Gaussian 09 GINC-KIMIK2030 CBGUSER 000294830 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:7,8,16,14,15,12,13,6,11,9,10,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s1s4s6;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11156.inp" -scrdir="/scratch/" chk=000294830.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 000294830 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 9 10 4 5 10 9 25 6 7 8 9 17 18 19 20 21 22 23 24 11 12 13 14 26 15 27 16 28 16 29 30 1.2066 1.2177 1.424 1.5326 1.4219 1.4344 1.0289 1.5565 1.5261 1.5279 1.5092 1.1072 1.1069 1.0963 1.0948 1.1039 1.0957 1.1042 1.0951 1.4954 1.4014 1.4008 1.3976 1.091 1.3976 1.0913 1.3991 1.0892 1.3991 1.0894 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 5 3 3 9 3 3 3 6 6 7 5 5 5 9 9 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 4 2 2 3 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 10 10 9 25 25 6 7 8 7 8 8 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 6 6 3 11 11 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 109.4721 119.845 122.4746 109.5619 113.7138 119.3992 102.9599 107.3919 110.9624 112.4658 111.0555 111.6204 106.5086 112.1577 112.3542 110.1188 110.7693 105.0022 112.38 111.5487 110.559 108.1656 106.5587 107.3722 112.4049 111.0086 111.5413 106.9384 107.8783 106.7837 121.7305 129.5641 108.6092 118.3828 123.8078 117.4207 118.7712 120.6279 120.541 119.578 120.0261 120.3939 119.5505 120.1983 120.2511 120.0559 119.8823 120.0606 120.0949 119.8513 120.0538 120.1756 119.9145 119.9096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 5 5 10 10 4 4 4 10 10 10 4 4 5 5 3 3 25 25 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 17 17 18 18 2 2 3 3 10 10 13 13 10 10 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 5 5 5 5 5 5 10 10 10 10 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 25 9 25 6 7 8 6 7 8 2 11 2 11 1 6 1 6 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 4 1 4 1 4 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 18.1288 154.6049 167.3824 -56.1415 -14.7478 -133.6285 104.1311 -163.0372 78.0821 -44.1584 -167.4445 19.4364 -22.2881 164.5928 169.6104 -13.6354 35.972 -147.2738 6.3212 -114.2134 127.7734 121.6029 1.0684 -116.9448 -112.4927 126.9727 8.9595 55.9972 177.672 -62.9244 -56.5743 65.1005 -175.4959 177.8279 -60.4973 58.9063 -57.6359 62.093 -178.9506 56.2449 175.9739 -65.0698 -177.382 -57.6531 61.3033 -179.6907 3.8908 -57.8537 125.7278 57.853 -118.5655 -60.4181 116.783 112.294 -70.5049 177.9783 -1.5145 0.7747 -178.7181 -177.6177 2.5178 -0.4663 179.6692 -0.5595 179.8334 178.9314 -0.6757 -0.0572 179.894 179.8072 -0.2415 0.042 -179.7799 179.6484 -0.1735 0.2688 -179.9093 -179.6823 0.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7156 LenP2D= 24098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.92D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00334 0.00389 0.00420 0.00762 0.00857 0.01080 0.01758 0.01932 0.02089 0.02097 0.02104 0.02106 0.02109 0.02111 0.02134 0.02293 0.02742 0.04079 0.04324 0.04783 0.05335 0.05602 0.05614 0.05720 0.05760 0.05794 0.07807 0.08690 0.09606 0.13499 0.15165 0.15666 0.15827 0.15989 0.15998 0.15999 0.16001 0.16002 0.16008 0.16028 0.16035 0.16295 0.17717 0.21668 0.21997 0.22334 0.22995 0.23543 0.23854 0.25104 0.26390 0.26819 0.28299 0.29287 0.29795 0.30834 0.32343 0.32825 0.32895 0.33241 0.33365 0.34103 0.34196 0.34283 0.34404 0.34634 0.34705 0.34841 0.34892 0.34956 0.36672 0.38513 0.39563 0.41595 0.41692 0.43142 0.44586 0.45779 0.46093 0.47014 0.48713 0.86664 0.96274 RFO step: Lambda=-1.35754252D-07. 