 -0.116304 0.101737 -0.147298 -0.041105 -0.130842 -0.029948 0.013388 -0.142592 0.00000 7.18531451e-01 -8.50297368e-03 5.07119953e-04 1.77749466e+02 -7.80310260e+00 1.67065381e+02 -1.43487701e+01 -3.04765634e+00 6.89706622e+01 -12.3799 -0.0009 -0.0007 -0.0006 2.9987 5.2669 40.9442 66.2588 77.4682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8787 66.2231 77.3783 150.3948 175.4276 179.2933 272.8024 297.8781 373.1377 422.4574 441.6016 460.1110 470.3977 512.5861 523.8174 576.8889 602.6855 653.2869 705.4048 767.5824 775.6008 799.6424 808.1092 849.9685 859.6673 881.9801 940.2400 962.7187 969.6012 983.3234 999.6279 1006.2801 1020.8928 1055.2325 1077.1773 1143.0671 1161.1095 1177.4775 1219.3037 1246.7154 1259.5523 1274.8558 1277.4727 1329.7002 1343.8672 1379.8398 1387.5871 1430.4463 1452.4551 1454.1104 1490.4901 1511.7584 1553.8464 1587.1208 1621.6838 2196.0176 3001.7029 3017.4676 3052.9200 3080.9852 3121.3248 3127.5689 3141.4389 3146.1174 3157.3738 3173.5067 6.6495 5.3807 2.6035 4.5832 4.3237 6.2897 3.4578 3.9707 3.6627 3.8363 3.4242 4.4618 3.2213 6.6852 6.9663 4.7762 4.8160 3.6567 4.4658 1.2884 1.3832 2.9298 5.2209 3.0770 1.5702 1.7713 4.0881 1.4701 1.4077 2.2845 1.3323 4.2095 2.3916 2.1830 2.6719 1.4018 1.2021 1.1622 1.9845 1.6969 1.4106 1.6532 1.2461 1.4778 2.8945 2.2628 2.5039 2.7435 1.4248 1.7219 1.1512 3.3590 6.8159 6.7177 6.3876 12.4265 1.0590 1.0596 1.1010 1.1039 1.0883 1.0857 1.0898 1.0964 1.0952 1.0995 0.0065 0.0139 0.0092 0.0611 0.0784 0.1191 0.1516 0.2076 0.3005 0.4034 0.3934 0.5565 0.4200 1.0349 1.1262 0.9365 1.0307 0.9195 1.3093 0.4472 0.4903 1.1038 2.0088 1.3098 0.6837 0.8118 2.1294 0.8028 0.7797 1.3015 0.7844 2.5114 1.4686 1.4322 1.8266 1.0791 0.9548 0.9493 1.7383 1.5540 1.3185 1.5831 1.1981 1.5395 3.0799 2.5384 2.8405 3.3075 1.7710 2.1451 1.5068 4.5230 9.6960 9.9700 9.8973 35.3077 5.6219 5.6845 6.0460 6.1738 6.2470 6.2572 6.3365 6.3939 6.4326 6.5240 4.4198 3.5908 4.1582 3.6320 6.7599 0.5241 0.6735 1.3205 1.0183 5.7914 5.3527 5.4029 0.0199 0.2437 2.1843 6.5400 4.7143 1.1489 2.6026 33.8827 41.5679 4.5713 0.5493 12.1947 31.5793 2.2562 1.0942 0.1246 2.4695 0.6424 0.2859 1.4064 6.3872 0.5799 0.9276 4.9116 0.9000 1.2009 0.8426 5.0698 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