Gaussian 09 GINC-KIMIK2032 CBGUSER 000295110 EM64L-G09RevD.01 16-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 254.17609999999985 0 1 AuxInfo=1/0/N:15,13,18,19,16,17,10,9,8,7,6,11,14,5,12,20,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s6s7;s5;s7s9;;s1s4s11;s6;s11;s7;s11;s14;s16;s17s18;s2s3s14;s8;s9;s4;s10;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6748.inp" -scrdir="/scratch/" chk=000295110.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 000295110 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 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 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 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 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 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 12 20 35 20 5 12 23 6 9 8 13 8 10 15 21 10 22 24 12 14 16 25 26 27 17 20 28 29 30 18 31 19 32 19 33 34 1.2185 1.369 0.9997 1.2132 1.439 1.394 1.0308 1.4211 1.4032 1.3977 1.4941 1.4047 1.4 1.4946 1.0888 1.3956 1.0956 1.0883 1.514 1.4027 1.4023 1.0981 1.0989 1.1048 1.4041 1.4849 1.099 1.0994 1.0976 1.3976 1.094 1.3966 1.0924 1.3983 1.0911 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 20 5 5 12 4 4 6 5 5 8 8 8 10 6 6 7 5 5 10 7 7 9 12 12 14 1 1 4 6 6 6 25 25 26 11 11 17 7 7 7 28 28 29 11 11 18 14 14 19 16 16 19 17 17 18 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 12 23 23 6 9 9 8 13 13 10 15 15 7 21 21 10 22 22 9 24 24 14 16 16 4 11 11 25 26 27 26 27 27 17 20 20 28 29 30 29 30 30 18 31 31 19 32 32 19 33 33 18 34 34 3 14 14 112.4453 124.981 115.4725 118.6371 118.8957 121.1184 119.9682 118.7132 121.8217 119.4649 119.2807 119.7828 120.936 121.3505 119.3714 119.2776 120.2718 120.2265 119.4986 120.4112 120.3245 119.2643 124.7171 115.8411 119.3326 124.2672 120.6223 114.9756 112.3332 111.4843 111.9902 106.7979 106.1548 107.7445 120.1697 122.0716 117.7474 111.3503 111.0975 112.676 107.33 107.0603 107.0424 120.416 119.407 120.1687 120.0585 119.6643 120.2761 120.0936 119.8174 120.0859 119.9092 119.9323 120.1571 119.8491 111.1865 128.9153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 12 12 23 23 5 5 23 23 4 4 9 9 4 4 6 6 5 5 13 13 5 5 5 8 8 8 10 10 15 15 8 8 15 15 8 8 8 10 10 10 5 5 22 22 14 14 16 16 12 12 16 16 12 12 14 14 11 11 20 20 11 11 17 17 11 11 31 31 14 14 32 32 16 16 33 33 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 5 5 5 5 12 12 12 12 6 6 6 6 9 9 9 9 8 8 8 8 13 13 13 13 13 13 8 8 8 8 10 10 10 10 15 15 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 3 14 6 9 6 9 1 11 1 11 8 13 8 13 10 22 10 22 7 21 7 21 25 26 27 25 26 27 6 21 6 21 9 24 9 24 28 29 30 28 29 30 7 24 7 24 1 4 1 4 17 20 17 20 18 31 18 31 19 32 19 32 2 3 2 3 19 33 19 33 18 34 18 34 17 34 17 34 -2.4208 179.9044 -161.7599 19.7737 7.1271 -171.3394 -3.8152 -179.6014 -172.3798 11.8339 -177.6944 2.1376 0.7902 -179.3778 177.9069 -2.7368 -0.5433 178.813 -0.4993 179.7478 179.6646 -0.0882 167.5323 -72.636 48.1726 -12.6369 107.1947 -131.9966 -0.0449 179.7082 -179.7916 -0.0386 0.3068 -179.5675 -179.9494 0.1763 -56.8795 62.6991 -177.1914 123.3781 -117.0434 3.0662 -0.0112 179.8645 -179.3721 0.5035 123.1141 -60.9322 -53.0472 122.9064 -174.8884 6.3612 1.1485 -177.6019 176.5013 -2.4492 0.1203 -178.8302 -1.606 178.0005 177.1975 -3.1959 -130.8208 51.7713 50.3999 -127.008 -0.9396 179.703 178.0029 -1.3545 0.7836 -179.6421 -178.8205 0.7538 0.4845 -179.0888 179.8401 0.2668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9868 LenP2D= 31766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.91D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00380 0.00671 0.00855 0.01109 0.01493 0.01534 0.01561 0.01751 0.01785 0.01895 0.01934 0.02011 0.02054 0.02068 0.02076 0.02085 0.02091 0.02094 0.02097 0.02107 0.02119 0.02123 0.02136 0.02208 0.04609 0.05719 0.06289 0.07139 0.07186 0.07217 0.07251 0.15277 0.15589 0.15825 0.15956 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16040 0.16060 0.16135 0.16220 0.21966 0.22312 0.22567 0.22716 0.23515 0.23861 0.24595 0.24865 0.24960 0.24995 0.25132 0.25694 0.26584 0.28097 0.32023 0.32992 0.33142 0.33594 0.33713 0.33774 0.33808 0.33932 0.33969 0.34048 0.34361 0.34473 0.34637 0.34690 0.34776 0.34914 0.34998 0.39808 0.40558 0.41215 0.41926 0.42713 0.43106 0.44319 0.44601 0.45085 0.45470 0.45627 0.45701 0.46231 0.47625 0.48518 0.50257 0.51496 0.70320 0.83152 0.95692 1.44836 RFO step: Lambda=-1.17441361D-07. 