Gaussian 09 GINC-KIMIK2023 CBGUSER 000046039 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 1 1 AuxInfo=1/0/N:9,16,7,8,5,13,11,14,10,6,12,15,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s6;s6;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8178.inp" -scrdir="/scratch/" chk=000046039.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000046039 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 16 16 16 12 15 15 5 6 7 8 15 16 32 9 17 18 10 11 19 20 21 22 23 24 25 26 27 12 28 13 29 14 14 30 31 33 34 35 1.3608 1.4085 1.2274 1.5272 1.5306 1.526 1.5261 1.3798 1.4443 1.0153 1.5131 1.0938 1.0978 1.3547 1.3546 1.095 1.096 1.0951 1.0946 1.0943 1.0946 1.0965 1.0947 1.0916 1.3949 1.0809 1.3949 1.0813 1.3948 1.3949 1.0862 1.0866 1.0926 1.0927 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 12 5 5 5 6 6 7 15 15 16 3 3 3 9 9 17 3 3 10 3 3 3 19 19 20 3 3 3 22 22 23 5 5 5 25 25 26 6 6 12 6 6 13 1 1 10 11 11 14 12 12 13 1 1 2 4 4 4 33 33 34 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 6 7 8 7 8 8 16 32 32 9 17 18 17 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 13 29 29 10 14 14 14 30 30 13 31 31 2 4 4 33 34 35 34 35 35 114.9486 112.2149 108.1468 108.1231 108.7552 108.7727 110.842 123.5641 118.2218 118.2141 109.2327 110.4878 107.2385 113.7996 109.629 106.2178 116.9038 116.8986 126.1976 110.9861 108.087 109.5402 109.6417 111.5627 106.8783 108.7988 108.1918 108.8863 109.9717 110.5595 110.3755 108.4769 112.2089 115.5167 105.5367 106.3524 108.1309 116.9014 125.7878 117.2748 116.8962 126.1115 116.9556 120.0051 119.9999 119.995 120.0021 120.0469 119.9492 120.0077 120.379 119.6132 123.6452 110.7518 125.6028 108.1772 108.1792 111.4194 109.3088 109.852 109.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 16 16 32 32 15 15 15 32 32 32 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 6 6 28 28 6 6 29 29 1 1 10 10 11 11 30 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 14 2 4 9 17 18 9 17 18 9 17 18 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 33 34 35 33 34 35 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 1 14 1 14 14 30 14 30 13 31 13 31 12 31 12 31 -89.9702 90.0022 -0.1289 -179.9971 -61.136 64.7807 -179.8718 58.8203 -175.2631 -59.9156 178.9018 -55.1816 60.166 -30.4053 149.6008 -150.0068 29.9993 89.1782 -90.8158 -76.8101 43.4556 159.5602 45.295 165.5607 -78.3347 164.8281 -74.9062 41.1984 -179.5976 -60.1485 59.8363 58.3012 177.7503 -62.2649 -61.2214 58.2277 178.2125 179.9991 0.1341 -0.0007 -179.8657 -120.3298 121.3673 0.5174 59.6701 -58.6329 -179.4827 172.9653 -70.8371 53.7278 48.9772 165.1748 -70.2603 -69.7984 46.3992 170.9641 -179.994 -2.246 -0.0006 177.7474 179.9881 2.2717 -0.0052 -177.7216 179.9818 0.0095 2.037 -177.9353 0.0022 -179.5051 177.9326 -1.5748 -179.9847 -0.0743 -0.0123 179.8981 0.0063 -179.9048 179.5141 -0.397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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= 9045 NPrTT= 45543 LenC2= 8219 LenP2D= 26981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.40D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00284 0.00359 0.00439 0.00572 0.00835 0.01082 0.01432 0.01554 0.01899 0.01939 0.02096 0.02153 0.02173 0.02239 0.02349 0.02447 0.02513 0.02690 0.03849 0.04809 0.05125 0.05332 0.05567 0.05741 0.05763 0.05867 0.05931 0.05980 0.06105 0.06900 0.07532 0.07868 0.08554 0.12286 0.14798 0.14998 0.15680 0.15895 0.15954 0.15976 0.16000 0.16000 0.16003 0.16008 0.16014 0.16032 0.16048 0.16089 0.16111 0.16164 0.16308 0.16362 0.18659 0.20915 0.21909 0.21964 0.22655 0.23550 0.24351 0.25114 0.25147 0.27707 0.29203 0.29696 0.30649 0.30972 0.31740 0.33374 0.33952 0.34089 0.34127 0.34270 0.34289 0.34312 0.34350 0.34382 0.34482 0.34501 0.34553 0.34622 0.34667 0.34812 0.35215 0.35255 0.36138 0.36150 0.39228 0.42390 0.44493 0.45063 0.45126 0.46759 0.47952 0.49000 0.52164 0.53666 0.84048 0.91163 RFO step: Lambda=-2.06770220D-07. 