Gaussian 09 GINC-KIMIK2035 CBGUSER 000274690 EM64L-G09RevD.01 9-Mar-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 208.12929999999994 0 1 AuxInfo=1/0/N:14,16,12,9,13,7,8,10,11,15,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s13;s7;s7;s9;s9;s12;s12;s12;s4;s5;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30198.inp" -scrdir="/scratch/" chk=000274690.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 000274690 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 16 16 16 14 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 0 2 2 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 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 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 R32 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 14 14 14 16 16 16 10 11 15 10 15 24 11 15 25 7 8 10 11 9 17 18 12 13 14 19 20 21 22 23 16 26 27 28 29 30 31 32 1.2092 1.2095 1.2109 1.4264 1.4193 1.0338 1.424 1.4192 1.0338 1.5518 1.5355 1.5326 1.5354 1.5339 1.1113 1.1105 1.4915 1.3433 1.5264 1.1086 1.1089 1.1024 1.0983 1.1031 1.4878 1.0981 1.0966 1.0967 1.0968 1.1004 1.1003 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 10 10 15 11 11 15 7 7 7 8 8 10 6 6 6 9 9 17 6 6 12 7 7 7 14 14 19 1 1 4 2 2 5 8 8 8 21 21 22 8 8 16 9 9 9 27 27 28 3 3 4 13 13 13 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 24 24 15 25 25 8 10 11 10 11 11 9 17 18 17 18 18 12 13 13 14 19 20 19 20 20 4 6 6 5 6 6 21 22 23 22 23 23 16 26 26 27 28 29 28 29 29 4 5 5 30 31 32 31 32 32 126.2176 117.3922 116.3741 126.0659 117.4651 116.4624 110.4098 106.7998 108.115 109.7233 106.5501 115.2307 113.2931 108.4142 109.072 110.0632 109.6941 106.0383 116.7225 119.5063 123.7709 110.9154 110.3451 110.3801 109.4192 109.3233 106.3456 117.1266 125.1604 117.7103 117.4672 124.6581 117.8615 111.7994 112.287 111.647 106.4897 106.2942 107.9801 125.3625 120.7904 113.8404 111.8107 111.7567 111.0398 107.5271 107.236 107.2235 122.2976 122.3206 115.3723 113.2904 110.8498 110.8093 107.1993 107.2494 107.1574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 24 24 10 10 24 24 15 15 25 25 11 11 25 25 8 8 8 10 10 10 11 11 11 7 7 10 10 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 17 17 17 18 18 18 6 6 6 13 13 13 6 6 12 12 7 7 7 19 19 19 20 20 20 8 8 8 26 26 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 17 18 9 17 18 9 17 18 12 13 12 13 12 13 1 4 1 4 1 4 2 5 2 5 2 5 14 19 20 14 19 20 14 19 20 21 22 23 21 22 23 16 26 16 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 -175.3308 5.2382 3.1471 -176.2839 -178.0451 3.0505 3.4634 -175.441 175.2703 -5.9891 -3.7563 174.9843 178.4514 -2.6445 -2.5134 176.3908 -179.5312 57.9897 -57.0475 61.2284 -61.2507 -176.2879 -63.3309 174.1901 59.1528 -120.3056 59.5138 -2.8535 176.9659 122.5224 -57.6582 47.3293 -133.2901 -72.355 107.0256 167.416 -13.2035 -48.4289 132.9296 70.2559 -108.3855 -167.7911 13.5674 178.8878 57.4668 -59.7884 -59.5535 179.0255 61.7703 56.7503 -64.6708 178.074 179.9544 -60.4211 61.0177 0.1434 119.768 -118.7932 -179.6825 1.3194 0.1235 -178.8746 -60.5523 60.043 179.7193 61.4111 -177.9937 -58.3173 177.5046 -61.9001 57.7762 0.2297 120.7894 -120.3654 179.2887 -60.1515 58.6937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7733 LenP2D= 25853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.31D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00310 0.00413 0.00431 0.00518 0.00622 0.00713 0.00946 0.01397 0.01404 0.01412 0.01500 0.01864 0.02208 0.02811 0.03126 0.03542 0.03683 0.03932 0.04678 0.04869 0.05053 0.05540 0.05550 0.06979 0.07153 0.07192 0.07286 0.07491 0.08082 0.08354 0.08881 0.12011 0.12414 0.15056 0.15737 0.15878 0.15894 0.15988 0.15999 0.16012 0.16015 0.16024 0.16076 0.16131 0.16234 0.16439 0.18718 0.21932 0.22086 0.22493 0.22947 0.23169 0.24844 0.24984 0.25300 0.26885 0.27675 0.28581 0.28815 0.29158 0.29797 0.31301 0.32516 0.32599 0.32730 0.32943 0.33078 0.33391 0.33520 0.33617 0.33655 0.33716 0.33814 0.33946 0.34044 0.34061 0.34520 0.34910 0.37714 0.38688 0.40547 0.41101 0.42204 0.42340 0.42635 0.59470 0.79010 0.99835 1.00284 RFO step: Lambda=-3.35595958D-07. 