1 2 0.00095229 0.00000057 0.00000161 0.00000158 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.38035 2.41253 2.69797 2.87752 2.62376 2.62051 1.92952 2.94922 2.92702 2.91262 2.90155 2.08099 2.08931 2.08886 2.08783 2.08229 2.08748 2.08014 2.08827 2.85000 2.68080 2.68594 2.66548 2.06888 2.66941 2.07137 2.67466 2.06986 2.67226 2.06997 2.07024 1.88414 2.16864 2.19488 1.98341 2.09419 2.20312 1.77202 1.90279 1.92927 1.94244 1.95881 1.95025 1.85480 1.96002 1.95124 1.91858 1.89559 1.88285 1.93729 1.91370 1.92098 1.88930 1.90233 1.89957 1.93457 1.93358 1.90337 1.89777 1.89051 1.90330 2.18288 2.25042 1.84985 2.10568 2.11921 2.05824 2.04944 2.14712 2.08318 2.10013 2.06922 2.11369 2.09722 2.09863 2.08663 2.09669 2.09150 2.09496 2.09738 2.08961 2.09616 2.09130 2.09652 2.09528 -0.21712 2.85357 -3.08887 -0.01819 0.34864 -1.70280 2.43013 -3.06792 1.16382 -0.98643 2.81701 -0.33595 -0.00676 3.12347 3.12362 -0.02625 0.05817 -3.09170 -0.35922 -2.45762 1.70627 1.66329 -0.43510 -2.55440 -2.41954 1.76525 -0.35405 1.02659 3.11314 -1.08098 -0.91384 1.17271 -3.02140 -3.11891 -1.03236 1.05671 -0.96343 1.14500 -3.04323 1.00118 3.10961 -1.07862 -3.08590 -0.97746 1.11749 -2.89907 0.25124 -0.77404 2.37627 1.28226 -1.85062 -0.62294 2.42872 2.53010 -0.70142 3.08740 -0.03646 0.03232 -3.09154 -3.06974 0.03121 -0.01974 3.08121 -0.01928 3.13131 3.10412 -0.02848 -0.00587 3.12668 -3.10709 0.02545 -0.00658 -3.13497 3.12601 -0.00239 0.01912 -3.13566 -3.11339 0.01501 -0.00008 -0.00003 -0.00013 -0.00001 -0.00009 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00005 -0.00006 -0.00004 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00005 -0.00006 0.00005 0.00001 -0.00005 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00003 -0.00010 -0.00002 -0.00007 -0.00012 0.00000 0.00003 -0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00009 -0.00006 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00009 0.00003 0.00000 -0.00011 -0.00001 -0.00005 0.00017 -0.00004 -0.00006 -0.00001 -0.00007 0.00002 0.00016 -0.00008 0.00002 -0.00006 0.00006 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00006 0.00000 0.00005 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00005 -0.00013 0.00015 -0.00004 0.00002 -0.00006 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0.00000 0.00006 0.00000 -0.00007 -0.00001 0.00000 0.00012 0.00030 -0.00016 0.00015 0.00009 -0.00027 -0.00002 -0.00028 -0.00010 0.00020 0.00007 0.00010 0.00012 -0.00006 -0.00004 -0.00007 0.00002 0.00004 -0.00005 0.00005 -0.00001 0.00004 0.00002 -0.00005 0.00001 0.00013 -0.00027 0.00011 0.00002 -0.00001 0.00011 0.00005 -0.00016 -0.00011 0.00009 0.00003 -0.00012 0.00015 -0.00001 -0.00001 -0.00008 0.00009 0.00001 0.00005 -0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00030 -0.00016 -0.00065 -0.00111 -0.00047 -0.00057 -0.00044 0.00059 0.00049 0.00062 0.00033 0.00084 -0.00085 -0.00035 0.00024 0.00000 0.00072 0.00047 0.00046 0.00050 0.00053 0.00021 0.00025 0.00027 0.00056 0.00060 0.00062 0.00009 0.00014 0.00010 0.00017 0.00022 0.00018 -0.00017 -0.00011 -0.00015 -0.00057 -0.00033 -0.00044 -0.00062 -0.00038 -0.00049 -0.00022 0.00002 -0.00008 -0.00056 -0.00030 -0.00060 -0.00034 -0.00058 -0.00032 0.00081 0.00103 0.00031 0.00052 0.00024 0.00016 0.00002 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-0.00083 -0.00054 -0.00032 -0.00017 0.00084 0.00098 0.00038 0.00055 0.00052 0.00005 0.00022 0.00019 0.00031 0.00048 0.00045 0.00006 0.00015 0.00008 0.00020 0.00029 0.00022 -0.00002 0.00008 0.00000 -0.00087 -0.00060 -0.00079 -0.00086 -0.00058 -0.00077 -0.00056 -0.00028 -0.00047 0.00000 -0.00015 -0.00010 -0.00025 -0.00019 -0.00034 0.00138 0.00142 0.00108 0.00113 0.00026 0.00013 0.00020 0.00007 -0.00034 -0.00008 -0.00030 -0.00004 0.00001 -0.00005 0.00014 0.00008 0.00019 0.00019 -0.00006 -0.00007 -0.00012 -0.00011 -0.00006 -0.00005 0.00002 0.00001 0.00002 0.00002 2.38021 2.41254 2.69758 2.87746 2.62356 2.62048 1.92951 2.94934 2.92701 2.91259 2.90160 2.08101 2.08928 2.08884 2.08781 2.08233 2.08744 2.08015 2.08828 2.85006 2.68097 2.68579 2.66537 2.06889 2.66947 2.07139 2.67473 2.06985 2.67219 2.06996 2.07023 1.88426 2.16902 2.19463 1.98360 2.09429 2.20275 1.77199 1.90245 1.92935 1.94261 1.95882 1.95034 1.85485 1.95997 1.95136 1.91844 1.89563 1.88283 1.93730 1.91373 1.92093 1.88936 1.90233 1.89951 1.93461 1.93365 1.90311 1.89793 1.89056 1.90324 2.18297 2.25046 1.84972 2.10559 2.11932 2.05822 2.04919 2.14742 2.08313 2.10015 2.06908 2.11382 2.09725 2.09868 2.08656 2.09669 2.09150 2.09496 2.09739 2.08955 2.09621 2.09129 2.09655 2.09528 -0.21670 2.85288 -3.08932 -0.01973 0.34816 -1.70332 2.42968 -3.06740 1.16431 -0.98588 2.81727 -0.33539 -0.00760 