Gaussian 09 GINC-KIMIK2023 CBGUSER 000216303 EM64L-G09RevD.01 22-Nov-2017 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 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,12,13,10,11,5,8,9,4,6,7,14,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2s4;s6;s7;s10;s11s12;s1s3;s14;s15;s5;s5;s8;s8;s9;s2;s10;s3;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18259.inp" -scrdir="/scratch/" chk=000216303.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 000216303 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 14 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 14 7 9 22 8 14 24 5 6 9 8 17 18 7 10 11 19 20 21 12 23 13 25 13 26 27 15 16 28 29 30 31 32 1.2212 1.4021 1.4124 1.0 1.4812 1.3974 1.017 1.4842 1.445 1.3875 1.5415 1.1103 1.1114 1.4364 1.4077 1.4112 1.1179 1.1128 1.075 1.3835 1.0886 1.3825 1.0844 1.4211 1.088 1.0897 1.5197 1.5222 1.1133 1.1082 1.0982 1.0976 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 14 5 5 6 4 4 4 8 8 17 4 4 7 2 2 6 3 3 3 5 5 19 2 2 4 6 6 12 7 7 13 10 10 13 11 11 12 1 1 3 14 14 14 16 16 28 15 15 15 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 22 22 14 24 24 6 9 9 8 17 18 17 18 18 7 10 10 6 11 11 5 19 20 19 20 20 4 21 21 12 23 23 13 25 25 13 26 26 12 27 27 3 15 15 16 28 29 28 29 29 30 31 32 31 32 32 108.4143 126.1031 125.4763 120.7508 115.6554 121.2025 125.6837 126.8626 107.4448 112.0768 110.4765 110.2711 108.9709 109.6853 105.1208 107.0597 133.877 119.0613 107.641 130.4264 121.9324 112.124 109.091 108.1183 109.78 110.2662 107.3265 109.4399 121.3887 129.1715 118.8236 119.6892 121.4856 117.1534 120.9672 121.8792 121.3647 120.1805 118.4532 121.661 119.8876 118.4511 121.0874 123.1187 115.6747 112.0611 107.6292 110.4778 110.0083 110.8868 105.5198 111.45 110.8364 112.3314 107.0747 107.7211 107.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 9 9 22 22 7 7 22 22 14 14 14 24 24 24 8 8 24 24 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 10 10 4 4 7 7 2 2 6 6 6 6 23 23 7 7 25 25 10 10 26 26 1 1 1 3 3 3 14 14 14 28 28 28 29 29 29 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 8 8 8 8 8 8 14 14 14 14 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 11 6 11 4 21 4 21 5 19 20 5 19 20 1 15 1 15 8 17 18 8 17 18 7 10 7 10 2 21 2 21 3 19 20 3 19 20 3 19 20 2 11 2 11 12 23 12 23 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 16 28 29 16 28 29 30 31 32 30 31 32 30 31 32 0.0373 179.8762 179.1572 -1.0039 -0.1441 179.8255 -179.2709 0.6986 108.0552 -13.7663 -130.1792 -54.5972 -176.4187 67.1683 7.1308 -176.7181 168.8166 -15.0323 -96.1466 142.1231 26.3538 82.6274 -39.1029 -154.8723 178.8074 -1.7303 -0.1644 179.2979 -178.7658 1.2677 0.1904 -179.7761 63.2495 -175.3238 -57.2788 -174.1617 -52.735 65.31 -59.583 61.8437 179.8887 0.0773 -179.7782 -179.4792 0.6653 179.9047 -0.5481 -0.6834 178.8638 179.9444 0.1232 -0.2365 179.9423 0.31 179.8532 -179.2288 0.3144 -0.1583 -179.9389 179.6612 -0.1194 0.1248 179.9085 -179.4262 0.3576 -112.0232 9.0521 123.7838 71.9124 -167.0122 -52.2806 54.5185 173.6673 -66.4753 -65.1739 53.9749 173.8323 178.4832 -62.3679 57.4895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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= 7664 LenP2D= 25639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.74D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00100 0.00274 0.00342 0.00750 0.01033 0.01438 0.01595 0.01703 0.01779 0.01955 0.01976 0.01981 0.02062 0.02092 0.02145 0.02197 0.02327 0.03472 0.03816 0.04136 0.04208 0.04617 0.04739 0.05370 0.05447 0.05529 0.05643 0.05754 0.09235 0.09473 0.09574 0.12582 0.13148 0.13556 0.15156 0.15315 0.15952 0.15997 0.15999 0.16007 0.16016 0.16080 0.16109 0.16262 0.20677 0.21791 0.21987 0.22430 0.22717 0.22916 0.23367 0.24515 0.24839 0.25569 0.26694 0.27348 0.29777 0.30392 0.31471 0.32074 0.32233 0.32312 0.32512 0.32631 0.32882 0.33933 0.33993 0.34114 0.34731 0.34906 0.35005 0.35161 0.35214 0.35718 0.35747 0.36805 0.38489 0.41310 0.41470 0.42242 0.43353 0.43861 0.44702 0.44984 0.46716 0.47219 0.47834 0.53469 0.80206 RFO step: Lambda=-1.23294237D-08. 