1 2 3 0.00095276 0.00000128 0.00000000 0.00000052 0.00000029 0.00000029 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 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 A59 A60 A61 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 2.65148 2.74282 2.37204 2.95894 2.89309 2.88203 2.90479 2.56857 2.77986 1.93071 2.89022 2.08098 2.08714 2.66638 2.65923 2.07394 2.07989 2.07802 2.07877 2.08122 2.07561 2.08651 2.08342 2.08366 2.67495 2.06329 2.67837 2.06218 2.67775 2.65424 2.06707 2.06568 2.08586 2.08594 2.07955 2.15531 1.92905 1.89905 1.88926 1.96691 1.90200 1.87535 2.13686 2.05289 2.09344 1.99086 1.84958 1.83955 1.93429 1.95163 1.89136 2.03364 2.11686 2.13257 1.92075 1.88562 1.90822 1.91271 1.92396 1.91215 1.89525 1.89816 1.90981 1.92880 1.91200 1.91952 1.88229 1.97578 1.95400 1.86650 1.87328 1.90695 2.06649 2.15904 2.05766 2.06217 2.14674 2.07428 2.18095 1.99630 2.10594 2.11549 2.08135 2.08635 2.08371 2.07923 2.12025 2.17499 1.86839 2.23980 1.93115 1.93138 1.89511 1.90492 1.90025 1.90051 0.00931 -3.13233 -0.00204 3.13849 -1.05493 1.07785 3.08077 1.11356 -3.03684 -1.03392 -3.13672 -1.00393 0.99898 -1.00199 2.15568 -3.13106 0.02660 1.07207 -2.05344 -1.12935 0.95839 3.03825 1.01657 3.10432 -1.09901 3.11204 -1.08340 0.99646 3.12362 -1.05980 1.03735 1.02485 3.12462 -1.06142 -1.11137 0.98839 3.08554 3.14145 -0.00125 -0.00004 3.14044 -2.08615 2.08335 -0.00163 1.05534 -1.05834 3.13986 3.04284 -1.17900 0.98590 0.95725 3.01860 -1.09969 -1.15508 0.90627 3.07117 -3.12925 0.01425 -0.00389 3.13961 3.12587 -0.01513 0.00127 -3.13973 -3.13788 0.00376 0.00191 -3.13963 0.00155 -3.14084 -3.14061 0.00018 3.14056 -0.00157 -0.00108 3.13998 -0.00164 3.14050 3.14076 -0.00029 -0.00008 0.00019 -0.00010 -0.00006 0.00000 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00003 0.00004 0.00001 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00006 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 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-0.00014 -0.00015 -0.00021 -0.00016 -0.00019 -0.00025 -0.00020 0.00012 0.00051 0.00001 0.00041 -0.00010 -0.00010 0.00001 0.00001 -0.00031 0.00000 -0.00069 -0.00038 -0.00005 -0.00002 -0.00005 -0.00002 0.00024 0.00025 -0.00003 -0.00002 0.00006 0.00005 0.00003 0.00003 -0.00009 0.00065 -0.00012 -0.00024 0.00013 -0.00017 -0.00006 -0.00008 0.00002 0.00000 -0.00003 0.00005 0.00005 0.00009 0.00015 0.00004 0.00002 0.00002 0.00002 0.00000 0.00004 0.00000 0.00005 0.00005 0.00005 0.00005 0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00008 -0.00016 -0.00005 0.00007 0.00000 0.00000 0.00015 -0.00004 -0.00008 0.00012 -0.00016 0.00003 0.00001 0.00013 0.00004 -0.00006 -0.00004 -0.00001 0.00004 -0.00020 0.00001 -0.00003 0.00003 0.00001 0.00017 0.00000 0.00008 -0.00008 0.00006 -0.00005 -0.00001 0.00005 -0.00010 -0.00008 0.00016 -0.00001 0.00000 0.00001 -0.00017 0.00016 -0.00011 0.00002 0.00009 -0.00002 0.00008 -0.00006 0.00006 -0.00003 -0.00004 0.00005 0.00000 -0.00006 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-0.00115 -0.00122 -0.00110 -0.00120 -0.00129 -0.00118 -0.00128 -0.00038 0.00000 -0.00041 -0.00002 -0.00011 0.00032 -0.00008 0.00035 -0.00082 0.00069 -0.00118 0.00033 0.00030 0.00016 -0.00012 -0.00025 0.00087 0.00084 -0.00049 -0.00051 -0.00002 0.00001 0.00012 0.00014 2.65145 2.74348 2.37189 2.95874 2.89324 2.88186 2.90477 2.56850 2.77987 1.93072 2.89014 2.08102 2.08719 2.66641 2.65933 2.07397 2.07992 2.07804 2.07879 2.08123 2.07564 2.08652 2.08346 2.08370 2.67501 2.06332 2.67839 2.06218 2.67776 2.65427 2.06708 2.06570 2.08589 2.08595 2.07957 2.15518 1.92895 1.89899 1.88931 1.96691 1.90194 1.87552 2.13686 2.05283 2.09349 1.99068 1.84961 1.83953 1.93446 1.95165 1.89131 2.03360 2.11684 2.13263 1.92059 1.88562 1.90820 1.91276 1.92400 1.91224 1.89523 1.89823 1.90969 1.92884 1.91197 1.91957 1.88236 1.97566 1.95398 1.86661 1.87324 1.90696 2.06650 2.15886 2.05782 2.06207 2.14681 2.07431 2.18090 1.99641 2.10587 2.11553 2.08135 2.08630 2.08376 2.07927 2.12016 2.17484 1.86818 2.24017 1.93119 1.93149 1.89511 1.90490 1.90024 1.90038 0.01168 -3.13139 -0.00392 3.13675 -1.05538 1.07754 3.08040 1.11301 -3.03725 -1.03439 -3.13708 -1.00415 0.99871 -1.00158 2.15611 -3.13051 0.02719 1.07245 -2.05304 -1.13008 0.95764 3.03759 1.01567 3.10339 -1.09984 3.11119 -1.08428 0.99568 3.12381 -1.05953 1.03765 1.02516 3.12501 -1.06099 -1.11114 0.98871 3.08589 3.14096 -0.00160 -0.00039 3.14023 -2.08688 2.08254 -0.00235 1.05447 -1.05930 3.13900 3.04167 -1.18005 0.98475 0.95604 3.01750 -1.10089 -1.15637 0.90510 3.06989 -3.12963 0.01425 -0.00430 3.13959 3.12576 -0.01480 0.00119 -3.13937 -3.13870 0.00445 0.00074 -3.13930 0.00185 -3.14068 -3.14073 -0.00007 3.14143 -0.00073 -0.00157 3.13947 -0.00165 3.14051 3.14087 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000025 0.004554 0.000953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.130551e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 16 16 16 12 15 15 5 6 7 8 15 16 32 9 17 18 10 11 19 20 21 22 23 24 25 26 27 12 28 13 29 14 14 30 31 33 34 35 1.4031 1.4514 1.2552 1.5658 1.531 1.5251 1.5371 1.3592 1.471 1.0217 