3.12293 3.12330 -0.02643 0.05901 -3.09072 -0.35884 -2.45706 1.70679 1.66334 -0.43488 -2.55421 -2.41923 1.76573 -0.35360 1.02665 3.11329 -1.08090 -0.91364 1.17300 -3.02119 -3.11893 -1.03228 1.05671 -0.96430 1.14441 -3.04401 1.00032 3.10903 -1.07939 -3.08646 -0.97775 1.11702 -2.89907 0.25109 -0.77414 2.37602 1.28207 -1.85096 -0.62157 2.43014 2.53118 -0.70029 3.08766 -0.03632 0.03251 -3.09148 -3.07008 0.03113 -0.02004 3.08117 -0.01927 3.13126 3.10426 -0.02840 -0.00567 3.12686 -3.10716 0.02538 -0.00669 -3.13508 3.12595 -0.00244 0.01913 -3.13565 -3.11337 0.01503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000021 0.004159 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.838872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 14 15 15 16 9 10 4 5 10 9 25 6 7 8 9 17 18 19 20 21 22 23 24 11 12 13 14 26 15 27 16 28 16 29 30 1.2596 1.2767 1.4277 1.5227 1.3884 1.3867 1.0211 1.5607 1.5489 1.5413 1.5354 1.1012 1.1056 1.1054 1.1048 1.1019 1.1046 1.1008 1.1051 1.5082 1.4186 1.4213 1.4105 1.0948 1.4126 1.0961 1.4154 1.0953 1.4141 1.0954 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 5 3 3 9 3 3 3 6 6 7 5 5 5 9 9 17 5 5 5 19 19 20 5 5 5 22 22 23 1 1 4 2 2 3 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 10 10 9 25 25 6 7 8 7 8 8 9 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 6 6 3 11 11 12 13 13 14 26 26 15 27 27 16 28 28 16 29 29 15 30 30 107.9533 124.2538 125.7576 113.641 119.988 126.2293 101.5292 109.0217 110.5393 111.2937 112.2315 111.7409 106.2721 112.3007 111.7977 109.9267 108.6093 107.8792 110.9984 109.647 110.0641 108.2492 108.9953 108.8371 110.8428 110.786 109.0553 108.7341 108.3184 109.0509 125.07 128.9394 105.9886 120.6463 121.4217 117.9287 117.4241 123.0208 119.3572 120.3286 118.5577 121.1056 120.1617 120.2427 119.555 120.1316 119.834 120.0324 120.1711 119.7258 120.1011 119.8229 120.1218 120.0509 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 5 5 10 10 4 4 4 10 10 10 4 4 5 5 3 3 25 25 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 17 17 18 18 2 2 3 3 10 10 13 13 10 10 12 12 11 11 26 26 11 11 27 27 12 12 28 28 13 13 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 5 5 5 5 5 5 10 10 10 10 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 25 9 25 6 7 8 6 7 8 2 11 2 11 1 6 1 6 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 4 1 4 1 4 12 13 12 13 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -12.4398 163.4975 -176.9794 -1.0421 19.9759 -97.5635 139.2362 -175.7788 66.6819 -56.5184 161.4026 -19.2484 -0.3874 178.9616 178.9703 -1.5041 3.3331 -177.1413 -20.5819 -140.811 97.7621 95.2998 -24.9294 -146.3563 -138.6295 101.1414 -20.2856 58.8191 178.3697 -61.9353 -52.3592 67.1914 -173.1136 -178.7005 -59.1499 60.5451 -55.2004 65.6038 -174.3641 57.3635 178.1678 -61.8002 -176.8089 -56.0046 64.0274 -166.1044 14.3949 -44.349 136.1502 73.4678 -106.0329 -35.692 139.1552 144.9643 -40.1885 176.895 -2.0889 1.8516 -177.1324 -175.8832 1.788 -1.131 176.5401 -1.1046 179.4106 177.8531 -1.6317 -0.3363 179.1454 -178.0234 1.4583 -0.3768 -179.6206 179.107 -0.1368 1.0954 -179.6603 -178.3844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,6,11,9,10,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s1s4s6;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.719152 0.000000 3.470337 2.269550 0.000000 2.309518 3.549273 1.423961 0.000000 3.642406 2.868662 1.532616 2.414864 0.000000 2.460373 4.323173 2.416926 2.391025 1.556482 0.000000 4.693781 3.111289 2.464965 3.562267 1.526080 2.562600 0.000000 4.594283 2.960063 2.521671 3.360905 1.527884 2.542804 2.526181 0.000000 1.206589 4.573614 2.335164 1.434411 2.456720 1.509238 3.580323 3.482556 0.000000 4.731369 1.217720 1.421916 2.462676 2.590550 3.770590 3.226929 3.016583 3.663779 0.000000 5.109792 2.397005 2.493323 2.853679 3.917708 4.821477 4.630519 4.340270 4.274130 1.495436 0.000000 6.071230 3.068182 3.501084 3.905171 4.931512 5.872861 5.320065 5.506165 5.298979 2.493504 1.401385 0.000000 5.040933 3.450899 3.198849 3.045972 4.536309 5.173167 5.562933 4.740807 4.404978 2.516572 1.400828 2.433375 0.000000 6.837841 4.390366 4.719163 4.837236 