Gaussian 09 GINC-KIMIK2033 CBGUSER 000112047 EM64L-G09RevD.01 4-Oct-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 126.0917 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s5;s6s8;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16735.inp" -scrdir="/scratch/" chk=000112047.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 000112047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 7 10 23 4 5 7 11 6 10 12 8 13 14 9 15 16 17 18 9 19 20 21 22 1.213 1.4848 1.4009 1.0062 1.5559 1.5372 1.5612 1.1104 1.5289 1.534 1.1214 1.5314 1.1059 1.1096 1.5308 1.1125 1.108 1.1102 1.1067 1.5323 1.1064 1.1062 1.1082 1.106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 4 4 4 5 5 7 3 3 3 6 6 10 3 3 3 8 8 13 4 4 4 9 9 15 2 2 2 3 3 17 5 5 5 9 9 19 6 6 6 8 8 21 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 23 23 5 7 11 7 11 11 6 10 12 10 12 12 8 13 14 13 14 14 9 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 4 4 112.8281 121.5574 124.8484 114.3048 103.4122 109.3944 109.8378 109.1893 110.5872 116.8567 104.2098 108.1998 113.0949 107.6165 106.3169 112.3295 109.5367 109.8358 110.1341 108.7502 106.0582 113.8624 108.7398 108.873 109.5498 109.4054 106.1191 104.1933 110.0386 111.4486 111.1913 112.6744 107.3277 109.8734 110.425 109.9298 110.2349 110.2374 106.08 110.6037 109.8489 109.8503 110.1078 110.4057 105.921 123.1238 129.2345 107.5694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 23 23 23 7 7 23 23 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 17 18 3 17 18 1 4 1 4 6 10 12 6 10 12 6 10 12 8 13 14 8 13 14 8 13 14 2 17 18 2 17 18 2 17 18 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 6 21 22 6 21 22 6 21 22 11.8105 -107.4735 133.5853 -158.6232 82.0928 -36.8484 -176.7467 6.0871 -6.6833 176.1506 33.8343 -91.7418 155.4074 153.2073 27.6313 -85.2195 -88.9408 145.4832 32.6324 -44.2128 -166.9372 76.9573 -159.9026 77.373 -38.7325 78.6736 -44.0509 -160.1564 -24.1374 94.3608 -145.0973 98.2643 -143.2374 -22.6955 -141.1534 -22.6551 97.8868 -37.6959 -160.1388 84.6593 83.3056 -39.1373 -154.3392 -159.5739 77.9832 -37.2188 161.616 -21.4483 33.6928 -149.3714 -84.1893 92.7464 59.0287 -62.7779 -179.484 -178.5844 59.609 -57.0971 -62.7621 175.4313 58.7253 51.6613 -70.0871 173.7847 173.658 51.9096 -64.2186 -70.4006 167.851 51.7228 -62.515 59.0808 175.6879 59.4049 -178.9993 -62.3923 176.1819 -62.2222 54.3848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3660 LenP2D= 13414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.87D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00492 0.00620 0.00663 0.00867 0.01500 0.02167 0.02357 0.03499 0.03727 0.03964 0.04229 0.04332 0.04662 0.04697 0.04808 0.04871 0.05362 0.05583 0.05761 0.05939 0.06265 0.07469 0.07601 0.07932 0.08015 0.08042 0.08313 0.08344 0.08759 0.09840 0.11960 0.12149 0.14538 0.15555 0.17035 0.19166 0.21990 0.24322 0.25373 0.26241 0.27473 0.27809 0.28029 0.28380 0.29119 0.29765 0.31401 0.32314 0.32546 0.32569 0.32632 0.32777 0.32811 0.32922 0.32974 0.33014 0.33023 0.33048 0.33282 0.42386 0.46688 0.86293 RFO step: Lambda=-2.70064847D-06. 