1 2 3 0.00226339 0.00000165 0.00000000 0.00000082 0.00000003 0.00000003 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 R33 R34 R35 R36 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 A58 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 2.41257 2.63656 1.88065 2.38723 2.69974 2.61237 1.95666 2.71179 2.68471 2.66762 2.87154 2.68126 2.67263 2.87011 2.07497 2.66492 2.06038 2.07240 2.90656 2.72274 2.69004 2.08358 2.09275 2.08926 2.69741 2.80741 2.09098 2.09183 2.08537 2.65865 2.06622 2.65315 2.06493 2.67026 2.06964 2.06869 1.89772 2.22099 2.03707 2.02221 2.05213 2.14450 2.08655 2.06637 2.12672 2.09009 2.05075 2.10930 2.12313 2.14391 2.06280 2.07647 2.09808 2.07548 2.10963 2.12070 2.08725 2.07524 2.29152 1.94550 2.04193 2.15552 2.04467 2.08117 1.92597 1.95552 1.95938 1.87672 1.87952 1.86269 2.08941 2.18020 2.01330 1.94565 1.94392 1.94336 1.86789 1.88065 1.87881 2.14136 2.03724 2.10408 2.12348 2.06193 2.09775 2.09189 2.08871 2.10248 2.07742 2.09647 2.10928 2.08280 1.97599 2.22362 0.01224 -3.09023 3.03682 -0.09908 -0.19063 2.95666 0.01368 -3.06102 -3.04268 0.16580 3.14042 -0.00767 -0.00667 3.12843 -3.14069 0.00502 0.00671 -3.13077 0.00092 3.13912 -3.13432 0.00388 -3.06885 -0.97822 1.11760 0.06616 2.15679 -2.03058 0.00475 -3.13342 -3.13575 0.00926 -0.00477 3.13816 3.13573 -0.00453 -0.98613 1.09889 -3.08697 2.15660 -2.04157 0.05575 -0.00088 3.13939 3.13652 -0.00640 2.60513 -0.59914 -0.43260 2.64631 -3.01312 0.15464 0.01999 -3.09543 3.07053 -0.03719 0.01646 -3.09126 -0.04025 3.10918 3.07760 -0.05616 -2.74132 0.44320 0.42543 -2.67323 -0.03383 3.12333 3.07263 -0.05340 0.02312 -3.12467 -3.12646 0.00894 0.01350 -3.12184 3.13941 0.00406 -0.00011 0.00000 0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00011 0.00009 0.00002 0.00006 0.00006 -0.00012 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 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0.00011 0.00018 0.00014 0.00021 2.41257 2.63653 1.88063 2.38723 2.69977 2.61246 1.95672 2.71182 2.68473 2.66764 2.87146 2.68124 2.67260 2.87009 2.07496 2.66490 2.06037 2.07240 2.90662 2.72278 2.69005 2.08359 2.09275 2.08925 2.69743 2.80736 2.09098 2.09184 2.08538 2.65864 2.06622 2.65309 2.06492 2.67027 2.06964 2.06869 1.89773 2.22096 2.03720 2.02213 2.05223 2.14445 2.08649 2.06638 2.12676 2.09003 2.05074 2.10931 2.12313 2.14392 2.06280 2.07646 2.09812 2.07546 2.10960 2.12070 2.08723 2.07526 2.29162 1.94543 2.04188 2.15551 2.04460 2.08126 1.92600 1.95564 1.95935 1.87671 1.87950 1.86259 2.08939 2.18011 2.01341 1.94565 1.94396 1.94338 1.86787 1.88063 1.87878 2.14142 2.03722 2.10404 2.12355 2.06186 2.09776 2.09187 2.08870 2.10251 2.07739 2.09650 2.10928 2.08269 1.97614 2.22360 0.01236 -3.09059 3.03775 -0.09786 -0.18944 2.95814 0.01441 -3.06051 -3.04222 0.16605 3.14090 -0.00712 -0.00647 3.12869 -3.14116 0.00442 0.00653 -3.13108 0.00084 3.13906 -3.13447 0.00376 -3.06952 -0.97880 1.11696 0.06556 2.15628 -2.03115 0.00470 -3.13351 -3.13576 0.00922 -0.00469 3.13827 3.13576 -0.00446 -0.98559 1.09943 -3.08642 2.15718 -2.04098 0.05635 -0.00084 3.13939 3.13670 -0.00626 2.60566 -0.59841 -0.43180 2.64731 -3.01277 0.15508 0.02005 -3.09529 3.07019 -0.03751 0.01635 -3.09135 -0.04018 3.10933 3.07759 -0.05609 -2.74248 0.44153 0.42435 -2.67483 -0.03381 3.12332 3.07263 -0.05342 0.02297 -3.12489 -3.12670 0.00862 0.01361 -3.12166 3.13955 0.00427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000025 0.009659 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.308111e-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 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 11 11 11 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 12 20 35 20 5 12 23 6 9 8 13 8 10 15 21 10 22 24 12 14 16 25 26 27 17 20 28 29 30 18 31 19 32 19 33 34 1.2767 1.3952 0.9952 1.2633 1.4286 1.3824 1.0354 1.435 1.4207 1.4116 1.5196 1.4189 1.4143 1.5188 1.098 1.4102 1.0903 1.0967 1.5381 1.4408 1.4235 1.1026 1.1074 1.1056 1.4274 1.4856 1.1065 1.107 1.1035 1.4069 1.0934 1.404 1.0927 1.413 1.0952 1.0947 -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 = -0.0001|-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 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 A58 20 5 5 12 4 4 6 5 5 8 8 8 10 6 6 7 5 5 10 7 7 9 12 12 14 1 1 4 6 6 6 25 25 26 11 11 17 7 7 7 28 28 29 11 11 18 14 14 19 16 16 19 17 17 18 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 12 23 23 6 9 9 8 13 13 10 15 15 7 21 21 10 22 22 9 24 24 14 16 16 4 11 11 25 26 27 26 27 27 17 20 20 28 29 30 29 30 30 18 31 31 19 32 32 19 33 33 18 34 34 3 14 14 108.7312 127.2536 116.7154 115.8642 117.5784 122.8706 119.5502 118.394 121.8519 119.7531 117.4991 120.8543 121.6467 122.837 118.1897 118.9731 120.2109 118.9161 120.8726 121.5071 119.5905 118.9023 131.2943 111.4691 116.9941 123.502 117.1508 119.2424 110.3501 112.0429 112.2642 107.5282 107.6887 106.7242 119.7146 124.9165 