1.5294 1.1012 1.1045 1.411 1.4072 1.0975 1.1006 1.0996 1.1 1.1013 1.0984 1.1041 1.1025 1.1026 1.4155 1.0918 1.4173 1.0913 1.417 1.4046 1.0938 1.0931 1.1038 1.1038 1.1005 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 12 5 5 5 6 6 7 15 15 16 3 3 3 9 9 17 3 3 10 3 3 3 19 19 20 3 3 3 22 22 23 5 5 5 25 25 26 6 6 12 6 6 13 1 1 10 11 11 14 12 12 13 1 1 2 4 4 4 33 33 34 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 6 7 8 7 8 8 16 32 32 9 17 18 17 18 18 10 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 13 29 29 10 14 14 14 30 30 13 31 31 2 4 4 33 34 35 34 35 35 123.4902 110.5264 108.8077 108.2465 112.6954 108.9763 107.4495 122.4328 117.6219 119.9453 114.0677 105.9729 105.3983 110.8264 111.8199 108.3672 116.519 121.2869 122.1875 110.0506 108.0379 109.333 109.5904 110.2349 109.5582 108.5897 108.7567 109.4241 110.5122 109.5493 109.9801 107.8472 113.2036 111.9557 106.9427 107.3309 109.2602 118.401 123.7039 117.895 118.1537 122.9989 118.8474 124.959 114.3796 120.6614 121.2085 119.2524 119.539 119.3876 119.1308 121.4816 124.6176 107.0511 128.3313 110.6468 110.66 108.582 109.1436 108.8762 108.8913 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 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 15 15 12 12 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 16 16 32 32 15 15 15 32 32 32 3 3 3 17 17 17 18 18 18 3 3 11 11 3 3 10 10 6 6 28 28 6 6 29 29 1 1 10 10 11 11 30 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 14 2 4 9 17 18 9 17 18 9 17 18 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 33 34 35 33 34 35 25 26 27 25 26 27 25 26 27 12 28 12 28 13 29 13 29 1 14 1 14 14 30 14 30 13 31 13 31 12 31 12 0.5334 -179.4693 -0.1166 179.8225 -60.4433 61.7564 176.515 63.8024 -173.9979 -59.2393 -179.7209 -57.5212 57.2374 -57.4099 123.5112 -179.3967 1.5243 61.4254 -117.6536 -64.707 54.912 174.0791 58.2452 177.8642 -62.9686 178.3068 -62.0742 57.0929 178.9704 -60.7218 59.436 58.7195 179.0273 -60.8148 -63.677 56.6308 176.7887 179.9921 -0.0718 -0.0022 179.9339 -119.5274 119.3672 -0.0933 60.4667 -60.6387 179.9009 174.3418 -67.5516 56.4879 54.8466 172.9532 -63.0073 -66.181 51.9256 175.9651 -179.2929 0.8166 -0.223 179.8865 179.0992 -0.8668 0.073 -179.893 -179.7874 0.2154 0.1095 -179.8876 0.0888 -179.9569 -179.9438 0.0105 179.9406 -0.0898 -0.0619 179.9076 -0.0937 179.9374 179.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:9,16,7,8,5,13,11,14,10,6,12,15,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s6;s6;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325027 0.000000 4.847252 5.340848 0.000000 2.294489 2.319890 6.724123 0.000000 4.988105 5.771509 1.527246 6.727521 0.000000 3.594916 4.244952 1.530553 5.623793 2.538234 0.000000 5.994868 6.648485 1.525981 8.036950 2.472410 2.484576 0.000000 5.465241 5.306654 1.526148 7.005954 2.472175 2.484983 2.512954 0.000000 4.994670 6.333305 2.478754 6.919075 1.513059 2.979405 2.872851 3.813144 0.000000 2.386688 3.304157 2.460570 4.366972 2.813533 1.354740 3.675630 3.230947 3.134255 0.000000 4.150776 4.717367 2.460364 6.232753 3.715847 1.354575 2.731647 3.246168 3.957964 2.416135 0.000000 1.360832 2.670926 3.739035 3.532516 4.177705 2.343342 4.775469 4.442390 4.255081 1.394937 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7.864312 8.582584 6.885627 4.634436 7.613138 6.536870 4.150464 0.000000 4.281695 3.690142 8.361472 2.127761 8.339247 7.540788 9.840027 8.117706 8.918289 6.141535 8.344632 5.575438 7.909882 6.599049 3.202339 1.103790 7.359700 9.082923 10.216259 10.439380 10.079435 8.356911 8.916053 7.130049 9.001180 9.971858 8.424165 5.645959 9.425106 8.744697 6.509006 2.562649 0.000000 4.281547 3.688068 8.363955 2.127957 8.075483 7.538204 9.837019 8.402103 8.384267 6.141392 8.340147 5.573799 7.904905 6.594923 3.201617 1.103832 7.091441 8.868495 10.054327 10.432985 10.236977 8.810324 9.179781 7.458473 8.306569 9.455796 7.831819 5.648878 9.419923 8.738760 6.504320 2.563803 1.798864 0.000000 3.960095 2.495917 7.261506 2.099201 6.989372 6.657581 8.778996 7.064911 7.572909 5.269730 7.661418 5.047993 7.483274 6.296709 2.552803 1.100451 5.944984 7.661102 9.153179 9.267019 9.172512 7.508008 7.756957 6.043939 7.528930 8.659347 7.204337 4.557478 8.714046 8.438703 6.468198 3.025806 1.793125 1.793326 0.000000 0.8626573 0.2879074 0.2454909 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= 196 196 196 196 196 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 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= 9045 NPrTT= 45543 LenC2= 