1 2 3 0.00220009 0.00000307 0.00000000 0.00000185 0.00000089 0.00000089 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 R32 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 A55 A56 A57 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 2.37473 2.37765 2.37290 2.66482 2.65769 1.93753 2.66278 2.65416 1.93718 2.95031 2.98980 2.91821 2.91089 2.92099 2.08882 2.08781 2.87068 2.57754 2.91801 2.09251 2.09132 2.08021 2.09256 2.08684 2.85693 2.07561 2.09008 2.09036 2.08832 2.08182 2.09305 2.09273 2.21509 2.04257 2.01881 2.21895 2.04120 2.02076 1.90321 1.92496 1.91941 1.87011 1.89186 1.95279 2.00959 1.88357 1.86333 1.90760 1.91320 1.88230 2.01700 2.09707 2.16690 1.94349 1.91360 1.91643 1.90426 1.90572 1.87914 2.09034 2.16142 2.02926 2.08735 2.15983 2.03436 1.94105 1.95231 1.94611 1.87631 1.88619 1.85789 2.22337 2.07067 1.98898 1.93820 1.93772 1.94037 1.88296 1.88136 1.88073 2.14572 2.14728 1.98929 1.98451 1.92715 1.92308 1.88570 1.88020 1.85819 -2.92658 0.28295 0.08464 -2.98902 3.11641 0.01908 0.10366 -2.99367 2.97113 -0.22981 -0.09470 2.98755 3.13744 -0.04845 -0.07915 3.01814 3.10027 0.96445 -1.05506 1.05122 -1.08460 -3.10411 -1.11067 3.03670 1.01719 -1.46522 1.60776 0.61822 -2.59198 2.72858 -0.48162 0.55383 -2.65877 -1.51558 1.55501 2.69628 -0.51631 -0.56520 2.63845 1.51400 -1.56553 -2.71080 0.49285 3.12933 1.02021 -1.04101 -1.03099 -3.14011 1.08186 1.02859 -1.08052 3.14145 2.86950 -1.31541 0.76287 -0.20040 1.89787 -2.30703 -3.08272 0.03774 -0.01593 3.10454 -1.04668 1.04826 -3.14136 1.06790 -3.12035 -1.02678 3.11740 -1.07085 1.02272 -0.04129 2.08149 -2.15392 3.12059 -1.03981 1.00796 -0.00010 -0.00018 -0.00008 -0.00005 0.00000 0.00000 0.00012 -0.00001 0.00000 -0.00004 0.00012 0.00007 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00006 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00010 -0.00012 -0.00008 -0.00004 0.00002 0.00001 0.00013 0.00004 0.00001 -0.00007 0.00022 0.00006 -0.00006 0.00003 0.00001 0.00004 -0.00002 0.00005 -0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00014 0.00003 -0.00008 -0.00011 0.00013 -0.00011 -0.00010 -0.00001 0.00023 -0.00014 0.00006 -0.00006 0.00006 0.00009 0.00015 -0.00017 0.00000 -0.00014 -0.00007 0.00026 -0.00024 0.00010 -0.00005 -0.00001 0.00002 -0.00007 0.00002 0.00004 -0.00002 -0.00003 0.00007 0.00004 -0.00018 -0.00008 0.00012 0.00002 0.00000 0.00001 -0.00008 -0.00009 0.00015 -0.00007 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00006 0.00001 0.00004 -0.00005 -0.00003 -0.00004 -0.00123 -0.00117 -0.00031 -0.00024 0.00051 0.00057 -0.00041 -0.00036 -0.00107 -0.00228 0.00044 -0.00077 0.00136 0.00130 -0.00013 -0.00019 -0.00033 -0.00022 -0.00018 -0.00010 0.00001 0.00005 -0.00018 -0.00007 -0.00003 0.00167 0.00114 0.00153 0.00099 0.00141 0.00088 -0.00009 -0.00015 0.00011 0.00005 0.00016 0.00010 0.00028 0.00155 0.00033 0.00160 0.00017 0.00144 0.00049 0.00044 0.00045 0.00052 0.00047 0.00048 0.00025 0.00020 0.00021 -0.00088 -0.00085 -0.00086 -0.00034 -0.00031 -0.00032 0.00064 0.00018 0.00006 -0.00039 0.00028 0.00031 0.00031 0.00029 0.00031 0.00031 0.00028 0.00031 0.00031 0.00013 0.00012 0.00010 0.00056 0.00055 0.00053 -0.00005 -0.00016 -0.00004 -0.00013 0.00000 -0.00001 0.00026 -0.00001 -0.00001 -0.00016 0.00015 0.00027 -0.00004 0.00006 -0.00001 -0.00001 0.00008 -0.00008 -0.00007 0.00000 0.00006 0.00002 0.00004 0.00003 0.00002 0.00007 0.00006 0.00005 0.00003 0.00002 0.00004 0.00006 0.00033 -0.00015 -0.00007 0.00007 -0.00006 -0.00009 -0.00010 -0.00008 0.00012 0.00025 -0.00047 0.00028 -0.00014 -0.00005 0.00013 -0.00004 0.00013 -0.00003 0.00007 -0.00025 0.00016 -0.00002 0.00003 -0.00004 0.00016 -0.00004 -0.00008 -0.00004 -0.00001 0.00003 -0.00005 0.00016 -0.00006 -0.00009 0.00004 0.00018 0.00006 -0.00001 -0.00019 0.00022 -0.00020 -0.00003 0.00006 0.00004 -0.00007 -0.00002 -0.00003 0.00002 0.00005 0.00013 -0.00007 0.00014 -0.00012 0.00005 0.00001 -0.00004 -0.00004 -0.00118 -0.00103 -0.00013 0.00002 0.00192 -0.00072 0.00088 -0.00175 -0.00219 -0.00141 -0.00093 -0.00015 -0.00061 0.00202 -0.00186 0.00078 -0.00240 -0.00221 -0.00223 -0.00259 -0.00241 -0.00242 -0.00296 -0.00278 -0.00279 -0.00017 -0.00050 -0.00019 -0.00052 0.00002 -0.00031 0.00141 0.00125 0.00143 0.00127 0.00169 0.00153 0.00053 -0.00028 0.00019 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-0.00010 0.00021 -0.00011 0.00008 -0.00004 -0.00007 -0.00008 -0.00242 -0.00220 -0.00044 -0.00023 0.00242 -0.00015 0.00047 -0.00211 -0.00326 -0.00369 -0.00049 -0.00092 0.00075 0.00332 -0.00199 0.00059 -0.00273 -0.00243 -0.00241 -0.00269 -0.00240 -0.00237 -0.00314 -0.00285 -0.00283 0.00150 0.00063 0.00134 0.00048 0.00143 0.00057 0.00132 0.00110 0.00155 0.00132 0.00186 0.00163 0.00081 0.00127 0.00052 0.00098 0.00053 0.00099 0.00175 0.00150 0.00162 0.00159 0.00134 0.00146 0.00134 0.00109 0.00121 -0.00191 -0.00184 -0.00194 -0.00101 -0.00094 -0.00104 0.00032 -0.00024 -0.00062 -0.00118 0.00085 0.00090 0.00091 0.00098 0.00103 0.00104 0.00095 0.00100 0.00101 0.00118 0.00119 0.00107 0.00171 0.00172 0.00160 2.37458 2.37737 2.37278 2.66466 2.65772 1.93752 2.66317 2.65419 