1 2 3 0.00186198 0.00000196 0.00000000 0.00000146 0.00000008 0.00000008 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 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 D78 D79 D80 2.40105 2.64353 2.65290 1.92253 2.77650 2.62139 1.93205 2.85643 2.75425 2.63839 2.94115 2.09200 2.09104 2.72478 2.68910 2.66991 2.08659 2.09389 2.05777 2.66132 2.07109 2.66333 2.07090 2.69726 2.07049 2.07050 2.90184 2.91820 2.09422 2.09260 2.08428 2.08733 2.08826 1.90590 2.18930 2.18782 2.14486 2.05932 2.07741 2.21980 2.20785 1.85519 1.98507 1.91800 1.92552 1.87465 1.89146 1.86461 1.87734 2.33369 2.07204 1.86821 2.27699 2.13796 1.96891 1.85453 1.91537 1.92616 1.90486 1.89225 1.91812 2.11079 2.25423 2.07726 2.10306 2.10278 2.04979 2.12392 2.10947 2.11467 2.08949 2.07901 2.11460 2.08501 2.08356 2.13788 2.13433 2.01082 1.94953 1.87015 1.93588 1.90430 1.93468 1.86597 1.91389 1.93510 1.94162 1.90116 1.88152 1.88926 0.00094 -3.13368 3.12355 -0.01106 -0.00363 3.12931 -3.12626 0.00668 2.08178 -0.03097 -2.07336 -0.99844 -3.11119 1.12961 0.01342 3.13629 3.09303 -0.06728 -1.47125 2.70977 0.65821 1.63827 -0.46390 -2.51546 3.11066 -0.04839 -0.00407 3.12007 -3.11025 0.04091 0.00472 -3.12731 1.07471 -3.13701 -1.05925 -3.08209 -1.01062 1.06714 -1.07349 0.99797 3.07574 0.00194 3.13724 -3.12526 0.01004 -3.13043 -0.00290 -0.00782 3.11971 3.12993 -0.00867 -0.00375 3.14083 -0.00016 3.13587 -3.12769 0.00834 -0.00457 -3.14058 3.13406 -0.00196 0.00664 -3.14053 -3.12943 0.00659 -0.73954 1.34510 -2.90735 2.42073 -1.77781 0.25292 0.90283 3.00287 -1.17689 -1.16152 0.93852 3.04194 3.07131 -1.11183 0.99159 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00008 -0.00001 -0.00007 0.00007 0.00000 -0.00008 0.00003 -0.00005 0.00001 0.00008 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00006 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0.00006 0.00015 0.00011 0.00010 0.00019 0.00015 0.00011 0.00020 0.00016 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00004 0.00006 0.00010 -0.00003 0.00002 -0.00004 0.00001 -0.00003 -0.00001 -0.00007 -0.00005 0.00007 0.00007 0.00002 0.00001 -0.00004 -0.00003 -0.00005 -0.00005 0.00073 0.00073 0.00068 0.00066 0.00066 0.00061 0.00007 0.00008 0.00008 0.00010 0.00011 0.00012 0.00007 0.00008 0.00008 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00005 0.00002 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00007 -0.00008 -0.00001 -0.00008 0.00008 -0.00001 -0.00012 0.00006 -0.00004 0.00004 0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00010 0.00002 0.00010 0.00014 -0.00009 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00015 -0.00019 0.00009 0.00000 -0.00017 0.00011 0.00001 -0.00005 0.00015 -0.00001 -0.00008 0.00000 -0.00008 0.00002 -0.00002 -0.00002 0.00011 0.00011 0.00009 -0.00005 -0.00004 -0.00018 0.00131 0.00118 0.00121 0.00160 0.00147 0.00150 0.00009 0.00014 -0.00020 -0.00015 -0.00077 -0.00079 -0.00084 -0.00108 -0.00110 -0.00115 -0.00015 -0.00016 0.00011 0.00009 0.00014 0.00030 -0.00012 0.00004 -0.00009 -0.00004 -0.00009 -0.00006 -0.00001 -0.00006 0.00002 0.00008 0.00002 -0.00005 -0.00005 -0.00004 -0.00004 0.00004 0.00003 0.00003 0.00001 0.00002 0.00005 0.00002 0.00005 0.00001 0.00002 0.00003 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00005 -0.00003 0.00174 0.00193 0.00178 0.00169 0.00188 0.00173 0.00049 0.00059 0.00055 0.00037 0.00046 0.00042 0.00035 0.00044 0.00040 2.40103 2.64353 2.65290 1.92255 2.77647 2.62144 1.93207 2.85648 2.75426 2.63840 2.94116 2.09199 2.09102 2.72478 2.68910 2.66990 2.08660 2.09391 2.05778 2.66134 2.07110 2.66335 2.07091 2.69727 2.07050 2.07050 2.90188 2.91811 2.09422 2.09261 2.08428 2.08734 2.08826 1.90592 2.18930 2.18780 2.14494 2.05924 2.07739 2.21972 2.20793 1.85518 1.98495 1.91806 1.92547 1.87470 1.89150 1.86464 1.87736 2.33366 2.07205 1.86820 2.27702 2.13795 1.96881 1.85454 1.91546 1.92630 1.90477 1.89218 1.91812 2.11078 2.25425 2.07726 2.10306 2.10278 2.04979 2.12393 2.10946 2.11467 2.08950 2.07901 2.11461 2.08500 2.08356 2.13791 2.13448 2.01064 1.94962 1.87014 1.93571 1.90441 1.93469 1.86593 1.91404 1.93509 1.94154 1.90117 1.88144 1.88928 0.00092 -3.13370 3.12366 -0.01096 -0.00354 3.12926 -3.12630 0.00650 2.08309 -0.02979 -2.07215 -0.99683 -3.10971 1.13111 0.01351 3.13643 3.09283 -0.06744 -1.47202 2.70898 0.65737 1.63719 -0.46499 -2.51661 3.11051 -0.04855 -0.00396 3.12016 -3.11012 0.04120 0.00460 -3.12727 1.07462 -3.13705 -1.05934 -3.08215 -1.01063 1.06707 -1.07347 0.99805 3.07576 0.00189 3.13719 -3.12531 0.00999 -3.13039 -0.00288 -0.00779 3.11972 3.12995 -0.00862 -0.00374 3.14088 -0.00015 3.13589 -3.12766 0.00838 -0.00455 -3.14058 3.13405 -0.00199 0.00660 -3.14054 -3.12947 0.00657 -0.73780 1.34703 -2.90557 2.42242 -1.77593 0.25465 0.90332 3.00346 -1.17634 -1.16116 0.93898 3.04236 3.07166 -1.11139 0.99200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.009286 0.001862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.039521e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 14 7 9 22 8 14 24 5 6 9 8 17 18 7 10 11 19 20 21 12 23 13 25 13 26 27 15 16 28 29 30 31 32 1.2706 1.3989 1.4039 1.0174 1.4693 1.3872 1.0224 1.5116 1.4575 1.3962 1.5564 1.107 1.1065 1.4419 1.423 1.4129 1.1042 1.108 1.0889 1.4083 1.096 1.4094 1.0959 1.4273 1.0957 1.0957 1.5356 1.5442 1.1082 1.1074 1.103 1.1046 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 14 5 5 6 4 4 4 8 8 17 4 4 7 2 2 6 3 3 3 5 5 19 2 2 4 6 6 12 7 7 13 10 10 13 11 11 12 1 1 3 14 14 14 16 16 28 15 15 15 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 22 22 14 24 24 6 9 9 8 17 18 17 18 18 7 10 10 6 11 11 5 19 20 19 20 20 4 21 21 12 23 23 13 25 25 13 26 26 12 27 27 3 15 15 16 28 29 28 29 29 30 31 32 31 32 32 109.2 125.4375 125.3527 122.8916 117.9903 119.0266 127.1852 126.5007 106.2944 113.7361 109.8936 110.324 107.4098 108.3728 106.834 107.5638 133.7104 118.7189 107.0407 130.4621 122.4959 112.8103 106.2566 109.7423 110.3608 109.1406 108.4178 109.9003 120.9396 129.1578 119.0184 120.4966 120.4801 117.4444 121.6917 120.8637 121.1618 119.719 119.1185 121.1577 119.4621 119.3794 122.4913 122.2878 115.2118 111.6997 107.1516 110.9176 109.1081 110.8489 106.9124 109.6579 110.8733 111.2467 108.9287 107.803 108.2465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 9 9 22 22 7 7 22 22 14 14 14 24 24 24 8 8 24 24 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 10 10 4 4 7 7 2 2 6 6 6 6 23 23 7 7 25 25 10 10 26 26 1 1 1 3 3 3 14 14 14 28 28 28 29 29 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 7 9 9 9 9 8 8 8 8 8 8 14 14 14 14 5 5 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 11 6 11 4 21 4 21 5 19 20 5 19 20 1 15 1 15 8 17 18 8 17 18 7 10 7 10 2 21 2 21 3 19 20 3 19 20 3 19 20 2 11 2 11 12 23 12 23 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 16 28 29 16 28 29 30 31 32 30 31 32 30 31 0.0538 -179.5465 178.9664 -0.6339 -0.2081 179.2964 -179.1218 0.3828 119.2771 -1.7744 -118.7947 -57.2063 -178.2578 64.7219 0.769 179.6963 177.2176 -3.855 -84.2963 155.2584 37.7127 93.8658 -26.5794 -144.1252 178.2279 -2.7724 -0.233 178.7667 -178.2043 2.3437 0.2703 -179.1817 61.5762 -179.7376 -60.6907 -176.5907 -57.9045 61.1424 -61.5064 57.1798 176.2267 0.1111 179.7506 -179.0644 0.575 -179.3606 -0.1664 -0.448 178.7461 179.3319 -0.4967 -0.215 179.9564 -0.0092 179.6723 -179.2035 0.4779 -0.2619 -179.9422 179.5682 -0.1121 0.3804 -179.9391 -179.3029 0.3776 -42.3727 77.0686 -166.579 138.6976 -101.8611 14.4912 51.7284 172.0518 -67.4307 -66.5505 53.773 174.2904 175.9733 -63.7033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,13,10,11,5,8,9,4,6,7,14,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2s4;s6;s7;s10;s11s12;s1s3;s14;s15;s5;s5;s8;s8;s9;s2;s10;s3;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.916796 0.000000 2.281696 4.788471 0.000000 4.863374 2.285727 3.022619 0.000000 3.802523 3.727994 2.507990 1.484235 0.000000 5.295883 2.291281 3.432102 1.445042 2.606386 0.000000 6.577828 1.402106 4.523564 2.317195 3.756928 1.436436 0.000000 2.798198 4.492924 1.481219 2.509775 1.541488 3.496428 4.571850 0.000000 5.982823 1.412391 3.996334 1.387528 2.568866 2.283757 2.282949 3.354490 0.000000 5.111406 3.614621 3.623278 2.624843 3.292239 1.407741 2.451441 4.060286 3.676298 0.000000 7.514732 2.554158 5.515875 3.667050 5.042524 2.489840 1.411230 5.806609 3.669536 2.866887 0.000000 6.231604 4.153474 4.758191 3.813541 4.655250 2.402870 2.772873 5.365703 4.618311 1.383509 2.448147 0.000000 7.338285 3.740201 5.584822 4.215899 5.374068 2.801952 2.384048 6.107762 4.613116 2.445480 1.382503 1.421123 0.000000 1.221188 6.097179 1.397361 4.235749 3.500254 4.470083 5.667215 2.502643 5.333860 4.272008 6.516415 5.305625 6.334809 0.000000 2.414321 6.707249 2.470305 5.144930 4.722796 4.992004 6.055970 3.858986 6.217768 4.504243 6.618173 5.199381 6.218483 1.519742 