8204 LenP2D= 26847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.067474607674 -726.992083179785 0.075391427889 -727.299546826637 -0.307463646851 -727.253810099483 0.045736727153 -727.383485637550 -0.129675538066 -727.429054263404 -0.045568625855 -727.429435637308 -0.000381373904 -727.429691614980 -0.000255977671 -727.429702142897 -0.000010527917 -727.429824888224 -0.000122745327 -727.429824442652 0.000000445572 -727.429825319676 -0.000000877024 -727.429825403391 -0.000000083714 -727.429825442572 -0.000000039181 -727.429825447292 -0.000000004720 -727.429825447379 -0.000000000087 -727.429825447410 -0.000000000032 -727.429825447396 0.000000000015 -727.429825447 18 7.248898671674e+02 -3.973886873081e+03 1.373793087569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.15565658e+00 1.08149262e+00 -1.71351847e-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 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018576533 0.012825152 -0.025322329 0.013082401 -0.008058270 0.035256259 -0.000308569 -0.003517688 0.005931501 0.029521241 -0.010379974 -0.008176026 0.005923434 -0.001870973 -0.007874815 0.047860081 0.040657969 0.011791232 0.009820144 0.006411716 0.008121566 0.004470709 -0.003168551 -0.000636351 0.002854806 0.012799125 -0.014619152 -0.038427862 0.010920409 -0.007434787 -0.000419978 -0.044239916 0.004981612 0.018804097 -0.014181988 0.003836401 -0.004470394 -0.010833159 -0.001271598 -0.007171910 -0.012677761 -0.003865073 -0.044456175 0.018525033 -0.011438099 -0.005475116 0.002138607 -0.001292882 -0.005222003 -0.001606427 0.001528519 0.003762300 0.000897802 0.003800430 -0.001606877 -0.001104979 0.000788564 0.002751039 0.003319551 -0.000837787 -0.000807452 -0.003356175 0.000093407 -0.001653966 -0.002175442 0.002853265 0.003519988 0.003240865 0.002457565 -0.003206460 0.000460042 0.001044851 -0.000961413 0.004700743 -0.003220153 0.004630461 -0.001476577 -0.000942051 -0.005572890 -0.003574169 0.001299077 0.000824912 0.006712767 -0.000802197 0.006874082 0.001007364 0.001026309 0.000302198 -0.004918994 0.000321582 -0.005361889 -0.000979291 -0.001435027 0.001230502 -0.000398661 -0.005619312 -0.009651921 -0.002452399 0.002731344 -0.005461297 0.007951979 0.003648785 0.002580312 -0.001597730 0.003275370 0.047860081 0.012442958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.460382346556 -727.460404552072 -0.000022205516 -727.460404150866 0.000000401206 -727.460404669669 -0.000000518804 -727.460404671143 -0.000000001474 -727.460404680329 -0.000000009186 -727.460404680751 -0.000000000422 -727.460404680765 -0.000000000014 -727.460404680761 0.000000000003 -727.460404681 9 7.238512889670e+02 -3.937700997171e+03 1.356464063620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 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 -18.929078 -18.863213 -14.276454 -14.143524 -10.163623 -10.106028 -10.100249 -10.096774 -10.092049 -10.088886 -10.048484 -10.043632 -10.042231 -10.036456 -10.028081 -10.024860 -1.128672 -1.073216 -1.055382 -0.966983 -0.917112 -0.850076 -0.833617 -0.829241 -0.811632 -0.766249 -0.759730 -0.726564 -0.698471 -0.671600 -0.656263 -0.636777 -0.612775 -0.611331 -0.592196 -0.575393 -0.553834 -0.552125 -0.532382 -0.530068 -0.526551 -0.523626 -0.513832 -0.510991 -0.504114 -0.498776 -0.488237 -0.481670 -0.472397 -0.470747 -0.458847 -0.455664 -0.451585 -0.446159 -0.436483 -0.416112 -0.365884 -0.345532 -0.343948 -0.325887 -0.182089 -0.170990 -0.117270 -0.115313 -0.085642 -0.073844 -0.070550 -0.064016 -0.051308 -0.044333 -0.034368 -0.031156 -0.021307 -0.017848 -0.007670 0.008959 0.012872 0.016101 0.019384 0.022521 0.023881 0.036574 0.043777 0.045670 0.052612 0.056955 0.061794 0.068275 0.080343 0.081603 0.088520 0.100459 0.101365 0.113169 0.116865 0.121319 0.134113 0.137995 0.144771 0.157391 0.169021 0.171530 0.178941 0.183397 0.194964 0.201493 0.201779 0.204675 0.218006 0.220882 0.235637 0.243331 0.247813 0.252883 0.259097 0.262746 0.275822 0.282538 0.290792 0.309670 0.313739 0.319862 0.330533 0.350283 0.354833 0.372230 0.378834 0.399585 0.414757 0.438487 0.442900 0.466690 0.477116 0.490670 0.497592 0.519699 0.531336 0.547927 0.567400 0.584949 0.587736 0.638469 0.667105 0.701695 0.703835 0.721669 0.740130 0.761191 0.779077 0.793490 0.797319 0.818840 0.820747 0.841718 0.854488 0.865957 0.906652 0.923020 0.934987 0.952714 0.958136 0.969897 0.972375 0.975660 0.985364 0.990374 1.012593 1.019728 1.032972 1.056339 1.065109 1.078128 1.113264 1.152389 1.175441 1.234281 1.273719 1.296757 1.352128 