1.93718 2.95009 2.99016 2.91854 2.91079 2.92107 2.08882 2.08784 2.87075 2.57752 2.91791 2.09250 2.09140 2.08026 2.09253 2.08688 2.85692 2.07566 2.09015 2.09040 2.08837 2.08187 2.09311 2.09279 2.21556 2.04245 2.01866 2.21892 2.04127 2.02056 1.90301 1.92486 1.91976 1.87023 1.89145 1.95301 2.00950 1.88361 1.86362 1.90739 1.91333 1.88214 2.01700 2.09708 2.16683 1.94357 1.91357 1.91638 1.90444 1.90561 1.87908 2.09035 2.16140 2.02927 2.08737 2.16003 2.03411 1.94088 1.95247 1.94631 1.87637 1.88619 1.85762 2.22350 2.07062 1.98888 1.93828 1.93777 1.94029 1.88294 1.88130 1.88075 2.14575 2.14745 1.98919 1.98472 1.92704 1.92317 1.88566 1.88013 1.85811 -2.92900 0.28075 0.08420 -2.98925 3.11884 0.01893 0.10413 -2.99578 2.96786 -0.23350 -0.09519 2.98663 3.13819 -0.04513 -0.08114 3.01872 3.09754 0.96202 -1.05747 1.04853 -1.08700 -3.10648 -1.11382 3.03385 1.01436 -1.46373 1.60839 0.61956 -2.59150 2.73001 -0.48105 0.55515 -2.65767 -1.51403 1.55633 2.69814 -0.51468 -0.56439 2.63972 1.51453 -1.56455 -2.71028 0.49383 3.13108 1.02171 -1.03939 -1.02940 -3.13877 1.08332 1.02994 -1.07943 -3.14053 2.86759 -1.31725 0.76093 -0.20141 1.89694 -2.30807 -3.08241 0.03751 -0.01656 3.10336 -1.04584 1.04916 -3.14045 1.06888 -3.11931 -1.02573 3.11834 -1.06984 1.02373 -0.04011 2.08268 -2.15286 3.12230 -1.03809 1.00956 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000030 0.007497 0.002200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.305190e-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 R32 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 12 12 12 13 13 14 14 14 16 16 16 10 11 15 10 15 24 11 15 25 7 8 10 11 9 17 18 12 13 14 19 20 21 22 23 16 26 27 28 29 30 31 32 1.2567 1.2582 1.2557 1.4102 1.4064 1.0253 1.4091 1.4045 1.0251 1.5612 1.5821 1.5442 1.5404 1.5457 1.1054 1.1048 1.5191 1.364 1.5441 1.1073 1.1067 1.1008 1.1073 1.1043 1.5118 1.0984 1.106 1.1062 1.1051 1.1017 1.1076 1.1074 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 10 10 15 11 11 15 7 7 7 8 8 10 6 6 6 9 9 17 6 6 12 7 7 7 14 14 19 1 1 4 2 2 5 8 8 8 21 21 22 8 8 16 9 9 9 27 27 28 3 3 4 13 13 13 30 30 31 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 24 24 15 25 25 8 10 11 10 11 11 9 17 18 17 18 18 12 13 13 14 19 20 19 20 20 4 6 6 5 6 6 21 22 23 22 23 23 16 26 26 27 28 29 28 29 29 4 5 5 30 31 32 31 32 32 126.9152 117.0306 115.6693 127.1367 116.9524 115.7811 109.0458 110.2918 109.9742 107.1495 108.3958 111.8869 115.1408 107.9204 106.7612 109.2974 109.6185 107.848 115.5654 120.1533 124.1542 111.3538 109.6413 109.8036 109.1063 109.1899 107.6666 119.7678 123.8402 116.2681 119.5964 123.7491 116.5602 111.2139 111.859 111.5041 107.5044 108.0707 106.4491 127.3895 118.6405 113.9602 111.0504 111.0233 111.1747 107.8859 107.7939 107.7581 122.9406 123.0301 113.978 113.7041 110.4175 110.1845 108.0428 107.7276 106.4664 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 24 24 10 10 24 24 15 15 25 25 11 11 25 25 8 8 8 10 10 10 11 11 11 7 7 10 10 11 11 7 7 8 8 11 11 7 7 8 8 10 10 6 6 6 17 17 17 18 18 18 6 6 6 13 13 13 6 6 12 12 7 7 7 19 19 19 20 20 20 8 8 8 26 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 9 17 18 9 17 18 9 17 18 12 13 12 13 12 13 1 4 1 4 1 4 2 5 2 5 2 5 14 19 20 14 19 20 14 19 20 21 22 23 21 22 23 16 26 16 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 -167.6806 16.2119 4.8493 -171.2582 178.5572 1.0931 5.9394 -171.5247 170.2329 -13.167 -5.4259 171.1741 179.7623 -2.7762 -4.535 172.9265 177.6323 55.259 -60.4505 60.2304 -62.1429 -177.8524 -63.6367 173.99 58.2804 -83.9512 92.1179 35.4215 -148.5094 156.336 -27.5949 31.7319 -152.3365 -86.8364 89.0953 154.4857 -29.5826 -32.3835 151.1723 86.7461 -89.6982 -155.3177 28.2381 179.2971 58.4536 -59.6454 -59.0715 -179.915 61.9859 58.9341 -61.9094 -180.0085 164.4103 -75.3677 43.7091 -11.482 108.74 -132.1832 -176.6271 2.1626 -0.9128 177.8769 -59.9705 60.0607 -179.9866 61.1862 -178.7827 -58.8299 178.6138 -61.355 58.5977 -2.3656 119.2608 -123.4107 178.7968 -59.5768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 208.12929999999994 AuxInfo=1/0/N:14,16,12,9,13,7,8,10,11,15,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s13;s7;s7;s9;s9;s12;s12;s12;s4;s5;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.797217 0.000000 4.556969 4.559360 0.000000 2.251537 4.070522 2.305937 0.000000 4.073860 2.253812 2.306070 2.398938 0.000000 2.438267 2.435643 4.196073 2.533036 2.535499 0.000000 2.891677 2.922049 5.397156 3.656031 3.672851 1.551773 0.000000 3.121979 3.040659 5.044291 3.481196 3.446858 1.535518 2.535294 0.000000 3.352478 3.434133 5.336889 3.820411 3.861933 2.577446 1.533877 