1 2 3 0.00187088 0.00000412 0.00000000 0.00000931 0.00000823 0.00000823 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.38594 2.79047 2.62500 1.92754 2.94892 2.93244 2.95104 2.08929 2.91456 2.92678 2.10102 2.92048 2.09326 2.09711 2.92055 2.09096 2.09460 2.09651 2.08958 2.92165 2.09810 2.09171 2.09469 2.09151 1.99058 2.16654 2.12488 1.96112 1.78698 1.93670 1.93027 1.91118 1.93523 2.03943 1.79996 1.89411 1.98988 1.89031 1.83796 1.96798 1.90329 1.89954 1.93350 1.89159 1.86479 1.97061 1.88612 1.90083 1.92530 1.90269 1.87581 1.78500 1.94363 1.94392 1.94731 1.95304 1.89063 1.92447 1.91885 1.91560 1.91133 1.92783 1.86490 1.93575 1.91256 1.91143 1.90914 1.92898 1.86459 2.20012 2.22530 1.85747 0.34352 -1.73836 2.43226 -2.84970 1.35160 -0.76097 3.14044 0.02387 0.04910 -3.06746 0.69782 -1.49962 2.84015 2.76905 0.57161 -1.37180 -1.44845 2.63729 0.69388 -0.82749 -2.98293 1.27197 -2.81243 1.31532 -0.71297 1.33305 -0.82238 -2.85067 -0.55194 1.52735 -2.63428 1.54093 -2.66296 -0.54141 -2.61866 -0.53937 1.58218 -0.74566 -2.88006 1.37043 1.35366 -0.78075 -2.81344 -2.88995 1.25883 -0.77387 2.78461 -0.38249 0.55568 -2.61142 -1.51400 1.60209 1.02015 -1.08895 -3.13546 -3.12444 1.04964 -0.99687 -1.08386 3.09022 1.04371 0.90788 -1.20165 3.04152 3.02017 0.91063 -1.12938 -1.20715 2.96650 0.92648 -1.04991 1.06165 3.10989 1.06369 -3.10794 -1.05970 3.11296 -1.05868 0.98957 -0.00084 -0.00018 0.00033 0.00012 -0.00011 0.00021 0.00006 -0.00004 -0.00006 -0.00021 0.00007 -0.00010 0.00004 -0.00002 0.00010 -0.00005 0.00010 0.00013 -0.00015 -0.00007 0.00002 0.00006 0.00002 0.00002 -0.00022 0.00002 0.00020 0.00001 -0.00002 -0.00003 0.00008 -0.00001 -0.00003 -0.00007 0.00000 0.00000 0.00011 0.00001 -0.00006 0.00002 0.00002 -0.00001 -0.00005 0.00003 0.00001 0.00007 -0.00001 0.00003 -0.00002 -0.00003 -0.00004 0.00012 -0.00009 -0.00015 0.00005 0.00005 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00010 -0.00001 0.00011 0.00003 -0.00005 0.00008 -0.00006 -0.00014 -0.00001 -0.00002 -0.00003 0.00007 0.00006 0.00000 -0.00010 -0.00004 0.00009 -0.00001 0.00005 0.00003 -0.00007 0.00000 0.00000 0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00005 0.00000 -0.00001 -0.00006 -0.00007 0.00003 -0.00002 -0.00003 0.00007 0.00000 -0.00001 0.00009 -0.00005 -0.00006 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00003 0.00004 0.00006 0.00005 0.00005 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00025 -0.00001 -0.00013 0.00016 0.00006 -0.00015 0.00000 -0.00019 -0.00012 0.00010 0.00001 -0.00003 -0.00007 -0.00003 0.00001 -0.00002 0.00009 -0.00006 -0.00004 -0.00006 0.00001 -0.00007 0.00000 0.00005 0.00000 -0.00007 -0.00007 0.00010 0.00018 -0.00013 -0.00008 0.00002 -0.00002 0.00005 -0.00006 0.00017 0.00006 -0.00023 0.00004 0.00008 0.00001 -0.00013 0.00005 -0.00006 -0.00004 0.00027 -0.00019 0.00000 -0.00004 0.00001 -0.00013 -0.00002 0.00027 -0.00030 0.00018 -0.00001 0.00014 0.00000 0.00004 -0.00005 -0.00009 -0.00006 -0.00008 -0.00003 0.00007 0.00014 -0.00010 0.00001 0.00000 0.00004 0.00003 0.00042 0.00085 0.00068 -0.00158 -0.00115 -0.00132 -0.00120 -0.00056 0.00076 0.00140 0.00020 -0.00005 0.00022 0.00007 -0.00018 0.00008 0.00023 -0.00002 0.00024 0.00022 0.00030 0.00031 0.00022 0.00030 0.00032 0.00034 0.00042 0.00043 -0.00006 -0.00030 -0.00039 -0.00016 -0.00039 -0.00049 -0.00033 -0.00057 -0.00066 -0.00047 -0.00064 -0.00069 -0.00027 -0.00044 -0.00049 -0.00042 -0.00059 -0.00064 0.00114 0.00049 0.00102 0.00036 0.00101 0.00035 -0.00027 -0.00030 -0.00026 -0.00023 -0.00026 -0.00022 -0.00034 -0.00038 -0.00034 0.00029 0.00019 0.00015 0.00061 0.00050 0.00047 0.00059 0.00049 0.00045 0.00006 0.00006 0.00009 0.00012 0.00013 0.00016 -0.00003 -0.00002 0.00001 -0.00094 -0.00050 0.00088 0.00026 -0.00072 0.00094 0.00015 -0.00012 -0.00044 -0.00077 0.00026 -0.00017 0.00014 -0.00008 0.00020 -0.00016 0.00032 0.00044 -0.00048 -0.00017 0.00008 0.00020 0.00008 0.00005 -0.00107 -0.00030 0.00092 0.00039 -0.00027 -0.00106 0.00102 0.00008 -0.00018 -0.00076 0.00018 -0.00051 0.00165 -0.00001 -0.00062 0.00072 -0.00019 0.00000 -0.00072 0.00021 -0.00004 -0.00002 0.00052 0.00045 0.00020 -0.00017 -0.00103 0.00027 -0.00085 -0.00194 0.00141 0.00074 0.00033 0.00018 0.00011 -0.00002 -0.00046 0.00048 -0.00031 -0.00039 0.00001 0.00041 0.00009 0.00014 -0.00026 -0.00048 -0.00007 0.00055 0.00230 0.00089 0.00241 -0.00750 -0.00891 -0.00739 -0.00248 -0.00243 0.00710 0.00714 0.00037 -0.00142 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0.00014 -0.00087 -0.00167 0.00111 0.00092 0.00032 0.00032 0.00011 0.00003 -0.00050 0.00039 -0.00037 -0.00047 -0.00002 0.00048 0.00023 0.00004 -0.00025 -0.00052 -0.00007 0.00057 0.00271 0.00174 0.00309 -0.00908 -0.01006 -0.00871 -0.00368 -0.00299 0.00785 0.00854 0.00057 -0.00147 -0.00040 0.00167 -0.00037 0.00070 0.00099 -0.00105 0.00002 0.00195 0.00260 0.00276 0.00143 0.00208 0.00225 0.00103 0.00168 0.00185 -0.00136 -0.00178 0.00008 -0.00067 -0.00109 0.00077 -0.00017 -0.00059 0.00127 -0.00306 -0.00383 -0.00319 -0.00183 -0.00260 -0.00196 -0.00177 -0.00253 -0.00190 0.00260 0.00189 0.00225 0.00154 0.00173 0.00103 -0.00258 -0.00223 -0.00187 -0.00281 -0.00246 -0.00209 -0.00326 -0.00291 -0.00254 0.00262 0.00265 0.00269 0.00373 0.00377 0.00380 0.00248 0.00252 0.00255 0.00043 0.00026 0.00011 0.00045 0.00028 0.00013 -0.00007 -0.00025 -0.00039 2.38496 2.79023 2.62588 1.92767 2.94836 2.93344 2.95103 2.08917 2.91393 2.92589 2.10138 2.92032 2.09338 2.09697 2.92072 2.09081 2.09491 2.09704 2.08904 2.92144 2.09812 2.09193 2.09471 2.09156 1.98953 2.16618 2.12568 1.96143 1.78680 1.93582 1.93116 1.91118 1.93507 2.03865 1.80018 1.89353 1.99171 1.89036 1.83711 1.96873 1.90318 1.89955 1.93265 1.89185 1.86469 1.97055 1.88691 1.90109 1.92550 1.90248 1.87479 1.78514 1.94276 1.94225 1.94842 1.95396 1.89094 1.92479 1.91896 1.91563 1.91082 1.92822 1.86454 1.93527 1.91255 1.91192 1.90937 1.92902 1.86434 2.19959 2.22523 1.85804 0.34624 -1.73662 2.43535 -2.85879 1.34154 -0.76968 3.13676 0.02088 0.05695 -3.05892 0.69839 -1.50109 2.83975 2.77073 0.57124 -1.37110 -1.44746 2.63624 0.69390 -0.82554 -2.98033 1.27473 -2.81100 1.31740 -0.71072 1.33409 -0.82070 -2.84882 -0.55330 1.52557 -2.63420 1.54026 -2.66405 -0.54064 -2.61883 -0.53996 1.58346 -0.74872 -2.88389 1.36724 1.35183 -0.78335 -2.81540 -2.89172 1.25629 -0.77576 2.78720 -0.38060 0.55792 -2.60988 -1.51226 1.60312 1.01757 -1.09118 -3.13733 -3.12725 1.04718 -0.99896 -1.08712 3.08731 1.04117 0.91050 -1.19900 3.04420 3.02390 0.91440 -1.12558 -1.20467 2.96902 0.92903 -1.04947 1.06190 3.11000 