1.480404 1.606402 1.613213 22.172186 22.253626 22.368139 22.413612 22.419402 22.421860 22.447570 22.450356 22.493332 22.520369 22.578448 22.649448 31.350070 31.362690 41.408135 41.421080 29.115233 29.117377 22.049591 22.045910 15.959981 15.956679 15.955723 15.957913 15.955656 15.955766 15.954097 15.952171 15.955296 15.953993 15.956169 15.957922 2.452323 1.784464 2.737897 2.064700 1.578512 1.425100 1.485454 1.636868 1.650361 1.565386 1.619373 1.425637 1.682692 1.550255 1.510250 1.497237 1.222003 1.423757 1.410760 1.248495 1.020773 1.440517 1.331437 1.404889 1.317750 1.397218 1.310132 1.278407 1.355351 1.863442 1.159711 1.325471 1.201867 1.440609 1.193741 1.178368 1.269655 1.365781 2.278914 1.685656 1.200451 2.470435 1.809216 1.854853 1.463697 1.620550 1.890649 2.372249 1.716911 1.840255 1.906328 1.575032 2.310506 1.252670 1.419302 1.443811 1.452314 1.306684 1.205245 1.337341 1.373452 1.616204 1.210091 1.641993 1.181837 1.251734 1.533805 1.250991 1.229321 1.157292 1.304088 1.595877 1.019454 1.312179 1.450511 1.411434 1.283232 1.386045 1.532783 1.376002 1.419571 1.415138 1.835866 1.658662 1.591859 1.494591 1.471807 1.759086 1.413751 1.600983 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0.00493 -0.12401 -0.11113 0.00256 -0.00069 -0.00622 -0.00606 0.00890 0.05474 -0.00727 0.02202 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13231 0.85938 0.94469 0.89463 1.05426 1.12893 1.25873 0.26860 0.31539 0.46284 1.13250 0.85921 0.97199 0.85461 1.21054 1.09630 1.08326 0.37533 0.30753 0.39445 1.15949 0.83073 0.82461 0.84903 0.98690 0.99802 0.99136 0.20018 0.20672 0.18665 1.15910 0.83126 0.82359 0.69644 0.94846 1.01704 1.15971 0.09234 0.19842 0.43190 1.17442 0.81407 0.74053 0.64103 0.98125 0.73895 0.87651 0.19921 0.07618 0.05833 1.17441 0.81390 0.75636 0.36168 0.84571 0.85595 0.85362 -0.18571 -0.22016 0.17585 1.17428 0.81420 0.73732 0.72506 0.73551 0.95223 0.98849 0.06889 0.20647 0.20744 1.17432 0.81416 0.73989 0.71791 0.98281 0.97234 0.70892 0.18910 0.21142 0.04981 1.17418 0.81438 0.72237 0.70996 0.94334 0.94927 0.84055 0.19881 0.23483 0.09366 1.17425 0.81398 0.74433 0.55507 0.89310 0.94898 0.81636 0.00969 0.23502 0.24748 1.17432 0.81406 0.74766 0.57647 0.95265 0.88447 0.79942 0.15323 0.06237 0.22010 1.17446 0.81394 0.77440 0.33030 0.76526 0.93509 0.82824 -0.02944 -0.07507 0.15492 1.17441 0.81409 0.75660 0.55020 0.90997 0.92808 0.76704 -0.04967 0.14090 0.21035 1.17437 0.81404 0.75382 0.58360 0.94425 0.89569 0.78037 0.11266 0.12482 0.21035 1.17455 0.81435 0.80138 0.13450 0.86735 0.79316 0.79762 0.03841 0.11983 0.14663 1.17424 0.81443 0.73357 0.70879 0.89489 0.84163 0.95607 0.14878 0.12778 0.20083 0.51290 0.21168 0.51195 0.23946 0.50893 0.21080 0.50825 0.22813 0.50775 0.22099 0.50651 0.21863 0.50826 0.23739 0.50825 0.20673 0.50275 0.22903 0.50972 0.25337 0.50533 0.23823 0.49942 0.18742 0.51506 0.21965 0.51144 0.22928 0.50761 0.20837 0.48592 0.16376 0.50889 0.23969 0.50890 0.23999 0.50502 0.22332 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.319763 -0.285735 -0.233677 -0.358264 -0.300484 0.568398 -0.609878 -0.560687 -0.681337 -0.438253 -0.384738 0.327918 -0.201964 -0.393962 0.312214 -0.601007 0.275425 0.248585 0.280262 0.263613 0.271256 0.274865 0.254351 0.285024 0.268224 0.236906 0.256446 0.313158 0.265288 0.259288 0.284024 0.350317 0.251421 0.251105 0.271663 1.00000 2.32295342e+00 3.08839227e-01 3.28161789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9044 0.7850 0.8341 6.0144 -22.5946 -79.0604 -87.6399 4.0493 6.1191 3.2652 40.5037 -15.9621 -24.5416 4.0493 6.1191 3.2652 -80.2007 -35.3984 12.5935 9.8478 33.6206 14.9588 11.8947 3.2065 -16.6435 0.1857 -2760.1317 -1102.7594 -506.0862 -10.3028 59.0049 112.7986 -43.1811 41.9110 -92.1278 -772.9874 -728.5089 -274.1483 -4.9282 4.2844 56.1052 0 -727.4604047 4.01E-9 4.944E-5 30.1134922,-11.867416,-18.2460761,3.0105387,4.5494255,2.4275972 C01 [X(C12H19N2O2)] 2.2220529 0.132124 0.3105663 @ 0.000123465 -0.000217519 0.000003493 0.000000819 -0.000123193 -0.000019439 0.000046460 0.000039189 -0.000013409 0.000000473 -0.000037285 -0.000031014 -0.000002070 -0.000055762 0.000020030 -0.000018728 0.000020107 0.000007648 -0.000009691 0.000016882 0.000013510 0.000019738 -0.000012837 -0.000024158 0.000005273 0.000020311 -0.000001374 -0.000027541 -0.000015950 0.000046650 0.000029818 -0.000048371 -0.000029108 -0.000067044 0.000076518 -0.000131581 -0.000011006 0.000012147 0.000005240 0.000016137 -0.000026584 0.000016924 -0.000059061 0.000337969 0.000077160 -0.000006425 -0.000019236 0.000016452 -0.000013017 0.000014014 0.000008165 0.000010084 0.000007105 0.000011612 -0.000018482 -0.000004528 -0.000017166 -0.000003622 0.000010050 -0.000010417 -0.000003139 0.000001984 0.000001781 0.000000604 -0.000007111 -0.000002722 -0.000007659 0.000002715 0.000004423 -0.000014708 0.000001443 -0.000004597 -0.000019173 -0.000002621 0.000005313 0.000012053 -0.000000965 0.000006728 -0.000008380 -0.000011054 -0.000000541 0.000004615 0.000024006 0.000015474 0.000000100 0.000010324 -0.000003703 0.000003611 -0.000004763 -0.000004561 0.000003598 -0.000000801 -0.000003477 0.000009113 -0.000012778 0.000023182 -0.000006679 -0.000003166 0.000001123 0.000010882 0.000010345 0.000007245 -0.000000420 -0.000000586 0.000005114 204.1405999999999 AuxInfo=1/0/N:9,16,7,8,5,13,11,14,10,6,12,15,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s6;s6;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000046039 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 1 1 AuxInfo=1/0/N:9,16,7,8,5,13,11,14,10,6,12,15,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s6;s6;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9149.inp" -scrdir="/scratch/" chk=000046039-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 000046039 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000449 0.000085 0.083406 0.029176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.330398e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.9252213652 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 204.1405999999999 AuxInfo=1/0/N:9,16,7,8,5,13,11,14,10,6,12,15,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s6;s6;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398391 0.000000 5.002219 4.785410 0.000000 2.260783 2.353600 6.715833 0.000000 5.324314 4.649509 1.565803 6.735442 0.000000 3.751389 4.181747 1.530958 5.723115 2.544928 0.000000 6.280892 6.295201 1.525106 8.142272 2.513453 2.543918 0.000000 5.313814 4.717718 1.537150 6.764913 2.514315 2.497429 2.468752 0.000000 5.643547 5.323197 2.596959 7.139153 1.529438 3.076271 3.072981 3.910485 0.000000 2.499694 2.822069 2.502741 4.331681 3.015614 1.410988 3.832158 3.005203 3.606219 0.000000 4.233231 5.269377 2.561576 6.423295 3.666623 1.407201 2.857718 3.578854 3.803690 2.467076 0.000000 1.403103 2.941952 3.807758 3.603562 4.341325 2.427873 4.971621 4.310089 4.652615 1.415525 2.834392 0.000000 3.670222 5.309523 3.845190 5.930665 4.810875 2.423050 4.274914 4.721402 4.806372 2.828118 1.417330 2.435982 0.000000 2.370230 4.338735 4.339414 4.607429 5.094179 2.809358 5.156065 5.028038 5.174042 2.461178 2.458582 1.417006 1.404561 0.000000 1.451436 1.255229 5.360596 1.359230 5.408436 4.421891 6.799289 5.440471 5.891077 3.015520 5.238974 2.514526 4.942069 3.746131 0.000000 3.679273 2.937922 7.679741 1.471037 7.526754 6.874595 9.166661 7.581230 8.002811 5.463638 7.718077 4.951865 7.337557 6.046270 2.481157 0.000000 4.713892 3.682512 2.147876 5.859859 1.101206 2.743541 3.437604 2.667439 2.179323 2.660434 4.055170 3.962893 4.995283 4.971794 4.560443 6.539837 0.000000 6.325378 5.414442 2.142424 7.617779 1.104467 3.460853 2.677986 2.657040 2.194255 3.996764 4.533179 5.369425 5.775258 6.132517 6.296714 8.298523 1.788573 0.000000 6.438824 6.674620 2.162895 8.387849 2.782759 2.781279 1.097479 3.437453 2.747815 4.108942 2.762113 5.097794 4.104791 5.103049 7.074855 9.475323 3.784136 3.096399 0.000000 7.125731 6.834141 2.139363 8.844580 2.670040 3.475529 1.100632 2.687453 3.345251 4.631264 3.948848 5.880044 5.365820 6.191064 7.486737 9.759298 3.639835 2.363034 1.796070 0.000000 6.465958 6.694471 2.155358 8.412597 3.473348 2.808750 1.099640 2.663956 4.099839 4.130834 2.801684 5.126663 4.143929 5.138625 7.098531 9.497786 4.269468 3.653954 1.802354 1.797479 0.000000 5.452441 5.194582 2.156620 7.023524 3.471929 2.703136 2.712624 1.100039 4.734419 3.310969 3.459009 4.405192 4.513735 4.917316 5.748038 7.926010 3.670600 3.669247 3.707451 3.085688 2.440074 0.000000 6.339303 5.502796 2.159741 7.668016 2.730173 3.451164 2.655412 1.101334 4.166024 4.017015 4.477574 5.366484 5.714122 6.094246 6.350224 8.373032 3.013595 2.402543 3.680290 2.401639 2.945273 1.808886 0.000000 4.721358 3.787025 2.166147 5.907235 2.728136 2.732697 3.430399 1.098368 4.165192 2.681154 4.001210 3.952434 4.931083 4.925241 4.615640 6.612986 2.413957 2.993650 4.289106 3.673904 3.691279 1.795857 1.801673 0.000000 6.099279 5.492000 3.524361 7.318394 2.143221 4.027606 4.075930 4.655770 1.104133 4.298159 4.839837 5.298647 5.742729 