3.920132 0.000000 1.209167 3.725855 3.631683 1.426371 2.873975 1.532564 2.476183 2.508969 2.985678 0.000000 3.728260 1.209514 3.628477 2.869288 1.424033 1.535357 2.499380 2.461354 3.035741 2.590773 0.000000 2.989008 4.386423 5.209047 3.540515 4.206259 2.577222 3.659674 1.491499 4.951569 2.726519 3.610733 0.000000 4.384453 2.976293 6.003688 4.698970 4.112534 2.488786 3.042176 1.343295 4.484058 3.766157 2.938077 2.501284 0.000000 4.491610 4.542658 6.822698 5.298335 5.325470 3.921329 2.520737 5.054842 1.526350 4.377117 4.406333 6.111391 5.398108 0.000000 3.585724 3.586013 1.210882 1.419333 1.419201 2.987321 4.205390 3.917990 4.274777 2.537991 2.534082 4.231135 4.902745 5.789986 0.000000 5.506738 4.274062 7.142393 5.915979 5.383349 3.907146 4.437058 2.516171 5.920983 5.022245 4.333157 3.033533 1.487758 6.726180 6.120756 0.000000 2.642677 3.951215 6.079146 4.066885 4.570838 2.175398 1.111266 2.742152 2.181101 2.697917 3.459449 3.548841 3.315928 2.768697 4.893695 4.514531 0.000000 3.936909 2.665997 6.078773 4.559789 4.078464 2.183396 1.110454 2.744528 2.175754 3.447499 2.716986 4.086643 2.721222 2.740155 4.893352 4.039168 1.774792 0.000000 4.020057 2.896571 4.915270 3.866189 3.331670 2.816747 2.182664 4.231555 1.108552 3.365563 2.668937 5.376523 4.695126 2.164199 3.942989 6.169479 3.103529 2.550255 0.000000 2.792539 4.129041 4.963499 3.317561 3.958633 2.835557 2.183351 4.248636 1.108872 2.630140 3.450674 5.002801 5.073928 2.163204 3.990506 6.499787 2.537603 3.099910 1.774930 0.000000 4.022569 5.035835 6.101035 4.595315 5.070138 3.528637 4.500023 2.158911 5.893266 3.827753 4.433914 1.102354 2.649208 6.960895 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3.953620 2.613651 6.192147 4.610400 4.109214 2.157071 1.104821 2.745304 2.180974 3.480446 2.719118 3.744631 3.119355 2.784199 4.954104 4.360761 1.786346 0.000000 3.936173 2.750211 5.551843 4.253265 3.739549 2.864514 2.183122 4.317789 1.107310 3.465580 2.778992 5.309111 4.929951 2.174823 4.459907 6.394616 3.092735 2.527347 0.000000 2.665556 4.028653 5.596729 3.765059 4.300229 2.875949 2.184738 4.300022 1.106676 2.758661 3.528778 4.802496 5.316874 2.175437 4.501883 6.733186 2.525406 3.096098 1.787359 0.000000 4.106229 5.406712 6.307401 4.668861 5.305528 3.559849 4.154395 2.174769 5.617593 3.924463 4.697617 1.100799 2.693771 6.481389 5.351171 2.708324 3.730912 4.341484 6.209020 5.796666 0.000000 2.895454 5.211557 4.932035 3.191680 4.430724 3.030820 4.023426 2.187798 5.231070 2.719697 4.180630 1.107333 3.217180 6.365717 4.069813 3.768500 3.733144 4.586987 5.767290 5.112334 1.780791 0.000000 2.617850 5.079758 6.022673 3.931075 4.993007 2.786988 3.042513 2.181062 4.303192 2.829927 4.262882 1.104308 3.334888 5.119316 4.938961 4.009753 2.365221 3.587718 5.080597 4.303775 1.784769 1.771498 0.000000 2.507755 5.088672 2.538702 1.025294 3.272534 3.435569 4.604883 4.098319 4.884125 2.086613 3.852158 4.164624 5.151615 6.330470 2.068430 6.289812 4.833108 5.505719 5.031398 4.283511 5.158219 3.493063 4.363055 0.000000 5.080731 2.503417 2.539337 3.274641 1.025112 3.433338 4.592673 4.126884 4.896079 3.849465 2.084655 5.371681 4.149574 6.319158 2.067838 5.374706 5.513561 4.765615 4.275035 5.095097 6.123471 5.340334 5.952947 4.100527 0.000000 5.065512 2.364258 5.230700 4.509431 3.249894 2.715745 3.447039 2.122027 4.671438 4.072135 2.421112 3.529471 1.098365 5.691056 4.249396 2.200162 4.048910 2.998206 4.576575 5.323625 3.779732 4.148960 4.215352 5.475662 3.590224 0.000000 5.219907 4.314522 7.893315 6.285781 5.920933 4.280271 2.814588 5.239699 2.198764 5.130648 4.654069 5.995930 5.708073 1.106024 6.708979 6.898228 3.145903 2.592211 2.535144 3.103031 6.639927 6.771626 5.494527 7.040077 6.473935 5.467927 0.000000 4.342213 5.223626 7.925760 5.966588 6.290749 4.287623 2.814957 5.224227 2.198532 4.682128 5.137466 5.551052 6.044644 1.106171 6.737590 7.212177 2.588338 3.148295 3.102725 2.536869 6.254520 6.222283 4.783729 6.526898 7.043302 6.106491 1.788408 0.000000 5.056644 5.099298 7.831250 6.213614 6.207063 4.810096 3.518826 6.072574 2.199631 5.175418 5.191681 6.690788 6.799633 1.105092 6.744646 8.125332 3.796476 3.800685 2.521328 2.520825 7.509247 7.256833 6.081830 6.789954 6.791400 6.606588 1.786490 1.786202 0.000000 5.693552 5.355396 6.719465 5.652616 5.516534 4.354025 5.059910 2.784299 6.586077 5.147142 4.955152 2.757577 2.199629 7.457237 5.872775 1.101654 4.960756 4.856936 6.931074 7.002390 2.014091 3.320707 3.631816 6.302338 6.071929 3.132576 7.359758 7.425689 8.513130 0.000000 6.470228 4.822891 7.323443 6.397106 5.659762 4.589256 4.995186 3.284083 6.459854 