6.204728 7.012885 6.683529 6.741777 6.238126 3.779134 2.418801 1.397575 2.803139 0.000000 5.949367 4.663421 4.501631 4.179842 5.897584 6.442556 6.878706 6.134408 5.504935 3.793988 2.418026 2.802275 1.397627 2.425396 0.000000 6.784024 5.042533 5.124837 4.950182 6.611907 7.258100 7.359198 7.006931 6.326333 4.284757 2.790058 2.422637 2.423174 1.399057 1.399077 0.000000 2.825814 4.988520 3.148146 3.176754 2.224531 1.107222 2.586129 3.347986 2.157156 4.519682 5.600144 6.500595 6.087539 7.666322 7.323181 8.027884 0.000000 2.835871 4.951107 3.246478 3.135550 2.226714 1.106861 3.301798 2.565149 2.165108 4.477166 5.523886 6.694135 5.686440 7.801842 6.961392 7.917522 1.756575 0.000000 4.552966 3.635918 2.697407 3.593492 2.191949 2.816527 1.096250 3.493542 3.563998 3.559337 4.780757 5.274932 5.791565 6.591989 7.012604 7.356002 2.548604 3.750664 0.000000 5.201288 4.000782 3.441862 4.423013 2.180546 2.870158 1.094790 2.799222 4.167753 4.231681 5.670492 6.398623 6.537300 7.767090 7.882177 8.420249 2.663421 3.343588 1.774448 0.000000 5.559594 2.486813 2.730748 4.060674 2.175051 3.520552 1.103941 2.775531 4.397269 2.978587 4.400784 4.947042 5.476786 6.343456 6.763429 7.131192 3.674802 4.215555 1.763591 1.771712 0.000000 4.376272 3.404492 2.782339 3.239492 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2.475418 4.369143 3.820982 3.807767 0.000000 5.788064 2.423516 2.821726 4.156700 2.188936 3.532778 2.784185 1.100764 4.545359 2.935787 4.353286 5.230457 5.130162 6.559782 6.478502 7.099239 4.125629 3.694379 3.811380 3.104768 2.586955 1.792485 0.000000 5.335966 4.013890 3.467611 4.424850 2.170001 2.822184 2.823889 1.105067 4.241802 4.185365 5.606349 6.659068 6.164087 7.975908 7.568324 8.375555 3.102850 2.754857 3.820478 2.609536 3.208222 1.791300 1.796371 0.000000 2.722362 3.966239 2.130290 1.021059 3.336574 3.332958 4.045681 4.539456 2.153881 2.732312 2.634704 3.712771 2.539720 4.463817 3.559339 4.401732 4.115629 3.926601 3.707103 5.010743 4.434276 4.555580 4.947518 5.397460 0.000000 6.847230 2.645581 3.916793 4.588823 5.058689 6.239814 5.069656 5.591486 5.906298 2.663748 2.167024 1.094805 3.435419 2.187165 3.920878 3.447945 6.966234 6.888010 5.101617 6.103101 4.417478 5.893265 5.067456 6.579724 4.307136 0.000000 4.389845 3.943058 2.838427 2.662781 4.181894 4.436389 5.337533 4.672522 3.716780 2.813466 2.188847 3.447590 1.096120 3.923556 2.173566 3.439537 5.489047 4.522170 5.436387 6.278025 5.494138 4.217146 4.910307 5.692393 2.392059 4.341955 0.000000 8.141083 4.974045 5.812394 6.070369 7.189695 8.127782 7.391359 7.764640 7.444023 4.674887 3.444884 2.174044 3.923352 1.095322 3.441323 2.180548 8.938701 8.688748 7.274019 8.469166 6.864690 7.840670 7.332978 8.821143 5.427935 2.521190 5.018768 0.000000 6.214271 5.750827 5.131792 4.774741 6.584218 6.825975 7.563809 7.106793 5.851328 4.745121 3.446881 3.921903 2.174801 3.441951 1.095381 2.180194 7.828705 6.944795 7.504070 8.580917 7.587993 6.645367 7.199936 8.155994 4.076225 5.015811 2.496525 4.348136 0.000000 7.879799 6.148102 6.266718 6.139747 7.781998 8.357984 8.389697 8.360657 7.419702 5.438056 3.932970 3.441512 3.442339 2.181674 2.179773 1.095522 9.286725 8.708801 8.249302 9.482398 8.134536 8.134654 8.176650 9.455798 5.336034 4.355876 4.342553 2.513341 2.512107 0.000000 0.9272640 0.3513310 0.2836864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7133 LenP2D= 23964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.277777945712 -724.000849974364 0.276927971348 -724.526428533342 -0.525578558978 -724.598943717880 -0.072515184538 -724.656320369253 -0.057376651374 -724.668292201285 -0.011971832032 -724.669409418016 -0.001117216731 -724.669555191289 -0.000145773272 -724.669579072068 -0.000023880779 -724.669808968898 -0.000229896830 -724.669807431029 0.000001537869 -724.669809563224 -0.000002132195 -724.669809532676 0.000000030548 -724.669809636264 -0.000000103587 -724.669809640745 -0.000000004481 -724.669809640958 -0.000000000214 -724.669809640994 -0.000000000036 -724.669809640990 0.000000000004 -724.669809641 18 7.219031228651e+02 -3.874414972132e+03 