5.950541 6.145984 8.028106 2.454174 2.544878 3.785488 4.171743 5.134345 5.585499 4.795208 4.752364 0.000000 6.528021 6.370023 2.955806 8.154573 2.209843 3.580326 2.851238 4.329778 1.102497 4.405925 4.013634 5.423251 5.114978 5.732815 6.897218 9.069419 3.115121 2.536566 2.259028 3.010290 3.886094 5.052202 4.449502 4.814339 1.773159 0.000000 4.905189 4.971973 2.851855 6.517416 2.194541 2.737581 3.453428 4.255062 1.102624 3.134946 3.276259 3.921248 4.034512 4.320578 5.325357 7.496766 2.567804 3.118013 3.002953 4.010452 4.328993 4.943696 4.752177 4.418268 1.777702 1.798126 0.000000 2.736571 2.063414 2.739626 4.037633 2.865569 2.211959 4.237380 2.906271 3.694144 1.091848 3.472774 2.154533 3.919128 3.433132 2.680257 4.940283 2.152588 3.728355 4.642521 4.833135 4.655830 3.443060 3.793536 2.241881 4.172697 4.629905 3.433244 0.000000 5.322664 6.289844 2.824130 7.513695 3.987026 2.200846 2.501369 3.887313 4.023833 3.468308 1.091257 3.925212 2.166134 3.433774 6.318993 8.799702 4.612127 4.686701 2.232355 3.580763 2.275462 3.685067 4.612438 4.549016 5.115286 3.933410 3.655165 4.399217 0.000000 4.533909 6.348714 4.729584 6.768573 5.733197 3.414789 4.893822 5.630675 5.594681 3.921961 2.172668 3.427151 1.093843 2.164300 5.886111 8.210515 6.013117 6.660698 4.596165 5.993141 4.636588 5.319373 6.581929 5.935044 6.548688 5.750470 4.802824 5.012905 2.478353 0.000000 2.548881 4.842035 5.432039 4.563166 6.144498 3.902332 6.223281 6.076547 6.144523 3.442952 3.455673 2.170455 2.184325 1.093113 3.999822 6.034193 5.966017 7.197578 6.124069 7.270161 6.160470 5.916277 7.154596 5.914604 6.862599 6.704833 5.222071 4.317747 4.341528 2.514770 0.000000 2.309461 3.223543 7.187662 1.021690 7.322631 6.034235 8.538211 7.331248 7.617756 4.710506 6.527989 3.710008 5.822770 4.433006 2.044277 2.169851 6.533521 8.268219 8.712480 9.326256 8.739398 7.490708 8.297920 6.556544 7.864312 8.582584 6.885628 4.634436 7.613138 6.536871 4.150465 0.000000 4.281695 3.690142 8.361472 2.127761 8.339247 7.540789 9.840027 8.117706 8.918289 6.141535 8.344632 5.575438 7.909882 6.599050 3.202339 1.103791 7.359700 9.082923 10.216258 10.439380 10.079435 8.356912 8.916052 7.130049 9.001180 9.971859 8.424165 5.645960 9.425106 8.744696 6.509006 2.562648 0.000000 4.281548 3.688069 8.363955 2.127958 8.075484 7.538205 9.837019 8.402104 8.384267 6.141393 8.340148 5.573800 7.904905 6.594924 3.201618 1.103832 7.091441 8.868495 10.054328 10.432986 10.236978 8.810324 9.179780 7.458473 8.306569 9.455796 7.831820 5.648879 9.419924 8.738760 6.504320 2.563803 1.798865 0.000000 3.960095 2.495917 7.261506 2.099200 6.989372 6.657581 8.778996 7.064911 7.572909 5.269730 7.661418 5.047994 7.483274 6.296710 2.552803 1.100450 5.944984 7.661102 9.153179 9.267019 9.172512 7.508008 7.756957 6.043938 7.528930 8.659347 7.204337 4.557478 8.714046 8.438702 6.468198 3.025806 1.793125 1.793326 0.000000 C12H19N2O2(1+) 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 0 204.1405999999999 AuxInfo=1/0/N:9,16,7,8,5,13,11,14,10,6,12,15,4,3,2,1/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4,15.1/rA:35OO1N4NCC3CCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s5;s6;s6;s1s10;s11;s12s13;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8626572 0.2879074 0.2454909 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= 9045 NPrTT= 45543 LenC2= 8204 LenP2D= 26847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.113287895515 -727.017838924256 0.095448971259 -727.321732200991 -0.303893276735 -727.260414322951 0.061317878039 -727.422011735625 -0.161597412673 -727.458529077416 -0.036517341791 -727.460057557165 -0.001528479749 -727.460348180463 -0.000290623298 -727.460370124671 -0.000021944209 -727.460384803172 -0.000014678501 -727.460383299780 0.000001503392 -727.460385282941 -0.000001983160 -727.460385278741 0.000000004200 -727.460385320372 -0.000000041631 -727.460385325680 -0.000000005308 -727.460385325909 -0.000000000229 -727.460385325923 -0.000000000015 -727.460385325929 -0.000000000005 -727.460385326 18 7.238512843668e+02 -3.937700977004e+03 1.356464085947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025012. 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= 19701 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= 8.28D-15 1.00D-09 XBig12= 3.18D+02 9.96D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.04D+02 3.16D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.02D-01 5.35D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 7.11D-05 9.75D-04. 