115.3534 111.4774 111.3784 111.3463 107.0223 107.7533 107.6477 122.6911 116.7253 120.5549 121.6665 118.1399 120.192 119.8562 119.6742 120.4635 119.0272 120.119 120.8528 119.3356 113.2161 127.4041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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|-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 35 35 12 12 23 23 5 5 23 23 4 4 9 9 4 4 6 6 5 5 13 13 5 5 5 8 8 8 10 10 15 15 8 8 15 15 8 8 8 10 10 10 5 5 22 22 14 14 16 16 12 12 16 16 12 12 14 14 11 11 20 20 11 11 17 17 11 11 31 31 14 14 32 32 16 16 33 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 20 20 5 5 5 5 12 12 12 12 6 6 6 6 9 9 9 9 8 8 8 8 13 13 13 13 13 13 8 8 8 8 10 10 10 10 15 15 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 3 14 6 9 6 9 1 11 1 11 8 13 8 13 10 22 10 22 7 21 7 21 25 26 27 25 26 27 6 21 6 21 9 24 9 24 28 29 30 28 29 30 7 24 7 24 1 4 1 4 17 20 17 20 18 31 18 31 19 32 19 32 2 3 2 3 19 33 19 33 18 34 18 34 17 34 17 0.7015 -177.0571 173.9968 -5.6769 -10.9222 169.4041 0.7841 -175.3833 -174.3329 9.4997 179.9331 -0.4392 -0.382 179.2457 -179.9481 0.2877 0.3844 -179.3798 0.0525 179.8581 -179.5832 0.2224 -175.8322 -56.048 64.0336 3.7905 123.5747 -116.3437 0.2724 -179.5317 -179.6655 0.5304 -0.2733 179.8031 179.6641 -0.2595 -56.5008 62.9619 -176.8703 123.5639 -116.9734 3.1944 -0.0502 179.8739 179.7093 -0.3666 149.2632 -34.3281 -24.7864 151.6223 -172.6393 8.8604 1.1451 -177.3551 175.9283 -2.1309 0.943 -177.1162 -2.3059 178.1428 176.3333 -3.218 -157.0662 25.3937 24.3751 -153.165 -1.9383 178.9533 176.0487 -3.0596 1.3249 -179.0303 -179.1328 0.5119 0.7737 -178.8684 179.8749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 254.17609999999985 AuxInfo=1/0/N:15,13,18,19,16,17,10,9,8,7,6,11,14,5,12,20,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s6s7;s5;s7s9;;s1s4s11;s6;s11;s7;s11;s14;s16;s17s18;s2s3s14;s8;s9;s4;s10;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.848835 0.000000 4.275835 2.235961 0.000000 2.310995 4.372868 2.796676 0.000000 2.911070 5.420091 3.719053 1.439025 0.000000 4.291694 5.859141 3.880519 2.463057 1.421095 0.000000 5.179367 7.861709 6.135772 4.250152 2.811681 2.443295 0.000000 5.232544 7.104383 5.189806 3.734848 2.425226 1.397734 1.404663 0.000000 2.802856 6.372147 4.945710 2.475254 1.403200 2.445536 2.426109 2.793597 0.000000 4.119776 7.529457 6.022535 3.750104 2.427165 2.816742 1.400035 2.420091 1.395620 0.000000 2.378268 3.528338 3.141100 2.453089 3.831386 4.889351 6.607167 6.181078 4.479030 5.869028 0.000000 1.218473 4.107614 3.241753 1.394009 2.512801 3.755920 5.190883 4.924300 2.991162 4.380673 1.513982 0.000000 5.087817 5.400527 3.227159 2.904669 2.547746 1.494117 3.801541 2.498110 3.826599 4.310583 5.009056 4.254773 0.000000 3.515048 2.355558 2.437252 3.151044 4.537799 5.324622 7.316232 6.683838 5.419026 6.760987 1.402747 2.584353 5.090884 0.000000 6.564012 9.243600 7.528853 5.744509 4.306182 3.803334 1.494557 2.508452 3.800336 2.518960 8.094245 6.661921 5.003691 8.801373 0.000000 2.939593 4.676911 4.478067 3.505356 4.796594 5.949546 7.478179 7.183731 5.221851 6.603908 1.402346 2.471753 6.156357 2.421071 8.939029 0.000000 4.685208 2.843638 3.501675 4.485729 5.900259 6.656213 8.694601 8.033107 6.767291 8.126260 2.432886 3.854389 6.295631 1.404111 10.183357 2.795499 0.000000 4.272395 4.943724 5.127888 4.731381 6.091728 7.153569 8.821460 8.441545 6.603663 7.988743 2.429920 3.776225 7.169977 2.797164 10.292695 1.397633 2.419342 0.000000 4.991063 4.188636 4.734730 5.130819 6.560343 7.460787 9.364249 8.818274 7.272778 8.663554 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7.403948 9.593913 8.806748 7.738316 9.088591 3.458884 4.865335 6.868470 2.168582 11.098957 3.887187 1.092712 3.423066 2.169848 2.607380 9.416833 7.558392 4.826357 9.873087 7.794573 6.388778 6.283722 11.555418 11.433402 11.644969 4.978925 0.000000 4.671344 6.039753 6.301536 5.828899 7.058050 8.205100 9.719639 9.435415 7.400745 8.762374 3.465201 4.613347 8.340616 3.934256 11.176357 2.168985 3.425806 1.095208 2.182974 5.413439 10.326067 6.751630 6.019169 9.193771 9.394825 7.747871 8.237263 11.615417 11.836616 11.381375 2.505474 4.337684 0.000000 6.025122 4.701142 5.777547 6.425729 7.833198 8.744060 10.681804 10.112759 8.527334 9.933037 3.974296 5.490069 8.481489 3.460836 12.196533 3.437982 2.170719 2.186694 1.094704 4.631473 10.863464 8.082713 6.216993 10.551381 9.482141 7.875814 8.118826 12.640158 12.701575 12.581820 4.348990 2.502844 2.529708 0.000000 6.316324 0.995196 2.339126 4.899634 5.957686 6.097547 8.379189 7.372466 7.148410 8.251925 4.510994 5.166368 5.259940 3.257990 9.754396 5.689802 