1.335418563156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69119321e-01 -6.94547871e-02 1.99507760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015638619 0.071902232 -0.019272749 -0.002430965 -0.074186495 0.021460293 0.013513084 -0.014858456 -0.009533793 -0.017605518 0.009542704 0.007558346 0.001337185 0.004949488 0.003980547 -0.007470980 -0.008283508 0.002759658 0.002473900 -0.009700477 0.009709681 0.007564912 -0.013711361 -0.002858032 0.031323402 -0.052194881 0.010377839 -0.014878732 0.062471619 -0.009476182 -0.010986735 0.000056478 0.000050027 -0.000642650 -0.003891134 0.008345607 -0.003642813 0.001595699 -0.008191849 0.006020728 -0.000115038 0.008503793 0.003336493 0.002885004 -0.010072048 0.010773067 0.004532977 -0.001189882 0.003880018 0.001473449 0.000800475 0.003720573 0.000484763 -0.000015209 -0.000164881 0.006260874 0.001569837 -0.007188409 -0.000983660 -0.002446986 0.000303993 -0.000001352 -0.002118068 0.001483888 0.004839144 -0.005258968 -0.000709927 0.001560817 0.000956143 -0.007464057 0.001233990 0.000630838 -0.001169609 0.002180604 -0.005780221 -0.001535891 -0.001353556 0.002100045 -0.001851185 0.000286445 -0.001864046 0.002602116 0.000229749 0.003301320 0.001407194 0.001230973 -0.003645448 0.003640418 0.001562908 -0.000380967 0.074186495 0.015765985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.690334901932 -724.690387649543 -0.000052747612 -724.690387550425 0.000000099118 -724.690387794485 -0.000000244060 -724.690387902733 -0.000000108248 -724.690387925913 -0.000000023180 -724.690387926506 -0.000000000593 -724.690387926626 -0.000000000120 -724.690387926635 -0.000000000009 -724.690387927 9 7.211796698523e+02 -3.853352428751e+03 1.325200035853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746915 -18.740979 -14.080939 -14.075090 -10.016482 -10.013108 -9.978112 -9.936754 -9.928696 -9.925856 -9.925499 -9.923576 -9.922948 -9.922788 -9.896112 -9.894554 -0.987018 -0.952311 -0.922829 -0.796679 -0.788349 -0.758301 -0.701997 -0.693370 -0.664672 -0.634761 -0.607643 -0.573886 -0.565047 -0.554652 -0.530996 -0.498521 -0.457473 -0.446867 -0.432869 -0.422191 -0.413349 -0.406997 -0.393556 -0.387921 -0.387520 -0.370875 -0.367994 -0.364475 -0.349748 -0.346161 -0.338104 -0.332022 -0.325448 -0.319653 -0.317711 -0.312190 -0.277977 -0.246307 -0.245654 -0.219978 -0.208597 -0.191287 -0.080856 -0.056884 -0.035154 -0.011356 0.039207 0.062454 0.071936 0.086143 0.086563 0.096152 0.108844 0.112369 0.118310 0.120739 0.127968 0.128097 0.130662 0.139938 0.148188 0.151472 0.169394 0.175170 0.179725 0.185981 0.195149 0.203956 0.207274 0.215142 0.222421 0.243504 0.248710 0.252793 0.263868 0.272022 0.276752 0.279008 0.296112 0.309649 0.318654 0.323936 0.325101 0.334563 0.338771 0.339434 0.346685 0.352388 0.366531 0.370310 0.374398 0.381608 0.384042 0.388604 0.399351 0.409491 0.415532 0.437502 0.443996 0.449694 0.462101 0.466733 0.469523 0.486631 0.499214 0.512305 0.524590 0.539470 0.558322 0.567758 0.599521 0.609092 0.622336 0.643816 0.661115 0.683806 0.690369 0.710413 0.736080 0.763276 0.790840 0.804960 0.819072 0.832537 0.858539 0.874123 0.892049 0.904969 0.916421 0.927243 0.942804 0.952931 0.961443 0.972440 0.995631 1.011976 1.030519 1.075865 1.102321 1.107764 1.131449 1.142802 1.146497 1.168796 1.183375 1.215123 1.233900 1.250139 1.266085 1.314335 1.341665 1.439008 1.469739 1.493909 1.672969 1.714657 22.280636 22.404341 22.487312 22.506776 22.538250 22.580751 22.625816 22.636585 22.639972 22.647846 22.663596 22.757913 31.441388 31.485909 41.545690 41.571658 29.117644 29.117434 22.045949 22.044926 15.957721 15.956446 15.961326 15.953714 15.954568 15.955994 15.956009 15.955585 15.954770 15.954489 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6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85917 0.97631 0.85027 1.27980 1.04467 1.04960 0.44256 0.22738 0.37646 1.13252 0.85918 0.96969 0.87925 1.31003 1.02943 1.03455 0.45199 0.24855 0.37291 1.15930 0.83091 0.82706 0.74724 0.98938 0.84881 1.19363 0.09850 0.04890 0.41404 1.15920 0.83107 0.83409 0.70746 1.02926 0.86190 1.19443 0.18712 0.08917 0.44666 1.17449 0.81398 0.74338 0.45998 0.71513 