5.790741 4.860976 3.875558 2.163491 7.153932 6.402782 1.107593 5.104246 4.418278 6.655043 7.127690 3.369580 4.668268 4.572524 7.222066 6.041625 2.554472 6.800876 7.262856 8.205780 1.787807 0.000000 6.444223 4.840953 6.286669 5.808728 5.013081 4.629037 5.534227 3.302365 6.944159 5.591645 4.652024 3.924633 2.160410 7.938132 5.591615 1.107424 5.779028 5.187142 7.008719 7.455715 3.539553 4.335601 4.905121 6.565061 5.283760 2.539682 7.738786 8.145053 8.929791 1.784093 1.774402 0.000000 0.5313976 0.4757634 0.3782829 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7705 LenP2D= 25705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.499831930830 -762.172004870412 0.327827060418 -762.843678934156 -0.671674063744 -762.986501456124 -0.142822521969 -762.997714961851 -0.011213505727 -763.000719449405 -0.003004487553 -763.000894149638 -0.000174700234 -763.000918835226 -0.000024685587 -763.000922089062 -0.000003253837 -763.000997415497 -0.000075326434 -763.000997689184 -0.000000273687 -763.000997632914 0.000000056270 -763.000997816825 -0.000000183911 -763.000997834518 -0.000000017693 -763.000997834921 -0.000000000402 -763.000997835030 -0.000000000109 -763.000997835010 0.000000000020 -763.000997835029 -0.000000000020 -763.000997835 18 7.601426783307e+02 -4.133570576245e+03 1.434053111952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.38446831e-01 -7.57897527e-03 8.04362253e-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 25 26 27 28 29 30 31 32 8 8 8 7 7 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 1 1 -0.017882668 0.018418137 0.068021996 -0.040179470 0.026010057 -0.054020352 0.058986042 -0.029352412 -0.013164328 -0.007601308 0.001412822 -0.013756076 -0.000970769 -0.001615580 0.015485017 0.004476032 0.006153617 -0.001621060 -0.007978308 0.005931678 0.001975322 0.004776621 -0.003032117 0.005959968 0.003965119 -0.000834817 -0.000324721 0.030491325 -0.019046305 -0.056520845 0.047609758 -0.023432858 0.037487254 -0.008366914 -0.010926386 0.011608204 -0.011691430 0.004981657 -0.010923478 0.002197239 0.006035941 0.000178425 -0.050456204 0.025768542 0.010556598 -0.008490178 -0.008368086 0.001482599 0.003191847 -0.001416845 -0.002063993 0.004104330 -0.002199070 0.000661258 -0.000912896 -0.000143973 -0.000616366 -0.000961159 0.000112494 0.000306261 0.001813355 0.000160012 -0.000458591 0.005966181 -0.002242177 0.000502600 0.002190383 0.000117713 0.001104134 -0.004997200 0.001697895 -0.005690562 -0.002355783 0.000890759 0.007475389 0.003417642 0.000611410 0.001156189 -0.004232682 0.000128093 -0.004610915 -0.002541378 -0.000613466 0.005564013 0.003926355 0.004344475 -0.000329511 -0.001374270 -0.000640083 -0.000289597 -0.004456128 0.002293017 -0.000720931 -0.001663483 -0.001204142 -0.004413903 0.068021996 0.017368331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.016951093103 -763.017170972860 -0.000219879757 -763.017170241169 0.000000731691 -763.017171575805 -0.000001334635 -763.017388969829 -0.000217394025 -763.017389294651 -0.000000324821 -763.017389190480 0.000000104171 -763.017389383009 -0.000000192528 -763.017389396976 -0.000000013967 -763.017389397881 -0.000000000905 -763.017389398009 -0.000000000128 -763.017389397994 0.000000000015 -763.017389397991 0.000000000003 -763.017389398 13 7.593953584248e+02 -4.108672837428e+03 1.422002726347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778241 -18.777686 -18.777290 -14.074449 -14.073758 -10.073698 -10.044058 -10.043790 -9.962994 -9.936679 -9.912936 -9.905158 -9.901392 -9.901020 -9.893284 -9.882231 -1.015983 -0.990013 -0.987425 -0.901542 -0.864070 -0.780777 -0.724394 -0.693350 -0.663653 -0.641496 -0.616940 -0.612459 -0.603790 -0.552601 -0.526920 -0.518388 -0.483609 -0.466131 -0.463427 -0.431433 -0.413363 -0.409969 -0.401900 -0.401007 -0.390524 -0.378087 -0.377583 -0.372852 -0.364806 -0.362554 -0.346076 -0.343810 -0.334949 -0.328835 -0.317930 -0.302649 -0.294232 -0.288321 -0.270474 -0.268562 -0.266747 -0.252254 -0.228701 -0.221320 -0.103005 -0.064186 -0.031183 -0.010603 0.039717 0.063831 0.075652 0.077743 0.088690 0.103039 0.106020 0.116128 0.124160 0.125850 0.129536 0.134313 0.142985 0.143994 0.151146 0.156635 0.159384 0.164403 0.172312 0.181677 0.189249 0.195961 0.199880 0.210355 0.219457 0.220921 0.233883 0.236301 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0.93247 0.17219 0.18740 0.22657 0.51138 0.27560 0.50984 0.26036 0.51416 0.26866 0.51398 0.26391 0.51168 0.26003 0.50819 0.25406 0.50739 0.23658 0.48072 0.15575 0.48062 0.15417 0.51525 0.23922 0.51062 0.27411 0.51061 0.27615 0.51095 0.26968 0.51248 0.26659 0.50621 0.26074 