3.670003 5.933965 5.069502 1.956730 7.736845 7.347810 4.045844 9.179045 5.966338 5.167744 4.324318 10.232254 9.811687 10.477440 6.623632 3.193262 7.004828 5.657532 0.000000 0.7331584 0.1767473 0.1476582 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9775 LenP2D= 31378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.575421682484 -897.705087613443 -0.129665930959 -897.793188917320 -0.088101303877 -896.876463866614 0.916725050706 -897.907858690371 -1.031394823756 -897.941591182253 -0.033732491883 -897.998358480181 -0.056767297928 -898.000413348721 -0.002054868540 -898.000867346739 -0.000453998018 -898.000932765842 -0.000065419103 -898.000939337264 -0.000006571422 -898.000925069010 0.000014268254 -898.000925430895 -0.000000361885 -898.000925429323 0.000000001572 -898.000925688766 -0.000000259443 -898.000925723691 -0.000000034925 -898.000925724773 -0.000000001082 -898.000925724929 -0.000000000156 -898.000925724986 -0.000000000056 -898.000925724941 0.000000000045 -898.000925725 20 8.946157034347e+02 -5.022474604431e+03 1.766133490029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.62740981e-01 -2.29447077e-02 -1.21577673e+00 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 8 8 8 7 6 6 6 6 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 1 0.011632044 0.006029008 0.070416484 -0.018735044 0.023316916 0.005640563 0.055247098 -0.010879288 -0.033874882 0.009998761 0.002442460 -0.003471377 -0.012922652 -0.002523046 -0.003190310 -0.000912314 0.000702970 -0.001776687 0.008247229 -0.000079218 0.001828772 -0.000162650 -0.000509999 0.003264307 -0.006466038 -0.004596827 0.015817534 0.000527927 0.000083041 0.001353081 0.013683479 -0.004851345 0.000162061 -0.010963618 -0.007613838 -0.067913767 -0.009375818 0.007005504 -0.008923377 0.001786214 0.005669358 -0.006123212 0.010992563 0.001100062 0.001440857 0.001030278 -0.005725614 0.008584107 -0.007867630 0.005529740 -0.004852427 -0.003143744 -0.009585750 0.006351357 -0.011015695 0.000152223 -0.003940169 -0.039914494 0.004184178 0.022472789 0.002512795 0.001283218 -0.004730724 0.001523879 0.001004636 -0.004315887 -0.001275296 0.001377812 0.007045272 0.002846392 -0.000582923 0.004131108 0.004514532 -0.000412995 -0.000578273 -0.003468911 -0.005155800 -0.003596088 -0.000400170 -0.001680991 -0.000523731 0.003075611 -0.002306928 -0.003529771 0.002643830 0.004202577 -0.001758972 -0.000014409 -0.000901893 0.004197046 0.000877319 0.000990011 0.000369680 -0.000241387 0.001049532 -0.000565087 -0.001311173 -0.002206776 0.001117042 -0.002986289 -0.000391452 -0.000813616 0.000037380 -0.006118564 0.000286297 0.070416484 0.013610189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -898.019686669924 -898.019718661066 -0.000031991142 -898.019718569772 0.000000091294 -898.019718732423 -0.000000162652 -898.019718769092 -0.000000036668 -898.019718776979 -0.000000007887 -898.019718777207 -0.000000000228 -898.019718777268 -0.000000000061 -898.019718777286 -0.000000000018 -898.019718777 9 8.936294144645e+02 -4.975946468290e+03 1.743479106651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834372 -18.793987 -18.732063 -14.029256 -10.066352 -10.006963 -9.955506 -9.949887 -9.939795 -9.932534 -9.930448 -9.929412 -9.921698 -9.910016 -9.903328 -9.891515 -9.889724 -9.887377 -9.886155 -9.884865 -1.045098 -0.961404 -0.945953 -0.851886 -0.805427 -0.766158 -0.723105 -0.710059 -0.698665 -0.678396 -0.632771 -0.619202 -0.614410 -0.575939 -0.567035 -0.551422 -0.524238 -0.505154 -0.501089 -0.482058 -0.458799 -0.440548 -0.436539 -0.424489 -0.413924 -0.405454 -0.398999 -0.396174 -0.384011 -0.369977 -0.367704 -0.364707 -0.360185 -0.357789 -0.350981 -0.342520 -0.340872 -0.336626 -0.324129 -0.322442 -0.301935 -0.300688 -0.298319 -0.287505 -0.265407 -0.256729 -0.253262 -0.244508 -0.209302 -0.201495 -0.181676 -0.112959 -0.074273 -0.032517 -0.024074 -0.021384 0.012577 0.021070 0.083832 0.088391 0.093674 0.100596 0.110551 0.111853 0.118250 0.124463 0.131471 0.142771 0.150956 0.152527 0.158579 0.162315 0.163515 0.166096 0.178054 0.181125 0.186731 0.188659 0.197509 0.206091 0.208913 0.221522 0.229408 0.241547 0.247539 0.252626 0.256069 0.260727 0.266487 0.268289 0.270305 0.278417 0.282723 0.289062 0.297701 0.311136 0.319113 0.319843 0.333742 0.339431 0.348067 0.351223 0.352864 0.356722 0.362281 0.368088 0.373794 0.377929 0.382220 0.387528 0.395788 0.397155 0.399332 0.400691 0.404852 0.417920 0.424600 0.429958 0.433604 0.440484 0.453489 0.456303 0.462078 0.475843 0.488912 0.496084 0.508890 0.524021 0.538427 0.548313 0.557977 0.566235 0.588733 0.598785 0.605720 0.607212 0.620190 0.637010 0.640741 0.649064 0.656890 0.703669 