1.06414 -3.10767 -1.05956 3.11288 -1.05893 0.98918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000836 0.000096 0.006868 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.607875e-06 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 7 10 23 4 5 7 11 6 10 12 8 13 14 9 15 16 17 18 9 19 20 21 22 1.2626 1.4767 1.3891 1.02 1.5605 1.5518 1.5616 1.1056 1.5423 1.5488 1.1118 1.5454 1.1077 1.1097 1.5455 1.1065 1.1084 1.1094 1.1058 1.5461 1.1103 1.1069 1.1085 1.1068 -DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 10 4 4 4 5 5 7 3 3 3 6 6 10 3 3 3 8 8 13 4 4 4 9 9 15 2 2 2 3 3 17 5 5 5 9 9 19 6 6 6 8 8 21 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 23 23 5 7 11 7 11 11 6 10 12 10 12 12 8 13 14 13 14 14 9 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 2 4 4 114.0519 124.1333 121.7468 112.3636 102.3865 110.9645 110.5962 109.5025 110.8804 116.8507 103.1299 108.5243 114.0119 108.3068 105.3073 112.7567 109.0505 108.8354 110.7815 108.3804 106.8443 112.9078 108.0667 108.9094 110.3117 109.0159 107.4762 102.2731 111.3616 111.3786 111.5726 111.9007 108.325 110.2639 109.9419 109.756 109.511 110.4565 106.8512 110.9101 109.5817 109.5171 109.3858 110.5223 106.8334 126.0574 127.5001 106.425 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 10 10 10 23 23 23 7 7 23 23 5 5 5 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 17 18 3 17 18 1 4 1 4 6 10 12 6 10 12 6 10 12 8 13 14 8 13 14 8 13 14 2 17 18 2 17 18 2 17 18 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 9 19 20 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 6 21 22 6 21 22 6 21 19.6825 -99.6005 139.3582 -163.276 77.441 -43.6003 179.9338 1.3678 2.8134 -175.7525 39.982 -85.9221 162.7287 158.6551 32.751 -78.5982 -82.9902 151.1057 39.7565 -47.4117 -170.9091 72.8785 -161.1402 75.3624 -40.85 76.3784 -47.119 -163.3314 -31.6238 87.5107 -150.9333 88.289 -152.5764 -31.0205 -150.0381 -30.9036 90.6524 -42.723 -165.0154 78.5198 77.5587 -44.7336 -161.1985 -165.5821 72.1255 -44.3393 159.5463 -21.915 31.838 -149.6233 -86.7456 91.7931 58.4505 -62.3923 -179.6486 -179.0173 60.1399 -57.1164 -62.1006 177.0567 59.8003 52.0176 -68.8496 174.266 173.0428 52.1755 -64.7088 -69.1648 169.968 53.0836 -60.1551 60.8278 178.1837 60.9451 -178.072 -60.7161 178.3593 -60.6577 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 126.0917 AuxInfo=1/0/N:8,9,5,6,7,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s5;s6s8;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300247 0.000000 3.612018 2.403945 0.000000 2.485638 2.369213 1.555907 0.000000 4.304464 3.278564 1.537188 2.598579 0.000000 3.012883 3.678405 2.628287 1.528941 2.989823 0.000000 3.556627 1.484826 1.561232 2.446465 2.535597 3.830234 0.000000 4.702430 4.372057 2.548935 2.958443 1.531441 2.518368 3.884246 0.000000 3.768293 4.206540 2.990000 2.564078 2.507764 1.530758 4.227579 1.532345 0.000000 1.213002 1.400920 2.438404 1.534009 3.298592 2.555551 2.404438 3.922531 3.324509 0.000000 4.506128 3.293328 1.110365 2.191151 2.172072 3.121654 2.211219 2.948424 3.606451 3.342218 0.000000 2.946403 2.870817 2.183658 1.121421 3.501068 2.152456 2.883874 3.838993 3.477730 2.139482 2.351097 0.000000 5.320824 3.980035 