0.000000 3.424776 6.450951 3.121934 5.037888 4.870365 4.487786 5.525382 4.462034 6.192575 3.635204 5.839852 4.059776 5.179299 2.522824 1.522240 0.000000 4.454587 4.111551 3.450339 2.142126 1.110301 3.429446 4.407167 2.172956 2.799875 4.224046 5.750658 5.564303 6.203639 4.376726 5.707994 5.932207 0.000000 3.575919 4.390692 2.764645 2.140405 1.111441 2.761824 4.108571 2.183056 3.422612 2.976985 5.231438 4.346884 5.296323 3.383950 4.528211 4.472934 1.764051 0.000000 2.353356 5.536961 2.127657 3.467168 2.189123 4.473717 5.625981 1.117918 4.318865 4.891589 6.858549 6.225812 7.084358 2.579569 4.086724 4.865107 2.464406 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0.000000 7.461147 3.765857 5.512734 4.265084 5.462986 2.837271 2.412043 6.098801 4.644017 2.470001 1.409372 1.427328 0.000000 1.270583 6.253606 1.387180 4.355085 3.610479 4.519639 5.763336 2.509306 5.524467 4.213200 6.583176 5.251019 6.341222 0.000000 2.461065 6.842596 2.469213 5.239341 4.821523 4.999537 6.114471 3.865384 6.388712 4.373223 6.637229 5.049593 6.148435 1.535585 0.000000 2.948388 7.965312 3.689930 6.251898 5.722275 5.907024 7.105572 4.955623 7.519540 5.004837 7.517243 5.546045 6.804240 2.548778 1.544245 0.000000 4.636737 4.100438 3.441549 2.156186 1.107037 3.506521 4.460102 2.163082 2.764987 4.353426 5.823557 5.716810 6.331652 4.465203 5.791468 6.671902 0.000000 3.830353 4.408812 2.775705 2.161270 1.106529 2.868660 4.191983 2.175412 3.414195 3.146687 5.343105 4.536392 5.459820 3.550499 4.697206 5.319273 1.777481 0.000000 2.366174 5.631462 2.070323 3.514028 2.199411 4.458533 5.659978 1.104175 4.458132 4.804704 6.869029 6.158564 7.059788 2.534075 4.054780 4.946285 2.487262 2.497410 0.000000 3.612388 4.454776 2.118095 2.825559 2.186552 3.868094 4.730171 1.108039 3.346801 4.609323 5.983286 5.864480 6.448140 3.218445 4.463465 5.726988 2.492173 3.088405 1.794450 0.000000 6.674068 2.174504 4.739212 2.248361 3.006146 3.353482 3.310552 3.817448 1.088926 4.744109 4.652842 5.739801 5.703066 6.092628 7.097033 8.271994 2.781868 3.933615 4.638268 3.439140 0.000000 8.092907 1.017362 5.843860 3.268046 4.686553 3.269114 2.154601 5.492102 2.158377 4.550067 2.916062 4.934106 4.279328 7.193935 7.752315 8.915301 4.908639 5.380587 6.515580 5.217413 2.554494 0.000000 4.394608 4.477082 3.030897 2.988339 3.180966 2.192952 3.466757 3.665291 4.259110 1.095973 3.981116 2.179521 3.463533 3.537886 3.758916 4.187323 4.210074 2.688464 4.293610 4.499831 5.225536 5.456131 0.000000 3.231857 4.333162 1.022399 2.841094 2.825855 2.798765 3.831858 2.148030 3.844866 2.839502 4.666055 3.857494 4.652408 2.084677 2.586350 3.898761 3.837725 3.149438 2.991871 2.548867 4.568648 5.235436 2.707138 0.000000 8.691594 2.899391 6.476890 4.532651 6.005964 3.500260 2.196338 6.731633 4.221563 3.981140 1.095875 3.466849 2.184471 7.580063 7.609914 8.534235 6.633692 6.326106 7.794538 6.764208 5.073389 2.875137 5.076933 5.601539 0.000000 6.492383 5.271014 5.082135 4.795543 5.489590 3.435247 3.894627 5.953003 5.694048 2.171107 3.451658 1.095658 2.181682 5.469851 5.037070 5.251808 6.494153 5.121028 6.694349 6.604526 6.776886 6.024993 2.507422 4.405895 4.357222 0.000000 8.353983 4.697384 6.474832 5.359117 6.550922 3.932722 3.410503 7.149354 5.681231 3.452591 2.169289 2.184531 1.095661 7.210956 6.845842 7.399004 7.424578 6.509635 8.101084 7.493466 6.720863 5.072451 4.355320 5.587110 2.510486 2.498024 0.000000 2.867616 7.427700 3.043252 5.949457 5.540526 5.787869 6.791919 4.373695 6.978068 5.290653 7.304112 5.909463 6.887054 2.142394 1.108211 2.175603 6.449628 5.564422 4.517262 4.759295 7.610089 8.278282 4.782422 3.154294 8.208706 5.923687 7.545032 0.000000 3.345944 6.183619 2.547727 4.848282 4.754983 4.354335 5.334962 4.012046 5.934801 3.656270 5.706847 4.146846 5.164169 2.190538 1.107355 2.197303 5.807320 4.685601 4.471030 4.548227 6.746161 7.060706 3.245100 2.218337 6.651589 4.153692 5.813247 1.779990 0.000000 2.628790 8.649753 4.058185 6.774214 6.020482 6.625488 7.895302 5.143006 8.055292 5.822915 8.425949 6.499463 7.782453 2.728415 2.178794 1.102955 6.859500 5.592404 4.894893 5.922102 8.713863 9.615254 4.926466 4.499702 9.458649 6.243718 8.427161 2.549366 3.102819 0.000000 3.973891 8.621781 4.574111 7.084178 6.694038 6.587979 7.676187 5.923382 8.308295 5.595291 7.918872 