0.711481 0.723548 0.735444 0.747000 0.766406 0.770066 0.789328 0.804963 0.821971 0.834051 0.867412 0.893955 0.903316 0.914596 0.919532 0.950089 0.962472 0.968640 0.977944 0.989825 1.001866 1.012179 1.022866 1.029163 1.057732 1.067707 1.073481 1.090707 1.105464 1.117508 1.129870 1.133175 1.147556 1.179586 1.202541 1.233505 1.239307 1.283364 1.291200 1.309976 1.360936 1.399970 1.441692 1.460529 1.492474 1.612276 1.717270 1.760010 22.259745 22.332665 22.463351 22.531901 22.553924 22.561503 22.590369 22.600937 22.647281 22.651552 22.655998 22.676697 22.683477 22.733547 22.756144 22.807175 31.540749 41.434823 41.531425 41.574057 29.115999 29.116160 29.117269 22.043544 15.956394 15.956869 15.954202 15.954668 15.956314 15.954127 15.955265 15.955389 15.953796 15.955223 15.956231 15.953970 15.954709 15.955445 15.953935 15.956115 2.499562 2.827203 2.444639 2.109324 1.528754 1.542027 1.647832 1.641024 1.540982 1.561193 1.699093 1.569972 1.543652 1.638978 1.655313 1.509781 1.506121 1.515106 1.469490 1.617056 1.471107 2.045292 1.402091 1.504934 1.507334 1.345745 1.365327 1.523958 1.238359 1.422469 1.091961 1.842727 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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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85920 0.96988 0.87057 1.30268 1.04434 1.03279 0.43911 0.38225 0.24820 1.13235 0.85938 0.95361 0.89266 1.19378 1.07367 1.18073 0.41748 0.30782 0.41088 1.13248 0.85920 0.96534 0.88122 1.05959 1.22715 1.10681 0.22135 0.44901 0.39449 1.15915 0.83103 0.82294 0.77250 0.97007 1.10651 1.04293 0.12364 0.42596 0.21019 1.17437 0.81399 0.75858 0.37528 0.79984 0.83303 0.94163 -0.07536 0.19237 -0.09709 1.17437 0.81393 0.75212 0.40213 0.91944 0.78439 0.87929 -0.08184 0.19322 -0.11873 1.17441 0.81405 0.75763 0.37953 0.89780 0.76970 0.90702 -0.12344 0.17574 -0.22567 1.17437 0.81397 0.74797 0.57195 0.91458 0.78912 0.91642 0.14339 0.25903 0.20880 1.17436 0.81402 0.75352 0.54188 0.93420 0.76830 0.92128 0.04832 0.23504 0.13752 1.17439 0.81403 0.74997 0.56597 0.91889 0.77819 0.91621 0.12208 0.25068 0.15907 1.17442 0.81377 0.75188 0.53602 0.89466 0.84158 0.83489 -0.03689 0.03212 0.05748 1.17448 0.81396 0.78082 0.30032 0.88698 0.77050 0.83817 0.08262 0.16783 0.06675 1.17417 0.81427 0.72042 0.74541 0.93516 0.92512 0.87707 0.24072 0.23024 0.17612 1.17432 0.81389 0.74837 0.48299 0.91802 0.85010 0.84507 -0.12531 0.06498 0.07596 1.17420 0.81432 0.72315 0.73138 0.87413 0.92333 0.93256 0.15443 0.23126 0.25750 1.17441 0.81397 0.75722 0.56333 0.92512 0.84647 0.83360 0.03798 0.17863 0.19184 1.17441 0.81399 0.75680 0.55970 0.90596 0.86592 0.83245 0.05933 0.13255 0.21220 1.17443 0.81410 0.75908 0.53637 0.92260 0.85669 0.81967 0.02097 0.16420 0.15894 1.17441 0.81413 0.75648 0.53120 0.94239 0.84669 0.81933 0.15032 0.07733 0.11454 1.17464 0.81378 0.80466 0.26802 0.82130 0.81705 0.79805 0.08838 0.11903 0.16368 0.51719 0.25330 0.50567 0.18423 0.47206 0.13420 0.51656 0.25417 0.51189 0.25961 0.50775 0.26442 0.50706 0.23891 0.50837 0.26499 0.50800 0.26376 0.51152 0.26353 0.50755 0.20369 0.51173 0.21357 0.51462 0.24501 0.51459 0.24440 0.47032 0.13862 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 33 34 35 O O O N C C C C 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 H -0.281532 -0.422364 -0.296641 -0.464914 0.283358 0.281684 0.473237 -0.539594 -0.328428 -0.449485 0.100078 0.117554 -0.838715 0.151605 -0.816249 -0.322564 -0.313293 -0.227049 -0.226816 0.131407 0.229505 0.310100 0.393739 0.229264 0.228503 0.227834 0.254039 0.226642 0.228247 0.224945 0.288754 0.274706 0.240370 0.241013 0.391058 0.00000 -1.03065342e+00 4.17483211e-01 -1.26104971e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6197 1.0611 -3.2053 4.2734 -91.9989 -112.5529 -114.7007 3.1125 2.0920 -6.8119 14.4186 -6.1354 -8.2832 3.1125 2.0920 -6.8119 -60.6796 64.5881 24.4611 -43.2233 -7.5451 12.1948 -7.4741 30.7350 4.0644 19.9268 -6766.5431 -705.4181 -1201.8674 63.4578 -89.9464 -119.9812 236.9412 -55.9077 275.5653 -1377.4074 -1384.4152 -275.4166 -6.2073 -24.6298 -75.4136 0 -898.0197188 6.977E-9 2.564E-5 10.7198578,-4.5614881,-6.1583698,2.3140577,1.5553654,-5.0644511 C01 [X(C16H15N1O3)] -1.0306534 0.4174832 -1.2610497 @ -0.000025083 0.000049709 -0.000098405 0.000010362 0.000016168 0.000006408 0.000027115 0.000015022 0.000035285 0.000004757 0.000020052 -0.000042195 0.000026833 0.000015608 0.000001467 0.000025277 0.000010569 -0.000020977 -0.000005593 -0.000006545 0.000013465 -0.000010934 -0.000013417 -0.000001489 -0.000032472 -0.000000897 -0.000032357 0.000006573 0.000002645 -0.000004638 -0.000034564 0.000006503 -0.000030547 0.000020251 -0.000083973 