2.173248 3.530679 1.105920 3.995745 2.917533 2.175855 3.473653 4.254206 2.403501 4.284846 0.000000 4.030599 3.013440 2.179850 2.992593 1.109612 3.406878 2.612568 2.160789 2.756469 3.171067 3.072573 4.021558 1.770081 0.000000 2.624031 3.983129 3.534326 2.160582 3.948008 1.112458 4.491358 3.479909 2.172661 2.642987 4.105339 2.595622 5.005532 4.159088 0.000000 3.954751 4.508940 3.076451 2.159024 3.517412 1.108029 4.438159 2.844004 2.167493 3.457306 3.186877 2.327080 4.360201 4.177569 1.774750 0.000000 4.170365 2.137054 2.218816 2.999803 3.425181 4.482644 1.110215 4.723877 5.101449 3.060373 2.388023 3.031772 3.631579 3.670263 5.126841 4.914566 0.000000 4.305510 2.152031 2.234800 3.374168 2.589746 4.599086 1.106693 4.099281 4.675024 3.237535 2.840917 3.944352 2.666678 2.425948 5.304325 5.250077 1.785842 0.000000 5.354037 4.992954 2.829500 3.258594 2.179944 2.763561 4.324319 1.106432 2.178319 4.514825 2.805627 3.878768 2.519095 3.085984 3.804965 2.641465 4.970512 4.636517 0.000000 5.500152 5.166774 3.503311 4.007071 2.173427 3.481133 4.681484 1.106161 2.178148 4.803526 3.908430 4.932385 2.495351 2.486354 4.325595 3.813872 5.579498 4.681535 1.767986 0.000000 3.373713 3.954052 3.338086 2.902993 2.746111 2.173350 4.243587 2.178056 1.108242 3.128924 4.189346 3.941914 3.756287 2.529116 2.456128 3.079824 5.236201 4.571252 3.097253 2.534756 0.000000 4.566562 5.276328 4.023232 3.507742 3.474622 2.171703 5.321965 2.180183 1.106019 4.294589 4.504609 4.281985 4.325474 3.743361 2.534655 2.449622 6.164937 5.764918 2.539276 2.488274 1.767469 0.000000 2.647717 1.006216 3.342960 3.343486 4.040313 4.570779 2.186553 5.187443 4.996818 2.141492 4.226685 3.815980 4.664315 3.564380 4.755851 5.458203 2.701465 2.494047 5.892280 5.878836 4.574347 6.051251 0.000000 1.9864869 1.3139459 0.9367820 -9.90763 -9.89340 -9.88818 -9.88729 -9.88493 -0.96262 -0.84833 -0.75654 -0.68737 -0.68447 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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 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 -18.72577 -14.01085 -9.98711 -9.93636 -9.91284 -9.90763 -9.89340 -9.88818 -9.88729 -9.88493 -0.96262 -0.84833 -0.75654 -0.68737 -0.68447 -0.62391 -0.57232 -0.54036 -0.52337 -0.48281 -0.44635 -0.42679 -0.41135 -0.40473 -0.39450 -0.36794 -0.35536 -0.34893 -0.33164 -0.32497 -0.32153 -0.31456 -0.29906 -0.27650 -0.26294 -0.25903 -0.20667 -0.19639 -0.00639 0.06663 0.07987 0.09146 0.09830 0.11022 0.11868 0.11981 0.12945 0.14063 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5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13242 0.85927 0.97038 0.82476 1.19501 1.11887 1.10560 0.39032 0.25020 0.36673 1.15918 0.83117 0.82708 0.69005 1.04866 0.94798 1.11107 0.27933 0.09564 0.36678 1.17433 0.81412 0.72359 0.57495 0.85764 0.86113 0.89688 0.03130 0.04914 0.12149 1.17427 0.81407 0.72082 0.61167 0.87390 0.86734 0.90111 0.09139 -0.00433 0.15636 1.17428 0.81420 0.72381 0.63513 0.87408 0.90513 0.88612 0.09203 0.18822 0.16783 1.17426 0.81424 0.72157 0.64560 0.87421 0.90551 0.89251 0.10738 0.17424 0.14354 1.17435 0.81424 0.73132 0.64801 0.86610 0.83661 0.92000 0.12591 0.10283 0.21807 1.17427 0.81425 0.72313 0.62131 0.88332 0.86524 