0.50630 0.26165 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 31 32 O O O N N 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 H H -0.213018 -0.216958 -0.222804 -0.368396 -0.368217 -0.003927 -0.384575 0.358639 -0.369354 0.133287 0.119727 -0.818948 -0.263254 -0.701699 0.155530 -0.748414 0.213024 0.229799 0.217178 0.222113 0.228289 0.237754 0.256032 0.363530 0.365205 0.245534 0.215274 0.213243 0.219368 0.220928 0.233056 0.232054 0.00000 -7.40935392e-01 -2.73463875e-01 1.53779660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8833 -0.6951 0.3909 2.0451 -96.4341 -98.1775 -101.7847 8.3248 0.5517 -0.9865 2.3647 0.6213 -2.9859 8.3248 0.5517 -0.9865 -16.6786 9.5727 25.1988 -14.7835 9.6956 27.2766 6.2202 -21.0926 29.1162 -18.9180 -1769.3160 -2006.2323 -1038.0964 103.3269 121.0457 63.6854 -161.6025 -23.5757 -99.0250 -661.2270 -441.4761 -503.9090 -96.3257 51.2742 4.9633 0 -763.0173894 3.682E-9 5.788E-5 1.7580816,0.4618863,-2.219968,6.1892816,0.410152,-0.7334417 C01 [X(C11H16N2O3)] -0.7409354 -0.2734639 0.1537797 @ -0.000016982 -0.000042210 -0.000090756 0.000108745 -0.000107029 0.000108394 -0.000070539 0.000021811 0.000042572 -0.000087280 0.000072044 -0.000028666 0.000010148 -0.000131379 0.000025433 0.000064094 0.000127979 -0.000058223 -0.000029000 -0.000072153 -0.000018496 -0.000046402 -0.000142718 -0.000075884 -0.000012580 0.000051722 0.000000386 0.000118073 0.000014903 0.000158551 -0.000170317 0.000213989 -0.000088052 -0.000017553 0.000041501 -0.000017665 0.000007123 -0.000036922 0.000027666 0.000016608 -0.000047416 0.000006919 0.000181195 -0.000016906 -0.000049831 0.000028958 0.000013664 0.000009100 -0.000019928 0.000004941 -0.000003231 -0.000007511 -0.000000706 -0.000002180 0.000004893 -0.000007663 0.000008109 0.000017179 -0.000008965 0.000017948 -0.000023179 0.000007983 -0.000013004 0.000000332 0.000007905 0.000020839 0.000021251 0.000000991 0.000033089 -0.000006593 0.000002951 0.000009917 0.000008213 -0.000004034 0.000006126 -0.000034465 0.000040833 0.000006233 -0.000020584 0.000006691 -0.000013105 -0.000012396 0.000005983 0.000013286 0.000006558 0.000010042 -0.000011340 -0.000018072 -0.000010712 0.000006764 -0.000008665 0.000004373 -0.000023147 0.000008672 -0.000021492 -0.000007755 208.12929999999994 AuxInfo=1/0/N:14,16,12,9,13,7,8,10,11,15,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s13;s7;s7;s9;s9;s12;s12;s12;s4;s5;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000274690 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:14,16,12,9,13,7,8,10,11,15,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s13;s7;s7;s9;s9;s12;s12;s12;s4;s5;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31044.inp" -scrdir="/scratch/" chk=000274690-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 000274690 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 16 16 16 14 14 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 0 2 2 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 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 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| 0.000337 0.000076 0.096933 0.030413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.088830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.2573441147 192 448 192 60 60 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 32 32 32 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 0 0 208.12929999999994 AuxInfo=1/0/N:14,16,12,9,13,7,8,10,11,15,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s13;s7;s7;s9;s9;s12;s12;s12;s4;s5;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.774336 0.000000 4.640392 4.641516 0.000000 2.308110 4.075542 2.339923 0.000000 4.067160 2.306472 2.339244 2.357131 0.000000 2.474918 2.471693 4.221159 2.510137 2.509845 0.000000 2.897033 2.888365 5.613670 3.790306 3.780506 1.561239 0.000000 3.247765 3.266542 4.812983 3.281266 3.309059 1.582133 2.559826 0.000000 3.277530 3.333309 5.877767 4.178638 4.180736 2.622445 1.545720 3.981496 0.000000 1.256654 3.714359 3.657644 1.410162 2.828544 1.544249 2.548413 2.515689 3.102407 0.000000 3.710518 1.258197 3.657436 2.831966 1.409085 1.540377 2.540322 2.532605 3.128090 2.555567 0.000000 3.040196 4.736584 5.466073 3.650990 4.473301 2.623958 3.343124 1.519100 4.720664 2.830555 3.886210 0.000000 4.586833 3.157102 5.300763 4.273944 3.602161 2.555692 3.377558 1.363978 4.791938 3.734850 2.837785 2.548461 0.000000 4.442797 4.457974 7.418587 5.679694 5.666802 3.976245 2.551830 5.106272 1.544145 4.516574 4.519395 5.715733 5.815554 0.000000 3.624695 3.626343 1.255686 1.406387 1.404519 2.970751 4.361751 3.691452 