0.000148002 0.000001107 0.000001656 0.000033422 -0.000012433 0.000017093 0.000024448 -0.000016115 0.000001561 -0.000002732 -0.000006614 0.000020519 -0.000019442 0.000001788 -0.000027329 0.000040116 0.000002927 -0.000011103 0.000006342 0.000011934 0.000018611 -0.000021840 -0.000001419 -0.000067099 -0.000048229 0.000000174 -0.000000762 0.000001848 0.000012451 0.000002758 0.000007492 -0.000016389 0.000014490 0.000010548 0.000001706 0.000000086 -0.000000717 0.000000826 0.000007456 -0.000002387 0.000004739 -0.000006484 -0.000006450 -0.000007228 -0.000000249 0.000006432 -0.000001217 0.000002330 -0.000002166 0.000000858 -0.000001199 0.000004706 -0.000000159 -0.000004964 0.000002491 -0.000000880 -0.000008403 -0.000000566 0.000003180 -0.000003618 -0.000007557 0.000001561 0.000001454 -0.000002447 0.000001298 0.000004915 0.000003023 0.000005379 0.000006837 -0.000000356 254.17609999999985 AuxInfo=1/0/N:15,13,18,19,16,17,10,9,8,7,6,11,14,5,12,20,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s6s7;s5;s7s9;;s1s4s11;s6;s11;s7;s11;s14;s16;s17s18;s2s3s14;s8;s9;s4;s10;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000295110 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:15,13,18,19,16,17,10,9,8,7,6,11,14,5,12,20,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s6s7;s5;s7s9;;s1s4s11;s6;s11;s7;s11;s14;s16;s17s18;s2s3s14;s8;s9;s4;s10;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7645.inp" -scrdir="/scratch/" chk=000295110-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 000295110 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 16 16 16 14 12 12 12 12 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 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 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 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 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| 0.000165 0.000039 0.167931 0.029255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.396436e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.8182699742 230 540 230 71 71 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 35 35 35 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 0 0 0 254.17609999999985 AuxInfo=1/0/N:15,13,18,19,16,17,10,9,8,7,6,11,14,5,12,20,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s6s7;s5;s7s9;;s1s4s11;s6;s11;s7;s11;s14;s16;s17s18;s2s3s14;s8;s9;s4;s10;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.713447 0.000000 4.539033 2.295526 0.000000 2.342918 4.583574 2.701922 0.000000 2.952836 5.792426 3.738373 1.428638 0.000000 4.366550 6.148933 3.907676 2.449192 1.435018 0.000000 5.290876 8.400388 6.262356 4.292204 2.864282 2.485575 0.000000 5.318527 7.487285 5.265135 3.735095 2.445123 1.411645 1.418860 0.000000 2.846704 6.911601 5.023136 2.502503 1.420689 2.467502 2.464457 2.806983 0.000000 4.196068 8.118726 6.130276 3.780540 2.454240 2.838184 1.414294 2.422087 1.410212 0.000000 2.405773 3.743199 3.119737 2.520742 3.889492 4.943299 6.722605 6.251118 4.571525 5.973489 0.000000 1.276674 4.602939 3.298732 1.382409 2.518555 3.767816 5.268652 4.955353 3.040079 4.446714 1.538085 0.000000 5.179338 5.464121 3.198524 2.898449 2.582600 1.519554 3.862888 2.535906 3.874658 4.357266 5.047333 4.262240 0.000000 3.743057 2.405785 2.466347 3.237673 4.657598 5.442913 7.511258 6.828735 5.580426 6.942382 1.440813 2.714141 5.174734 0.000000 6.703826 9.836351 7.692773 5.810687 4.383014 3.870475 1.518797 2.555441 3.862373 2.561448 8.235094 6.767792 5.086765 9.026194 0.000000 2.700250 4.819991 4.502555 3.674062 4.908827 6.074673 7.619023 7.306699 5.325114 6.713968 1.423506 2.448421 6.297982 2.442174 9.098202 0.000000 4.822280 2.701960 3.631053 4.635581 6.062102 6.845156 8.922673 8.238243 6.935951 8.316943 2.480381 3.964956 6.489662 1.427408 10.439669 2.794739 0.000000 4.077778 4.978284 5.221721 4.941461 6.245524 7.339095 8.998443 8.619446 6.725758 8.117992 2.483772 3.791316 7.393513 2.839197 10.485766 1.406900 2.427575 0.000000 4.973093 4.094629 4.873083 5.340446 6.743614 7.680438 9.590056 9.039927 7.435347 8.840655 2.879619 4.397210 7.483902 2.472413 11.104431 2.440371 1.403984 1.413041 0.000000 4.497673 1.395206 1.263266 3.241939 4.511495 4.962644 7.216215 6.342977 5.648779 6.889003 2.594871 3.311844 4.407549 1.485616 8.688220 3.848056 2.461831 4.318612 3.778312 0.000000 6.359593 7.970609 5.738893 4.605968 3.435123 2.159361 2.174433 1.098026 3.904986 3.418516 7.100728 5.898985 2.707353 7.544275 2.751182 8.209952 8.933495 9.479940 9.811263 6.908085 0.000000 2.115496 6.978531 5.332388 2.734317 2.169118 3.450241 3.453123 3.897240 1.090305 2.180689 4.243009 2.736486 4.748222 