5.898048 7.091614 3.506498 2.195512 1.104570 7.680580 6.318989 5.982874 6.623078 9.106348 9.535950 4.879727 4.621379 8.888426 5.465530 7.547924 2.485351 2.574414 1.796382 0.000000 3.276375 7.693932 3.813499 5.948187 5.451441 5.505869 6.752042 4.976664 7.280292 4.459574 7.124969 4.974983 6.325281 2.877670 2.200604 1.105061 6.412510 4.873925 5.003807 5.877548 8.089391 8.669733 3.543001 3.983277 8.176546 4.594270 6.913411 3.102916 2.536724 1.784088 1.790418 0.000000 0.8098379 0.3293579 0.2498807 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= 190 190 190 190 190 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 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= 7571 LenP2D= 25098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.38D-04 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.490410202309 -688.494688158322 -0.004277956013 -688.715542478607 -0.220854320285 -688.680668042471 0.034874436136 -688.806178075144 -0.125510032672 -688.817759139858 -0.011581064714 -688.819157187567 -0.001398047709 -688.819314950287 -0.000157762719 -688.819321403462 -0.000006453175 -688.819312593940 0.000008809522 -688.819312166348 0.000000427592 -688.819313017180 -0.000000850832 -688.819313058355 -0.000000041174 -688.819313093828 -0.000000035473 -688.819313096784 -0.000000002957 -688.819313096832 -0.000000000048 -688.819313096859 -0.000000000028 -688.819313096868 -0.000000000009 -688.819313097 18 6.859142590011e+02 -3.737938672710e+03 1.296005731481e+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. -1.96940876e+00 -1.49831367e-01 7.71415140e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 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 1 0.048351442 0.035520569 -0.035102469 0.020317651 -0.002069008 -0.010158555 0.000409999 0.007973014 -0.009545246 -0.004528068 -0.002847547 -0.003200918 0.006141762 0.008100937 -0.011393698 -0.010254335 0.007417540 0.006405139 -0.004245630 0.002227387 0.003318125 0.010116321 0.005381980 0.004920848 -0.007223669 -0.011097128 0.002146127 0.009514071 0.010079522 -0.003921655 -0.006180850 0.017496378 0.005573447 -0.004022506 -0.014883272 -0.001164388 0.005848777 -0.017130395 -0.005487940 -0.040209361 -0.022227554 0.035851903 0.012673077 -0.001558651 0.008417573 -0.004258681 -0.010014756 -0.001930361 0.001097176 -0.000007574 0.002619542 0.000800812 0.001215984 0.003772860 -0.004080752 -0.008839671 0.004790373 -0.000607782 -0.001031641 -0.003623827 -0.002169926 0.009429854 0.002028020 -0.013935566 0.002451314 0.007193591 0.004078059 -0.000959553 -0.002394365 -0.000885571 -0.004549229 0.004497596 -0.006974683 -0.002118249 0.003151123 0.002824569 -0.004030220 -0.002057609 -0.002173149 -0.003665055 0.000535961 -0.005754919 0.002908152 -0.002089121 -0.002847339 0.000444623 -0.000855338 0.001256242 0.001063240 -0.004580396 0.001449382 -0.004564523 0.001928709 -0.004526553 -0.000116466 0.000354948 0.048351442 0.011221658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.830373049494 -688.830417133007 -0.000044083513 -688.830505895692 -0.000088762685 -688.830500114928 0.000005780764 -688.830506643568 -0.000006528640 -688.830506789511 -0.000000145943 -688.830506855420 -0.000000065909 -688.830506859725 -0.000000004306 -688.830506860085 -0.000000000359 -688.830506860101 -0.000000000016 -688.830506860111 -0.000000000010 -688.830506860 11 6.853367734988e+02 -3.690773777252e+03 1.272771649184e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.64452 0.91685 0.85592 0.90210 0.18001 0.10342 0.17809 1.17425 0.81442 0.72589 0.67995 0.90938 0.90279 0.89177 0.20689 0.18845 0.17303 0.51168 0.27838 0.51097 0.26341 0.50692 0.23415 0.51408 0.26942 0.51456 0.21608 0.49369 0.19985 0.51497 0.23635 0.49334 0.18098 0.51473 0.25665 0.51603 0.25981 0.51589 0.26046 0.50834 0.25681 0.51375 0.27708 0.50674 0.23982 0.51131 0.27766 0.51071 0.27807 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 N N 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 H -0.284649 -0.406776 -0.381966 0.367741 -0.530956 0.088899 0.232161 -0.367161 -0.427599 -0.417909 -0.346707 -0.255740 -0.218303 0.253574 -0.495103 -0.666802 0.209944 0.225617 0.258931 0.216499 0.269358 0.306460 0.248686 0.325678 0.228616 0.224159 0.223653 0.234849 0.209164 0.253434 0.211032 0.211220 0.00000 -2.10280560e+00 