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0.22471 0.50976 0.27304 0.50536 0.21845 0.50949 0.27303 0.48075 0.15779 0.51134 0.22048 0.51485 0.21079 0.51506 0.25016 0.51507 0.24963 0.51507 0.24920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.238757 -0.288091 -0.157773 -0.340357 0.361206 -0.601046 -0.705756 -0.725047 0.174275 0.159910 0.221357 -0.358338 -0.375820 -0.222148 -0.228292 -0.224857 0.256097 0.263291 0.221820 0.218768 0.268870 0.217197 0.276185 0.217482 0.361460 0.268184 0.274361 0.234787 0.235307 0.235724 0.00000 4.89748526e-01 -2.33438663e-01 -5.64466203e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2448 -0.5933 -0.1435 1.3864 -79.5232 -114.6908 -90.4073 15.4695 -0.0749 2.9859 15.3505 -19.8171 4.4665 15.4695 -0.0749 2.9859 54.4994 -26.3730 2.9891 41.1285 -19.8630 14.4708 15.2189 -0.2411 6.5123 -20.6658 -3283.3657 -1276.7924 -499.4185 110.2499 -65.3319 93.2668 190.7905 -86.7349 122.7033 -887.8690 -661.4093 -272.9327 30.5789 -75.6015 -9.4338 0 -724.6903879 8.63E-9 4.64E-5 11.4127572,-14.7334967,3.3207395,11.5011974,-0.0556936,2.2199762 C01 [X(C12H14N2O2)] 0.4897485 -0.2334387 -0.0564466 @ 0.000005579 -0.000077301 0.000005734 -0.000017995 0.000033457 0.000004205 0.000107954 0.000172631 0.000063484 -0.000042964 -0.000210781 -0.000000730 -0.000047978 -0.000071212 -0.000022673 0.000000008 -0.000024700 -0.000033857 0.000022451 0.000038082 0.000022608 0.000050044 -0.000011010 -0.000030075 0.000029730 0.000141307 -0.000013074 -0.000082440 -0.000065335 -0.000010125 -0.000021661 0.000086667 -0.000103787 0.000086534 -0.000004314 0.000037182 -0.000025162 -0.000054739 0.000056013 -0.000049611 -0.000023934 0.000020339 0.000050154 0.000013109 0.000021758 -0.000014106 0.000024755 -0.000040078 0.000003892 0.000000132 0.000003941 0.000004047 0.000005458 0.000001994 0.000000706 -0.000004673 -0.000012163 0.000009974 -0.000009639 0.000002467 0.000005627 -0.000013946 0.000001482 -0.000012863 0.000003604 0.000015344 -0.000005768 -0.000005250 0.000006641 -0.000004549 0.000012296 0.000018152 -0.000022143 0.000024526 -0.000007852 -0.000010515 0.000004201 -0.000000231 -0.000006109 0.000006975 -0.000004229 -0.000000856 0.000006274 -0.000000459 -0.000009337 -0.000001446 -0.000001607 -0.000002643 0.000004805 -0.000000405 204.1405999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,6,11,9,10,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s1s4s6;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000294830 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:7,8,16,14,15,12,13,6,11,9,10,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s1s4s6;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11956.inp" -scrdir="/scratch/" chk=000294830-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 000294830 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000054 0.029939 0.009918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.536867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.2823430821 188 440 188 58 58 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,6,11,9,10,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s1s4s6;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.850260 0.000000 3.559220 2.316178 0.000000 2.348809 3.624539 1.427702 0.000000 3.700806 2.932236 1.522721 2.386889 0.000000 2.524944 4.379203 2.388364 2.335274 1.560660 0.000000 4.411316 3.186759 2.501048 3.256024 1.548914 2.567196 0.000000 4.936971 3.050553 2.518158 3.628376 1.541293 2.575157 2.557988 0.000000 1.259625 4.650204 2.355661 1.386714 2.477115 1.535435 3.341838 3.740303 0.000000 4.807034 1.276658 1.388434 2.489489 2.591779 3.747745 3.188558 3.134167 3.672759 0.000000 5.216904 2.431445 2.482700 2.932542 3.937387 4.809536 4.556742 4.526943 4.302767 1.508154 0.000000 6.381856 2.921753 3.677829 4.140723 5.029609 6.033784 5.324715 5.604818 5.518411 2.501560 1.418620 0.000000 4.998203 3.641947 3.048609 3.023850 4.534041 5.035392 5.453147 5.091416 4.290217 2.575075 1.421337 2.451470 0.000000 7.185188 4.295643 4.883573 5.099640 6.316991 7.182851 6.677041 6.900170 6.478384 3.809520 2.454148 1.410509 2.828042 0.000000 6.001305 