5.410548 4.740766 4.773615 6.675048 6.170598 7.009233 5.729997 4.995217 0.000000 3.228131 3.829335 1.748708 1.035419 2.107868 2.590155 4.825706 3.992286 3.398830 4.557860 2.624369 2.057180 2.453387 2.866267 6.316872 3.947802 4.260740 5.039469 5.173419 2.503424 4.679982 3.746289 0.000000 4.609563 8.998185 7.102211 4.663202 3.440369 3.934791 2.175932 3.422120 2.164790 1.096668 6.648985 5.112833 5.453925 7.716826 2.773546 7.237811 9.051869 8.641158 9.469722 7.777319 4.332818 2.499845 5.519037 0.000000 6.224570 6.295464 4.105154 3.982081 3.484974 2.165645 4.029833 2.611646 4.632141 4.833722 6.136756 5.351224 1.102584 6.208818 4.996432 7.375995 7.485321 8.452804 8.508440 5.349359 2.313743 5.598559 3.548895 5.909699 0.000000 5.086194 5.267341 3.037991 2.850380 2.896764 2.190563 4.542543 3.300619 4.236974 4.887624 4.655235 4.081846 1.107434 4.765120 5.806514 5.817796 5.988645 6.829657 6.911931 4.142895 3.517321 4.986759 2.297205 5.963536 1.782580 0.000000 5.260270 4.631726 2.481244 2.951277 2.950845 2.191893 4.515439 3.259746 4.280281 4.896692 4.851554 4.239299 1.105587 4.734686 5.756819 6.210978 6.024850 7.223780 7.150141 3.734067 3.445983 5.050745 2.279682 5.974270 1.782916 1.775779 0.000000 7.310419 10.335237 8.112928 6.294808 4.896943 4.211906 2.182131 2.861886 4.527220 3.314816 8.727277 7.307430 5.259566 9.505516 1.106499 9.570464 10.902988 10.939250 11.557938 9.158918 2.772690 5.437228 6.733936 3.574788 5.008822 5.873629 6.065814 0.000000 7.326104 9.986871 7.900503 6.288231 4.890587 4.237618 2.181236 2.902941 4.496172 3.276698 8.750737 7.313027 5.308667 9.422516 1.106952 9.714507 10.849003 11.088061 11.612271 8.938610 2.854327 5.395228 6.695262 3.514159 5.104842 6.169653 5.837920 1.779554 0.000000 6.838760 10.489172 8.405997 6.313045 4.900080 4.662374 2.178233 3.471742 4.076966 2.669080 8.617358 7.101839 5.996640 9.525627 1.103531 9.360503 10.921888 10.764914 11.488752 9.316256 3.820441 4.765656 6.946915 2.420321 6.010966 6.667913 6.644551 1.785152 1.784317 0.000000 2.269809 5.795008 5.219265 3.815522 4.827490 6.100398 7.329501 7.204455 4.971477 6.301821 2.149837 2.519925 6.556920 3.421576 8.752477 1.093395 3.886912 2.176904 3.435006 4.733131 8.171321 4.280239 4.335847 6.695560 7.621937 6.120115 6.608506 9.225972 9.446808 8.902823 0.000000 5.799043 2.284187 3.814130 5.360680 6.765944 7.403948 9.593913 8.806748 7.738316 9.088591 3.458884 4.865336 6.868470 2.168582 11.098956 3.887187 1.092713 3.423066 2.169848 2.607381 9.416833 7.558392 4.826357 9.873087 7.794574 6.388778 6.283722 11.555417 11.433402 11.644968 4.978925 0.000000 4.671343 6.039753 6.301536 5.828899 7.058049 8.205099 9.719639 9.435415 7.400745 8.762374 3.465201 4.613347 8.340616 3.934256 11.176356 2.168984 3.425806 1.095208 2.182974 5.413439 10.326066 6.751630 6.019168 9.193771 9.394825 7.747870 8.237263 11.615416 11.836615 11.381375 2.505474 4.337684 0.000000 6.025122 4.701143 5.777547 6.425730 7.833198 8.744060 10.681804 10.112759 8.527335 9.933037 3.974297 5.490070 8.481489 3.460837 12.196533 3.437982 2.170720 2.186694 1.094705 4.631474 10.863465 8.082714 6.216993 10.551381 9.482141 7.875814 8.118827 12.640158 12.701576 12.581820 4.348990 2.502845 2.529708 0.000000 6.316323 0.995196 2.339125 4.899634 5.957686 6.097547 8.379189 7.372466 7.148411 8.251925 4.510995 5.166369 5.259940 3.257991 9.754396 5.689803 3.670004 5.933965 5.069503 1.956730 7.736845 7.347811 4.045844 9.179045 5.966338 5.167745 4.324318 10.232254 9.811687 10.477439 6.623632 3.193262 7.004829 5.657533 0.000000 C16H15NO3 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 0 0 0 254.17609999999985 AuxInfo=1/0/N:15,13,18,19,16,17,10,9,8,7,6,11,14,5,12,20,4,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35O1OO1NC3C3C3C3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s6s7;s5;s7s9;;s1s4s11;s6;s11;s7;s11;s14;s16;s17s18;s2s3s14;s8;s9;s4;s10;s13;s13;s13;s15;s15;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7331584 0.1767473 0.1476582 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= 11325 NPrTT= 58435 LenC2= 9775 LenP2D= 31378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.04D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.605848558446 -897.624680795257 -0.018832236810 -897.358451689526 0.266229105731 -897.671423537738 -0.312971848212 -897.951693897416 -0.280270359678 -898.002509138455 -0.050815241039 -898.014719958537 -0.012210820082 -898.018892824274 -0.004172865737 -898.019371168841 -0.000478344567 -898.019604761569 -0.000233592728 -898.019628441960 -0.000023680391 -898.019632195565 -0.000003753605 -898.019713167615 -0.000080972050 -898.019712911531 0.000000256084 -898.019713419913 -0.000000508381 -898.019713493959 -0.000000074047 -898.019713537240 -0.000000043281 -898.019713539310 -0.000000002070 -898.019713539425 -0.000000000115 -898.019713539477 -0.000000000052 -898.019713539465 0.000000000012 -898.019713539 21 8.936294721363e+02 -4.975946581687e+03 1.743479126037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036447. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 9.54D+02 1.73D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.90D+02 2.56D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.55D-01 7.84D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.66D-04 1.51D-03. 79 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 6.62D-08 1.74D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 8.78D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.80D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 515 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.968 -14.002 202.093 5.990 2.986 96.302 601.804 -42.223 440.643 5.423 18.503 162.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2745.200S 2018-04-16T19:48:59.000+02:00 -18.83437 -18.79399 -18.73205 -14.02926 -10.06636 -10.00696 -9.95551 -9.94989 -9.93980 -9.93254 -9.93044 -9.92941 -9.92169 -9.91002 -9.90333 -9.89152 -9.88972 -9.88738 -9.88615 -9.88487 -1.04510 -0.96140 -0.94595 -0.85188 -0.80542 -0.76616 -0.72311 -0.71006 -0.69867 -0.67840 -0.63277 -0.61920 -0.61441 -0.57594 -0.56704 -0.55142 -0.52424 -0.50515 -0.50109 -0.48206 -0.45880 -0.44055 -0.43654 -0.42449 -0.41393 -0.40545 -0.39900 -0.39618 -0.38401 -0.36998 -0.36770 -0.36471 -0.36019 -0.35779 -0.35098 -0.34252 -0.34087 -0.33663 -0.32413 -0.32244 -0.30193 -0.30069 -0.29832 -0.28750 -0.26541 -0.25673 -0.25327 -0.24451 -0.20930 -0.20149 -0.18168 -0.11296 -0.07428 -0.03252 -0.02407 -0.02139 0.01258 0.02107 0.08383 0.08840 0.09368 0.10061 0.11055 0.11185 0.11824 0.12447 0.13147 0.14277 0.15095 0.15252 0.15858 0.16231 0.16351 0.16608 0.17805 0.18112 0.18673 0.18863 0.19751 0.20609 0.20892 0.22152 0.22939 0.24155 0.24754 0.25265 0.25607 0.26073 0.26646 0.26828 0.27031 0.27844 0.28274 0.28905 0.29770 0.31116 0.31911 0.31985 0.33375 0.33942 0.34808 0.35121 0.35288 0.35672 0.36228 0.36808 0.37380 0.37794 0.38222 0.38754 0.39580 0.39715 0.39934 0.40071 0.40486 0.41794 0.42463 0.42996 0.43363 0.44050 0.45348 0.45629 0.46210 0.47583 0.48888 0.49608 0.50888 0.52400 0.53844 0.54832 0.55798 0.56622 0.58870 0.59879 0.60571 0.60719 0.62017 0.63700 0.64074 0.64906 0.65688 0.70365 0.71144 0.72355 0.73542 0.74699 0.76640 0.77009 0.78932 0.80497 0.82197 0.83406 0.86741 0.89396 0.90332 0.91459 0.91953 0.95009 0.96249 0.96865 0.97796 0.98982 1.00189 1.01221 1.02286 1.02916 1.05774 1.06770 1.07347 1.09072 1.10546 1.11750 1.12989 1.13318 1.14756 1.17959 1.20249 1.23346 1.23932 1.28336 1.29119 1.30997 1.36095 1.39997 1.44171 1.46053 1.49247 1.61227 1.71728 1.76003 22.25974 22.33266 22.46335 22.53190 22.55393 22.56150 22.59037 22.60094 22.64728 22.65155 22.65600 22.67669 22.68347 22.73355 22.75614 22.80717 31.54075 41.43483 41.53142 41.57407 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 33 34 35 O O O N C C C C 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 H -0.281624 -0.422348 -0.296612 -0.465003 0.283433 0.281673 0.473063 -0.539486 -0.328536 -0.449439 0.100094 0.117867 -0.838714 0.151388 -0.816258 -0.322493 -0.313294 -0.227039 -0.226788 0.131392 0.229491 0.310064 0.393769 0.229240 0.228514 0.227824 0.254049 0.226658 0.228271 0.224959 0.288782 0.274698 0.240372 0.240989 0.391046 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 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.281624 -0.031303 -0.296612 -0.071234 0.283433 0.281673 0.473063 -0.309995 -0.018472 -0.220200 0.100094 0.117867 -0.128326 0.151388 -0.136370 -0.033711 -0.038596 0.013333 0.014201 0.131392 0.00000 1.07047239e+00 1.24075485e+00 3.75906057e-01 3.44967906e+02 -1.40020232e+01 2.02092573e+02 5.98991450e+00 2.98552908e+00 9.63015014e+01 -6.8865 -4.9534 0.0006 0.0007 0.0008 2.7500 15.7630 21.9097 31.1420 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 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|A|A|A|A|A|A|A|A|A 15.0366 21.8054 31.0904 62.1509 78.6085 87.6142 113.2172 154.5234 177.2460 188.2207 202.9482 216.4260 233.4606 257.2696 285.8390 326.0583 366.5113 390.4747 399.9456 425.5510 445.0606 457.3903 462.9025 506.6899 544.0332 560.3314 567.1342 598.4279 612.5302 643.0321 679.3681 701.9734 712.0605 732.6274 752.8099 778.2900 791.0874 797.1179 831.0355 844.3615 885.5397 888.6265 908.8074 929.9844 981.7644 983.8815 984.6524 1008.3491 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