55 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 9.72D-09 1.07D-05. 6 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 6.22D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 3.52D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.875 3.584 151.530 -4.030 4.793 96.489 334.566 -1.574 290.551 -11.586 17.531 145.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2214.400S 2017-05-14T14:22:38.000+02:00 -18.92907 -18.86321 -14.27645 -14.14352 -10.16362 -10.10604 -10.10025 -10.09677 -10.09205 -10.08888 -10.04848 -10.04364 -10.04224 -10.03646 -10.02808 -10.02486 -1.12867 -1.07321 -1.05538 -0.96698 -0.91711 -0.85007 -0.83362 -0.82924 -0.81163 -0.76625 -0.75973 -0.72656 -0.69847 -0.67160 -0.65626 -0.63678 -0.61277 -0.61133 -0.59220 -0.57539 -0.55383 -0.55212 -0.53238 -0.53007 -0.52655 -0.52362 -0.51383 -0.51099 -0.50411 -0.49878 -0.48824 -0.48167 -0.47240 -0.47075 -0.45885 -0.45567 -0.45158 -0.44616 -0.43648 -0.41611 -0.36589 -0.34553 -0.34395 -0.32588 -0.18209 -0.17099 -0.11727 -0.11531 -0.08565 -0.07385 -0.07055 -0.06402 -0.05131 -0.04433 -0.03437 -0.03115 -0.02130 -0.01785 -0.00767 0.00895 0.01287 0.01610 0.01940 0.02252 0.02388 0.03658 0.04378 0.04567 0.05261 0.05696 0.06179 0.06828 0.08036 0.08161 0.08852 0.10046 0.10136 0.11316 0.11686 0.12132 0.13412 0.13800 0.14478 0.15739 0.16902 0.17150 0.17894 0.18339 0.19495 0.20149 0.20180 0.20467 0.21799 0.22088 0.23565 0.24333 0.24782 0.25289 0.25908 0.26274 0.27582 0.28253 0.29080 0.30965 0.31375 0.31985 0.33055 0.35031 0.35483 0.37223 0.37883 0.39959 0.41474 0.43847 0.44289 0.46670 0.47711 0.49067 0.49760 0.51973 0.53134 0.54791 0.56732 0.58494 0.58774 0.63849 0.66707 0.70169 0.70383 0.72166 0.74013 0.76119 0.77908 0.79350 0.79732 0.81885 0.82076 0.84171 0.85447 0.86596 0.90666 0.92300 0.93497 0.95271 0.95814 0.96990 0.97237 0.97565 0.98536 0.99037 1.01260 1.01973 1.03296 1.05635 1.06509 1.07813 1.11326 1.15239 1.17544 1.23429 1.27374 1.29678 1.35212 1.48040 1.60640 1.61321 22.17218 22.25363 22.36814 22.41362 22.41940 22.42186 22.44757 22.45035 22.49334 22.52036 22.57844 22.64944 31.35007 31.36270 41.40814 41.42108 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.319725 -0.285727 -0.233738 -0.358321 -0.300268 0.568424 -0.609929 -0.560586 -0.681435 -0.438120 -0.384609 0.327730 -0.201947 -0.394006 0.312264 -0.601034 0.275385 0.248559 0.280255 0.263645 0.271261 0.274862 0.254326 0.285010 0.268233 0.236914 0.256455 0.313083 0.265209 0.259264 0.284039 0.350311 0.251422 0.251112 0.271680 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.319725 -0.285727 -0.233738 -0.008010 0.223676 0.568424 0.205234 0.253612 0.080167 -0.125037 -0.119400 0.327730 0.057317 -0.109967 0.312264 0.173180 1.00000 2.20555836e+00 -3.44465840e-01 -2.61616313e-01 2.00875319e+02 3.58367106e+00 1.51530306e+02 -4.02988319e+00 4.79254543e+00 9.64893692e+01 -6.6908 -5.0197 0.0003 0.0006 0.0007 9.0677 26.1370 39.4220 63.0264 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 25.8337 39.4117 62.9833 72.8174 91.2019 91.4756 128.9900 171.4985 188.1192 205.2700 218.7801 239.1179 255.4725 288.2028 318.6342 331.0553 339.2749 345.8001 364.2524 392.3736 440.2041 464.9505 486.0410 531.6016 593.8495 615.0734 628.4895 656.2755 677.9811 690.8338 695.0774 762.8562 792.1699 800.1317 832.5390 881.5605 905.6413 914.1171 925.4590 959.8000 985.5546 989.1614 1009.8546 1053.7961 1066.8471 1085.4717 1109.9220 1112.5808 1113.7798 1125.1620 1149.2542 1168.1191 1175.4202 1192.0730 1206.1869 1218.7915 1230.4649 1306.8034 1308.9932 1356.8033 1391.8460 1407.1729 1422.5968 1434.6708 1436.5573 1445.2997 1456.4922 1459.1299 1467.2808 1473.6082 1475.9223 1479.7600 1481.1815 1485.6217 1489.9523 1503.7393 1514.7999 1582.4229 1619.8928 1717.2721 3000.7056 3007.8185 3027.7070 3034.4752 3037.1815 3087.6582 3096.9051 3103.2604 3123.1800 3129.8540 3142.3515 3147.0102 3158.7511 3163.4458 3165.2239 3172.9907 3184.3857 3194.3059 3562.9857 3.5406 4.6832 4.2724 2.8724 3.3622 1.1338 2.0559 3.2814 2.8533 1.1013 1.8774 4.6890 1.6427 4.0030 2.0682 2.9959 4.0823 1.7395 2.7889 3.2225 3.0073 3.5161 3.0856 3.0167 6.8559 3.2499 1.2839 6.7360 8.1681 2.5391 5.1866 2.6962 1.4999 1.2383 4.3053 3.1299 1.4938 2.1948 1.9075 2.3102 5.8638 1.3367 1.9167 5.8434 1.5422 1.6925 1.5557 1.6664 1.4443 1.2898 1.6951 1.9141 2.2363 1.2798 1.7072 1.6844 2.6441 1.3288 1.2867 1.2834 6.7713 1.1989 1.1466 1.6532 1.4459 1.2163 1.0953 1.2727 1.1029 1.1407 1.0538 1.8518 1.0417 1.0493 1.0791 1.0610 1.4065 6.7478 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