6.25840495e-02 7.75971676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3448 0.1591 1.9723 5.6993 -101.6253 -85.0346 -96.1448 -12.5588 -3.8713 1.1837 -7.3571 9.2337 -1.8766 -12.5588 -3.8713 1.1837 -190.5081 11.4557 -15.2722 -30.1358 -20.4677 36.8175 0.7286 2.5799 -5.0826 -6.8622 -4028.0544 -1498.1081 -313.5145 -215.0301 -149.5728 4.3417 19.6577 -72.6747 3.9791 -872.9007 -694.2103 -335.2711 9.2939 -43.2786 -12.3848 0 -688.8305069 4.618E-9 1.002E-5 -5.4697976,6.8650053,-1.3952078,-9.3371762,-2.8781952,0.8800835 C01 [X(C13H16N2O1)] -2.1028056 0.062584 0.7759717 @ -0.000011178 -0.000007820 -0.000002607 0.000009860 -0.000002717 -0.000012540 -0.000018234 0.000018719 0.000001365 -0.000009044 -0.000005357 -0.000011135 -0.000002060 0.000010532 -0.000022508 -0.000006236 0.000001087 -0.000002753 -0.000002895 0.000000705 0.000008281 0.000015385 -0.000018790 0.000024276 0.000007601 -0.000004019 0.000031726 0.000003637 0.000009284 -0.000006185 -0.000001533 0.000012450 0.000003930 -0.000003001 -0.000007096 -0.000002359 0.000003975 -0.000008475 -0.000005329 0.000039632 0.000015668 -0.000006753 0.000005179 -0.000032507 -0.000000803 -0.000006995 0.000019600 0.000021137 0.000001248 -0.000000466 -0.000000017 0.000001948 -0.000003172 0.000012869 0.000002204 -0.000001882 0.000006348 -0.000005366 0.000005154 -0.000003088 -0.000005021 0.000005667 -0.000002683 -0.000006338 0.000002383 0.000006657 0.000003378 0.000002892 0.000000603 -0.000000848 -0.000004832 -0.000004086 -0.000004725 -0.000001786 -0.000000813 0.000000974 -0.000000511 -0.000002641 -0.000002851 -0.000000849 -0.000002668 -0.000004663 0.000001820 -0.000003884 -0.000005596 0.000002689 -0.000004711 0.000006667 -0.000006336 -0.000007028 -0.000000191 -0.000004853 -0.000004097 -0.000004915 0.000002819 -0.000008504 200.1518999999999 AuxInfo=1/0/N:16,15,12,13,10,11,5,8,9,4,6,7,14,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2s4;s6;s7;s10;s11s12;s1s3;s14;s15;s5;s5;s8;s8;s9;s2;s10;s3;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216303 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,12,13,10,11,5,8,9,4,6,7,14,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2s4;s6;s7;s10;s11s12;s1s3;s14;s15;s5;s5;s8;s8;s9;s2;s10;s3;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19518.inp" -scrdir="/scratch/" chk=000216303-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 000216303 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 14 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000047 0.000015 0.055537 0.018918 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.339281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.8348072975 192 448 192 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,13,10,11,5,8,9,4,6,7,14,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2s4;s6;s7;s10;s11s12;s1s3;s14;s15;s5;s5;s8;s8;s9;s2;s10;s3;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.145346 0.000000 2.330709 4.917593 0.000000 5.070331 2.292257 3.072785 0.000000 4.000832 3.757058 2.520742 1.511559 0.000000 5.454888 2.284332 3.381696 1.457488 2.659349 0.000000 6.766359 1.398898 4.559738 2.339162 3.811017 1.441892 0.000000 2.872202 4.602001 1.469262 2.569260 1.556390 3.487597 4.618723 0.000000 6.242493 1.403853 4.164670 1.396177 2.597075 2.283739 2.284602 3.509598 0.000000 5.193706 3.621244 3.433993 2.648692 3.359408 1.423008 2.464926 3.979857 3.692342 0.000000 7.679891 2.553090 5.518799 3.692706 5.104836 2.502822 1.412854 5.831157 3.671176 2.885283 0.000000 6.312977 4.176407 4.601389 3.861863 4.746971 2.439788 2.799225 5.312200 4.652020 1.408310 2.470874 0.000000 7.461147 3.765857 5.512735 4.265085 5.462985 2.837271 2.412043 6.098801 4.644017 2.470001 1.409371 1.427328 0.000000 1.270584 6.253606 1.387179 4.355085 3.610480 4.519638 5.763335 2.509306 5.524466 4.213199 6.583176 5.251019 6.341222 0.000000 2.461065 6.842596 2.469213 5.239341 4.821523 4.999537 6.114471 3.865384 6.388712 4.373223 6.637230 5.049594 6.148435 1.535585 0.000000 2.948389 7.965313 3.689931 6.251899 5.722276 5.907025 7.105572 4.955623 7.519540 5.004838 7.517243 5.546045 6.804240 2.548778 1.544245 0.000000 4.636737 4.100439 3.441549 2.156187 1.107038 3.506522 4.460102 2.163082 2.764987 4.353427 5.823558 5.716810 6.331653 4.465204 5.791468 6.671903 0.000000 