4.812539 4.433251 4.251763 5.933766 6.373556 6.784361 6.490391 5.479334 3.858956 2.456255 2.826708 1.412592 2.448201 0.000000 7.020061 5.079909 5.190715 5.146836 6.700978 7.330637 7.311751 7.281921 6.463348 4.342793 2.837450 2.448903 2.450094 1.415366 1.414100 0.000000 2.807868 5.116740 3.291199 3.177414 2.225452 1.101211 2.628845 3.193359 2.173191 4.608318 5.726396 6.862059 6.040390 8.041925 7.360385 8.261630 0.000000 2.942033 4.884985 2.978545 2.966550 2.222497 1.105613 3.467404 2.620409 2.159488 4.270790 5.272931 6.594063 5.297314 7.691126 6.618219 7.704315 1.783992 0.000000 3.979568 3.734604 2.749366 3.064845 2.201828 2.766863 1.105376 3.521162 3.100907 3.492588 4.633481 5.322108 5.488823 6.591081 6.733088 7.209513 2.683710 3.830847 0.000000 4.906408 4.081155 3.462647 4.151269 2.184156 2.865294 1.104830 2.794832 3.940743 4.212363 5.624286 6.402572 6.480170 7.767105 7.835477 8.401101 2.568047 3.632549 1.790915 0.000000 5.310261 2.553224 2.759301 3.782501 2.187326 3.520317 1.101900 2.811207 4.188314 2.937340 4.318718 4.859063 5.427697 6.252884 6.707023 7.058983 3.711215 4.339269 1.796926 1.794711 0.000000 4.943129 3.469030 2.740925 3.694781 2.192582 2.814034 3.520244 1.104649 3.812977 3.346913 4.519925 5.725101 4.802313 6.904467 6.160319 7.093439 3.625294 2.475418 4.369143 3.820982 3.807767 0.000000 5.788064 2.423516 2.821725 4.156700 2.188936 3.532778 2.784185 1.100764 4.545359 2.935787 4.353285 5.230457 5.130161 6.559781 6.478502 7.099238 4.125629 3.694380 3.811380 3.104767 2.586956 1.792485 0.000000 5.335967 4.013890 3.467611 4.424850 2.170001 2.822184 2.823890 1.105066 4.241803 4.185364 5.606349 6.659067 6.164087 7.975908 7.568324 8.375555 3.102850 2.754857 3.820478 2.609536 3.208222 1.791300 1.796371 0.000000 2.722362 3.966239 2.130290 1.021059 3.336575 3.332959 4.045681 4.539456 2.153881 2.732312 2.634704 3.712771 2.539720 4.463817 3.559338 4.401731 4.115630 3.926601 3.707104 5.010743 4.434276 4.555579 4.947518 5.397461 0.000000 6.847229 2.645581 3.916793 4.588823 5.058689 6.239815 5.069655 5.591486 5.906297 2.663748 2.167024 1.094805 3.435419 2.187165 3.920877 3.447944 6.966233 6.888010 5.101617 6.103101 4.417477 5.893265 5.067456 6.579724 4.307135 0.000000 4.389845 3.943058 2.838427 2.662781 4.181894 4.436389 5.337533 4.672522 3.716780 2.813466 2.188847 3.447589 1.096120 3.923556 2.173566 3.439537 5.489046 4.522169 5.436387 6.278025 5.494138 4.217145 4.910306 5.692392 2.392059 4.341954 0.000000 8.141083 4.974045 5.812394 6.070369 7.189696 8.127782 7.391359 7.764640 7.444023 4.674887 3.444884 2.174044 3.923352 1.095322 3.441323 2.180548 8.938701 8.688747 7.274020 8.469166 6.864690 7.840669 7.332977 8.821143 5.427935 2.521190 5.018768 0.000000 6.214271 5.750827 5.131792 4.774741 6.584218 6.825976 7.563809 7.106793 5.851328 4.745121 3.446882 3.921902 2.174801 3.441951 1.095381 2.180194 7.828706 6.944795 7.504071 8.580917 7.587993 6.645367 7.199936 8.155994 4.076226 5.015811 2.496526 4.348136 0.000000 7.879798 6.148103 6.266718 6.139747 7.781999 8.357985 8.389697 8.360657 7.419701 5.438056 3.932970 3.441512 3.442339 2.181675 2.179773 1.095523 9.286725 8.708801 8.249303 9.482399 8.134536 8.134654 8.176650 9.455797 5.336034 4.355875 4.342553 2.513342 2.512107 0.000000 C12H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,6,11,9,10,5,4,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,15.1,16.1/rA:30O1O1NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s5;s5;s1s4s6;s2s3;s10;s11;s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9272641 0.3513310 0.2836864 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= 7750 NPrTT= 39718 LenC2= 7133 LenP2D= 23964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.273551983172 -723.558321620731 0.715230362440 -724.308211415698 -0.749889794967 -724.661702370101 -0.353490954403 -724.666429047312 -0.004726677211 -724.689018537074 -0.022589489763 -724.690143708840 -0.001125171766 -724.690305885940 -0.000162177100 -724.690350653217 -0.000044767277 -724.690354288609 -0.000003635392 -724.690367651628 -0.000013363020 -724.690367811860 -0.000000160231 -724.690367825664 -0.000000013805 -724.690367979901 -0.000000154237 -724.690368027643 -0.000000047742 -724.690368029268 -0.000000001624 -724.690368029518 -0.000000000250 -724.690368029566 -0.000000000048 -724.690368029559 0.000000000007 -724.690368030 19 7.211797620180e+02 -3.853352834154e+03 1.325200361025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 3.46D+02 8.23D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.63D+02 2.03D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 4.48D-01 7.10D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 2.47D-04 1.09D-03. 