4.709560 2.519697 2.519488 4.445359 4.292663 6.253204 0.000000 5.773623 4.532372 6.391393 5.512381 4.935125 4.007684 4.719816 2.578833 6.199542 5.043221 4.317289 3.135419 1.511825 7.093267 5.523008 0.000000 2.692087 3.936074 6.233525 4.165447 4.625829 2.172849 1.105357 2.719381 2.177230 2.778291 3.481875 2.986085 3.702468 2.780547 4.992913 4.845798 0.000000 3.953620 2.613651 6.192147 4.610399 4.109215 2.157071 1.104820 2.745305 2.180973 3.480446 2.719118 3.744631 3.119356 2.784199 4.954104 4.360762 1.786346 0.000000 3.936173 2.750211 5.551843 4.253265 3.739550 2.864515 2.183123 4.317790 1.107311 3.465581 2.778992 5.309111 4.929952 2.174824 4.459907 6.394617 3.092735 2.527347 0.000000 2.665555 4.028653 5.596729 3.765058 4.300229 2.875949 2.184739 4.300022 1.106677 2.758661 3.528778 4.802496 5.316875 2.175437 4.501882 6.733186 2.525406 3.096098 1.787359 0.000000 4.106229 5.406712 6.307401 4.668861 5.305529 3.559849 4.154395 2.174768 5.617593 3.924463 4.697617 1.100799 2.693771 6.481388 5.351171 2.708324 3.730912 4.341484 6.209020 5.796666 0.000000 2.895454 5.211558 4.932035 3.191680 4.430724 3.030819 4.023426 2.187799 5.231070 2.719696 4.180630 1.107334 3.217181 6.365717 4.069813 3.768500 3.733145 4.586988 5.767290 5.112334 1.780791 0.000000 2.617850 5.079758 6.022672 3.931075 4.993008 2.786988 3.042513 2.181062 4.303192 2.829927 4.262882 1.104308 3.334889 5.119316 4.938961 4.009753 2.365221 3.587718 5.080597 4.303775 1.784769 1.771498 0.000000 2.507755 5.088673 2.538702 1.025295 3.272534 3.435570 4.604884 4.098320 4.884125 2.086613 3.852158 4.164624 5.151616 6.330470 2.068430 6.289812 4.833108 5.505719 5.031397 4.283510 5.158219 3.493063 4.363055 0.000000 5.080731 2.503417 2.539337 3.274640 1.025111 3.433338 4.592673 4.126884 4.896079 3.849465 2.084654 5.371681 4.149574 6.319158 2.067838 5.374706 5.513561 4.765615 4.275035 5.095097 6.123471 5.340334 5.952947 4.100527 0.000000 5.065512 2.364259 5.230700 4.509431 3.249895 2.715745 3.447039 2.122027 4.671438 4.072136 2.421112 3.529471 1.098365 5.691056 4.249396 2.200163 4.048910 2.998206 4.576576 5.323625 3.779732 4.148960 4.215352 5.475662 3.590224 0.000000 5.219907 4.314522 7.893314 6.285781 5.920933 4.280271 2.814588 5.239699 2.198763 5.130648 4.654069 5.995930 5.708073 1.106024 6.708978 6.898228 3.145903 2.592211 2.535144 3.103031 6.639927 6.771626 5.494528 7.040077 6.473934 5.467927 0.000000 4.342213 5.223626 7.925760 5.966587 6.290750 4.287623 2.814957 5.224227 2.198531 4.682129 5.137467 5.551052 6.044645 1.106170 6.737590 7.212177 2.588338 3.148294 3.102725 2.536869 6.254520 6.222283 4.783729 6.526898 7.043302 6.106491 1.788408 0.000000 5.056644 5.099298 7.831250 6.213615 6.207064 4.810097 3.518826 6.072575 2.199631 5.175419 5.191682 6.690788 6.799633 1.105092 6.744646 8.125333 3.796476 3.800685 2.521328 2.520825 7.509247 7.256834 6.081830 6.789954 6.791400 6.606589 1.786491 1.786201 0.000000 5.693551 5.355396 6.719465 5.652616 5.516533 4.354024 5.059909 2.784298 6.586077 5.147142 4.955152 2.757576 2.199629 7.457237 5.872774 1.101653 4.960756 4.856936 6.931074 7.002389 2.014090 3.320707 3.631816 6.302338 6.071929 3.132575 7.359757 7.425689 8.513130 0.000000 6.470229 4.822892 7.323443 6.397106 5.659763 4.589256 4.995186 3.284083 6.459855 5.790742 4.860976 3.875557 2.163491 7.153933 6.402782 1.107593 5.104246 4.418279 6.655043 7.127691 3.369581 4.668268 4.572525 7.222067 6.041626 2.554472 6.800877 7.262857 8.205781 1.787807 0.000000 6.444223 4.840955 6.286669 5.808728 5.013082 4.629038 5.534227 3.302364 6.944159 5.591645 4.652025 3.924632 2.160410 7.938132 5.591615 1.107424 5.779028 5.187143 7.008720 7.455716 3.539553 4.335601 4.905121 6.565062 5.283761 2.539683 7.738786 8.145054 8.929792 1.784093 1.774402 0.000000 C11H16N2O3 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 0 0 208.12929999999994 AuxInfo=1/0/N:14,16,12,9,13,7,8,10,11,15,6,4,5,1,2,3/E:(8,9)(12,13)(14,15)/CRV:5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:32O1O1O1NNCCC3CC3C3CC3CC3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s4s6;s2s5s6;s8;s8;s9;s3s4s5;s13;s7;s7;s9;s9;s12;s12;s12;s4;s5;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5313975 0.4757634 0.3782829 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= 8256 NPrTT= 42000 LenC2= 7705 LenP2D= 25705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.46D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -762.509013778897 -762.609721237757 -0.100707458860 -762.803807864459 -0.194086626701 -761.713767477967 1.090040386492 -762.942071813781 -1.228304335814 -762.989277886841 -0.047206073060 -763.016078884716 -0.026800997875 -763.017047751473 -0.000968866757 -763.017087370788 -0.000039619315 -763.017089946728 -0.000002575940 -763.017336057284 -0.000246110556 -763.017335726943 0.000000330341 -763.017336477958 -0.000000751015 -763.017336614654 -0.000000136697 -763.017336648707 -0.000000034052 -763.017336650636 -0.000000001929 -763.017336650762 -0.000000000126 -763.017336650871 -0.000000000110 -763.017336650860 0.000000000011 -763.017336651 19 7.593957366243e+02 -4.108673580899e+03 1.422003163509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256527. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.08D+02 8.53D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 1.19D+02 2.28D+00. 96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 3.71D-01 9.09D-02. 96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 3.48D-04 3.02D-03. 57 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 5.33D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 3.59D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 1.29D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 450 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.545 7.025 143.151 6.862 -8.305 134.258 252.414 37.261 237.016 25.803 -33.664 279.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2073.600S Fri Mar 9 19:45:46 2018 -18.77824 -18.77768 -18.77729 -14.07445 -14.07376 -10.07370 -10.04405 -10.04378 -9.96297 -9.93665 -9.91292 -9.90514 -9.90140 -9.90102 -9.89327 -9.88223 -1.01598 -0.99001 -0.98742 -0.90154 -0.86407 -0.78076 -0.72439 -0.69334 -0.66365 -0.64150 -0.61694 -0.61245 -0.60379 -0.55260 -0.52692 -0.51838 -0.48360 -0.46613 -0.46342 -0.43143 -0.41336 -0.40997 -0.40190 -0.40100 -0.39052 -0.37808 -0.37758 -0.37285 -0.36481 -0.36255 -0.34607 -0.34381 -0.33495 -0.32883 -0.31793 -0.30264 -0.29423 -0.28832 -0.27047 -0.26856 -0.26675 -0.25225 -0.22870 -0.22131 -0.10300 -0.06419 -0.03117 -0.01060 0.03971 0.06383 0.07565 0.07775 0.08870 0.10303 0.10604 0.11613 0.12417 0.12586 0.12957 0.13432 0.14300 0.14402 0.15115 0.15664 0.15939 0.16440 0.17231 0.18168 0.18925 0.19597 0.19987 0.21037 0.21946 0.22094 0.23387 0.23631 0.24123 0.24871 0.25956 0.26700 0.27353 0.28147 0.28474 0.28979 0.29901 0.30638 0.31806 0.32563 0.33373 0.34011 0.34612 0.36348 0.36812 0.38635 0.39209 0.40052 0.42014 0.42485 0.44663 0.44865 0.46342 0.47017 0.48752 0.49411 0.49642 0.50339 0.51378 0.52804 0.53572 0.56433 0.56954 0.57501 0.62337 0.62829 0.65079 0.65371 0.67362 0.68433 0.73106 0.75245 0.77154 0.78909 0.79565 0.80744 0.82632 0.84037 0.84482 0.87716 0.88333 0.88735 0.90701 0.92069 0.92638 0.96328 0.97513 0.99510 1.01429 1.03994 1.04498 1.06026 1.07756 1.08276 1.10122 1.12055 1.14938 1.16935 1.17939 1.18471 1.20462 1.23247 1.24533 1.27334 1.33114 1.38432 1.41304 1.44726 1.49604 1.61437 1.72271 1.77467 22.31730 22.37525 22.46853 22.52875 22.54550 22.60571 22.63145 22.64044 22.66718 22.68680 22.73687 31.43178 31.46726 41.50290 41.54662 41.56813 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 31 32 O O O N N 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 H H -0.213012 -0.216913 -0.222790 -0.368421 -0.368155 -0.003329 -0.384503 0.358676 -0.369468 0.132986 0.119550 -0.818890 -0.263452 -0.701679 0.155462 -0.748381 0.212978 0.229778 0.217173 0.222135 0.228275 0.237727 0.256008 0.363549 0.365206 0.245558 0.215275 0.213241 0.219369 0.220934 0.233061 0.232050 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 O N N C C C C C C C C C C C -0.213012 -0.216913 -0.222790 -0.004871 -0.002949 -0.003329 0.058253 0.358676 0.069840 0.132986 0.119550 -0.096879 -0.017894 -0.053794 0.155462 -0.062337 0.00000 -1.20724481e-01 7.78405421e-01 1.64634675e-01 1.45544598e+02 7.02480791e+00 1.43150556e+02 6.86209281e+00 -8.30494946e+00 1.34257726e+02 -16.8200 -8.6002 -0.0007 -0.0006 0.0003 9.2003 17.7107 43.5350 63.4909 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 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|A|A|A|A|A|A 17.6375 43.4032 63.4557 87.4435 101.7621 103.8667 141.2203 155.1499 163.0818 166.1937 179.9383 233.5915 244.2365 264.7545 278.9285 298.4425 311.9163 354.8852 369.2480 372.8737 451.1837 486.8127 525.4635 531.7464 604.4059 625.9856 649.4687 668.0384 692.5994 732.6521 746.8929 749.3466 777.8595 838.4863 848.0012 872.6729 910.2928 959.6648 963.4735 994.1795 1019.0806 1037.9364 1043.7068 1048.7772 1093.9573 1102.2653 1116.9708 1145.5700 1162.8772 1198.1404 1261.1661 1286.4501 1302.9773 1309.6453 1354.1322 1360.8487 1371.2469 1375.1280 1376.3999 1390.8691 1395.1966 1407.3737 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