3.830353 4.408813 2.775706 2.161271 1.106528 2.868661 4.191983 2.175411 3.414195 3.146687 5.343105 4.536393 5.459820 3.550499 4.697206 5.319273 1.777481 0.000000 2.366174 5.631463 2.070323 3.514028 2.199412 4.458533 5.659978 1.104175 4.458132 4.804704 6.869030 6.158564 7.059788 2.534076 4.054780 4.946285 2.487262 2.497410 0.000000 3.612388 4.454776 2.118095 2.825559 2.186553 3.868095 4.730171 1.108040 3.346801 4.609324 5.983287 5.864480 6.448141 3.218445 4.463465 5.726988 2.492174 3.088405 1.794451 0.000000 6.674068 2.174505 4.739212 2.248361 3.006147 3.353483 3.310552 3.817448 1.088926 4.744110 4.652843 5.739802 5.703067 6.092628 7.097033 8.271994 2.781869 3.933615 4.638269 3.439141 0.000000 8.092908 1.017361 5.843860 3.268046 4.686553 3.269114 2.154601 5.492103 2.158378 4.550067 2.916062 4.934106 4.279328 7.193934 7.752315 8.915301 4.908639 5.380588 6.515581 5.217413 2.554495 0.000000 4.394607 4.477082 3.030897 2.988340 3.180965 2.192952 3.466757 3.665290 4.259109 1.095973 3.981116 2.179522 3.463534 3.537884 3.758916 4.187323 4.210074 2.688464 4.293609 4.499831 5.225537 5.456131 0.000000 3.231857 4.333161 1.022400 2.841094 2.825856 2.798764 3.831857 2.148031 3.844866 2.839501 4.666055 3.857494 4.652408 2.084678 2.586351 3.898762 3.837726 3.149439 2.991872 2.548867 4.568648 5.235436 2.707138 0.000000 8.691594 2.899391 6.476891 4.532651 6.005963 3.500259 2.196338 6.731634 4.221564 3.981140 1.095874 3.466849 2.184471 7.580062 7.609914 8.534235 6.633693 6.326107 7.794539 6.764209 5.073390 2.875137 5.076933 5.601538 0.000000 6.492383 5.271014 5.082135 4.795543 5.489590 3.435247 3.894627 5.953004 5.694049 2.171107 3.451658 1.095658 2.181683 5.469851 5.037070 5.251808 6.494154 5.121028 6.694349 6.604527 6.776887 6.024993 2.507423 4.405895 4.357223 0.000000 8.353983 4.697384 6.474832 5.359117 6.550921 3.932722 3.410504 7.149354 5.681231 3.452591 2.169289 2.184531 1.095661 7.210956 6.845843 7.399004 7.424578 6.509635 8.101084 7.493467 6.720864 5.072451 4.355320 5.587110 2.510486 2.498024 0.000000 2.867616 7.427699 3.043252 5.949457 5.540526 5.787869 6.791918 4.373695 6.978067 5.290652 7.304112 5.909462 6.887054 2.142393 1.108211 2.175603 6.449628 5.564422 4.517262 4.759295 7.610089 8.278282 4.782421 3.154294 8.208705 5.923686 7.545032 0.000000 3.345944 6.183619 2.547728 4.848283 4.754983 4.354335 5.334962 4.012047 5.934801 3.656270 5.706848 4.146846 5.164169 2.190537 1.107356 2.197303 5.807321 4.685601 4.471030 4.548227 6.746162 7.060706 3.245099 2.218337 6.651589 4.153693 5.813247 1.779990 0.000000 2.628790 8.649753 4.058185 6.774215 6.020482 6.625488 7.895302 5.143006 8.055292 5.822915 8.425950 6.499463 7.782453 2.728415 2.178794 1.102955 6.859500 5.592404 4.894893 5.922102 8.713863 9.615255 4.926466 4.499703 9.458649 6.243718 8.427161 2.549366 3.102819 0.000000 3.973891 8.621781 4.574111 7.084178 6.694038 6.587979 7.676187 5.923383 8.308295 5.595291 7.918872 5.898048 7.091614 3.506498 2.195512 1.104569 7.680581 6.318989 5.982874 6.623078 9.106349 9.535951 4.879727 4.621380 8.888426 5.465530 7.547924 2.485352 2.574414 1.796382 0.000000 3.276375 7.693932 3.813500 5.948188 5.451441 5.505869 6.752042 4.976664 7.280292 4.459574 7.124969 4.974982 6.325280 2.877669 2.200604 1.105061 6.412510 4.873925 5.003807 5.877548 8.089391 8.669733 3.543000 3.983277 8.176545 4.594270 6.913410 3.102916 2.536723 1.784089 1.790418 0.000000 C13H16N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,12,13,10,11,5,8,9,4,6,7,14,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:32O1NNC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2s4;s6;s7;s10;s11s12;s1s3;s14;s15;s5;s5;s8;s8;s9;s2;s10;s3;s11;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8098378 0.3293579 0.2498807 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= 7571 LenP2D= 25098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.38D-04 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.506243078763 -688.455299637212 0.050943441552 -688.705533745361 -0.250234108149 -688.676417866302 0.029115879059 -688.799373503686 -0.122955637384 -688.828719486258 -0.029345982571 -688.830089162513 -0.001369676256 -688.830353036172 -0.000263873658 -688.830367012669 -0.000013976497 -688.830509763778 -0.000142751109 -688.830508557060 0.000001206718 -688.830510313254 -0.000001756195 -688.830510305975 0.000000007280 -688.830510331424 -0.000000025449 -688.830510338512 -0.000000007088 -688.830510338701 -0.000000000189 -688.830510338716 -0.000000000015 -688.830510338721 -0.000000000005 -688.830510339 18 6.853367892545e+02 -3.690773707156e+03 1.272771600265e+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=175256506. 