62 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 3.52D-08 1.45D-05. 8 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 3.90D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.10D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 433 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.016 2.351 149.720 6.591 11.609 98.638 330.000 24.763 334.604 16.821 33.870 169.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1780S 2018-04-17T04:18:36.000+02:00 -18.74690 -18.74097 -14.08092 -14.07509 -10.01647 -10.01309 -9.97811 -9.93676 -9.92870 -9.92586 -9.92550 -9.92358 -9.92296 -9.92278 -9.89611 -9.89455 -0.98701 -0.95230 -0.92282 -0.79668 -0.78834 -0.75830 -0.70200 -0.69337 -0.66467 -0.63476 -0.60764 -0.57388 -0.56504 -0.55465 -0.53099 -0.49852 -0.45747 -0.44686 -0.43287 -0.42219 -0.41335 -0.40700 -0.39355 -0.38792 -0.38752 -0.37087 -0.36799 -0.36447 -0.34975 -0.34616 -0.33810 -0.33202 -0.32545 -0.31965 -0.31771 -0.31219 -0.27797 -0.24631 -0.24566 -0.21997 -0.20859 -0.19128 -0.08085 -0.05689 -0.03515 -0.01134 0.03921 0.06245 0.07195 0.08615 0.08657 0.09616 0.10885 0.11238 0.11832 0.12074 0.12797 0.12810 0.13068 0.13995 0.14820 0.15147 0.16940 0.17520 0.17973 0.18598 0.19515 0.20396 0.20729 0.21515 0.22244 0.24355 0.24872 0.25284 0.26385 0.27203 0.27677 0.27903 0.29612 0.30969 0.31865 0.32395 0.32509 0.33457 0.33879 0.33942 0.34669 0.35240 0.36655 0.37031 0.37441 0.38161 0.38407 0.38861 0.39934 0.40951 0.41556 0.43751 0.44401 0.44973 0.46210 0.46674 0.46953 0.48665 0.49925 0.51232 0.52460 0.53951 0.55835 0.56780 0.59953 0.60909 0.62229 0.64384 0.66108 0.68383 0.69036 0.71041 0.73610 0.76328 0.79083 0.80496 0.81911 0.83254 0.85858 0.87414 0.89205 0.90496 0.91642 0.92725 0.94282 0.95292 0.96143 0.97245 0.99565 1.01198 1.03052 1.07587 1.10232 1.10777 1.13145 1.14280 1.14649 1.16880 1.18334 1.21511 1.23392 1.25014 1.26610 1.31433 1.34166 1.43904 1.46973 1.49394 1.67299 1.71467 22.28064 22.40435 22.48732 22.50678 22.53825 22.58075 22.62582 22.63659 22.63997 22.64785 22.66359 22.75791 31.44139 31.48592 41.54570 41.57167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.238808 -0.288179 -0.157987 -0.340450 0.361242 -0.601000 -0.705896 -0.725044 0.174421 0.160271 0.221263 -0.358355 -0.375723 -0.222131 -0.228337 -0.224819 0.256079 0.263253 0.221828 0.218805 0.268893 0.217190 0.276185 0.217499 0.361448 0.268189 0.274321 0.234787 0.235343 0.235711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.238808 -0.288179 -0.157987 0.020998 0.361242 -0.081668 0.003630 -0.014170 0.174421 0.160271 0.221263 -0.090166 -0.101402 0.012656 0.007006 0.010892 0.00000 -4.81134356e-01 -1.91683750e-01 1.71747709e-01 2.01015673e+02 2.35135188e+00 1.49719982e+02 6.59128673e+00 1.16094755e+01 9.86382973e+01 -8.3113 0.0006 0.0007 0.0008 4.1955 10.2877 47.3676 52.9891 73.9952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.3552 52.9551 73.9937 82.9256 120.9547 184.7154 195.9271 223.0974 238.5123 242.1173 272.2088 310.5005 327.1341 360.0455 378.9559 402.9080 438.1987 443.4432 473.0699 491.4016 538.4301 567.8893 578.5834 613.4959 659.7487 676.1430 707.5062 730.5020 788.0586 822.2125 864.3964 869.2644 887.2168 920.8600 942.8310 946.0489 970.8056 987.5638 989.3186 1004.3838 1016.9836 1026.1972 1083.7915 1108.1242 1122.9429 1155.7450 1173.6508 1175.6440 1190.5528 1232.6830 1248.1493 1266.2378 1287.4594 1311.0760 1320.8230 1375.6552 1380.6257 1391.8360 1432.8157 1433.1058 1449.0537 1457.2283 1471.2667 1479.3570 1481.1056 1496.5805 1544.6466 1589.2372 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