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= 7.85D-15 1.01D-09 XBig12= 3.88D+02 1.14D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 8.52D+01 1.42D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 4.72D-01 6.49D-02. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 1.29D-04 8.34D-04. 58 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 2.04D-08 1.21D-05. 7 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 1.89D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 8.48D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.286 -0.116 187.465 23.446 3.101 96.752 318.055 3.413 366.727 76.450 13.955 171.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1934.800S 2017-11-22T18:19:57.000+01:00 -18.71711 -14.04959 -14.01528 -9.98680 -9.94363 -9.93746 -9.92706 -9.91162 -9.90907 -9.90667 -9.90600 -9.90598 -9.90542 -9.90197 -9.90063 -9.87859 -0.92980 -0.90294 -0.83226 -0.76723 -0.73377 -0.69963 -0.67752 -0.67195 -0.65063 -0.59757 -0.57035 -0.55756 -0.54014 -0.52049 -0.50423 -0.49119 -0.44722 -0.44001 -0.42754 -0.41932 -0.40368 -0.39516 -0.38991 -0.38464 -0.38046 -0.36797 -0.35897 -0.34341 -0.34207 -0.32855 -0.31972 -0.31028 -0.30601 -0.30355 -0.29922 -0.29628 -0.28664 -0.24929 -0.20755 -0.20672 -0.18955 -0.18293 -0.05094 -0.01753 -0.00914 0.01637 0.04418 0.06682 0.09134 0.09269 0.10632 0.10975 0.11023 0.12117 0.12461 0.12839 0.13292 0.14085 0.14328 0.14902 0.16475 0.16528 0.17477 0.17931 0.18596 0.18920 0.19556 0.19782 0.20439 0.21022 0.21743 0.23094 0.23727 0.24727 0.26350 0.26905 0.27204 0.27654 0.28139 0.28330 0.29210 0.30901 0.31288 0.32279 0.33656 0.34408 0.35019 0.35423 0.35910 0.36838 0.37199 0.37489 0.38649 0.39326 0.39951 0.40214 0.40733 0.41404 0.42306 0.43137 0.43651 0.45044 0.45657 0.46655 0.47112 0.49611 0.51665 0.52146 0.52762 0.53428 0.55414 0.57493 0.58269 0.58719 0.60874 0.62621 0.64559 0.65283 0.67297 0.69888 0.70132 0.71453 0.74512 0.77166 0.80490 0.82100 0.83020 0.84120 0.88340 0.89050 0.90301 0.91798 0.93197 0.93592 0.94615 0.97201 0.99172 1.00681 1.02449 1.05579 1.07389 1.08883 1.10196 1.11189 1.12283 1.13131 1.14298 1.15477 1.15844 1.19995 1.20822 1.21499 1.27544 1.29397 1.32781 1.37659 1.43969 1.45246 1.48453 1.69743 22.30141 22.41629 22.50529 22.56552 22.56915 22.57830 22.58741 22.64244 22.65134 22.66277 22.68321 22.74405 22.79085 31.48992 31.49308 41.57153 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 N N 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 H -0.284664 -0.406759 -0.381938 0.367765 -0.530982 0.088946 0.232137 -0.367109 -0.427628 -0.417926 -0.346706 -0.255718 -0.218303 0.253587 -0.495172 -0.666805 0.209942 0.225606 0.258917 0.216482 0.269361 0.306455 0.248674 0.325664 0.228616 0.224154 0.223649 0.234870 0.209179 0.253443 0.211035 0.211225 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 N N C C C C C C C C C C C C C -0.284664 -0.100303 -0.056275 0.367765 -0.095434 0.088946 0.232137 0.108290 -0.158267 -0.169252 -0.118090 -0.031564 0.005347 0.253587 -0.051123 0.008898 0.00000 -2.07542269e+00 -3.42931180e-02 -8.48242725e-01 1.78286355e+02 -1.15843398e-01 1.87465333e+02 2.34464623e+01 3.10127898e+00 9.67522317e+01 -8.9119 -8.3930 -3.6834 -0.0009 -0.0007 -0.0004 20.6170 28.6015 41.5796 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 19.8700 28.5964 41.5693 51.3040 94.0071 110.6794 183.0746 198.8538 211.8227 216.6932 244.2957 299.7117 336.9632 417.6232 426.3800 454.7040 461.4957 510.7932 532.7048 552.6067 568.2622 576.3757 610.1921 641.6136 675.7990 693.6441 748.5358 751.7217 766.5369 790.4343 799.6687 818.5380 854.3910 866.5761 883.1656 935.7983 952.4469 973.9295 998.5161 1011.8414 1040.2752 1053.9691 1071.3818 1077.0013 1095.7351 1109.2709 1132.2130 1165.9424 1182.3340 1206.7498 1236.5848 1240.6406 1256.5241 1265.9731 1294.0830 1317.6005 1337.3646 1349.5280 1355.5419 1387.7862 1390.3453 1420.9310 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