0.91800 0.13007 0.05775 0.19347 1.17427 0.81426 0.72313 0.62257 0.89968 0.87484 0.89208 0.17124 0.08483 0.14812 1.17456 0.81404 0.79352 0.22599 0.85069 0.85159 0.79142 0.15552 0.06194 0.16695 0.51697 0.24838 0.50873 0.24616 0.51652 0.27198 0.51346 0.27866 0.50781 0.25235 0.51515 0.28560 0.51598 0.26101 0.51568 0.25888 0.51481 0.29419 0.51559 0.28217 0.51316 0.27515 0.51568 0.27679 0.49861 0.19551 -1.1687 3.8201 -0.6541 4.0481 -60.4858 -65.1801 -58.4373 7.9939 0.7874 2.2931 0.8819 -3.8124 2.9304 7.9939 0.7874 2.2931 16.0021 12.4637 2.5540 -7.6106 13.2921 7.0751 6.3902 0.2182 -2.0154 5.1395 -922.7465 -635.7770 -207.8896 31.4043 31.6404 26.4096 -3.2140 12.1980 -10.1603 -279.5671 -182.8247 -138.6907 8.1289 -1.9788 1.9815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,5,6,7,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s5;s6s8;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363963 0.000000 3.647519 2.366337 0.000000 2.524619 2.354776 1.560502 0.000000 4.223369 3.151199 1.551783 2.585715 0.000000 3.043606 3.687783 2.643495 1.542321 3.005860 0.000000 3.617746 1.476656 1.561623 2.432961 2.559615 3.853392 0.000000 4.626935 4.285076 2.579105 2.975897 1.545450 2.546461 3.923656 0.000000 3.696666 4.169362 3.027893 2.573509 2.536502 1.545489 4.287228 1.546071 0.000000 1.262587 1.389092 2.435557 1.548785 3.207849 2.592597 2.404598 3.866861 3.294879 0.000000 4.576525 3.298889 1.105603 2.211812 2.185390 3.106347 2.211732 2.959968 3.609896 3.375485 0.000000 2.974599 2.830240 2.184884 1.111810 3.511535 2.166128 2.803347 3.902124 3.502450 2.131674 2.415926 0.000000 5.241633 3.835653 2.181093 3.528241 1.107708 4.019133 2.919664 2.197776 3.507172 4.163276 2.430412 4.317837 0.000000 3.846546 2.814607 2.179798 2.926158 1.109745 3.395790 2.639315 2.168305 2.773498 2.990796 3.079145 3.953978 1.780722 0.000000 2.682598 4.023865 3.547409 2.159064 3.964759 1.106487 4.518816 3.506444 2.190906 2.706005 4.084266 2.555968 5.026720 4.150964 0.000000 4.031383 4.506223 3.041364 2.171487 3.500249 1.108413 4.406111 2.855050 2.175647 3.509932 3.111553 2.386704 4.350683 4.144684 1.785922 0.000000 4.182504 2.145880 2.223400 2.925855 3.487452 4.430496 1.109425 4.775047 5.118096 3.016804 2.426763 2.868898 3.723499 3.721801 5.050133 4.811544 0.000000 4.398559 2.143276 2.224755 3.382289 2.637891 4.664013 1.105756 4.165828 4.795195 3.260947 2.784209 3.873375 2.646095 2.551187 5.391927 5.234093 1.795806 0.000000 5.335462 4.934061 2.850490 3.300242 2.188962 2.793807 4.347099 1.110267 2.183951 4.502403 2.806608 3.993645 2.540609 3.092749 3.830178 2.653205 5.013286 4.652083 0.000000 5.370272 5.042623 3.530432 4.013410 2.184045 3.510824 4.718838 1.106887 2.193567 4.711430 3.924928 4.985208 2.516832 2.498266 4.356175 3.839297 5.644105 4.756909 1.780561 0.000000 3.229394 3.907835 3.387486 2.894016 2.777815 2.183011 4.329324 2.180991 1.108465 3.060084 4.207718 3.922963 3.788794 2.552572 2.476548 3.087738 5.272020 4.749445 3.097768 2.529827 0.000000 4.507543 5.248592 4.051268 3.519100 3.503996 2.180924 5.375473 2.194328 1.106782 4.281421 4.489642 4.314176 4.361597 3.774179 2.554815 2.460727 6.169003 5.880856 2.533960 2.521159 1.778824 0.000000 2.673740 1.020010 3.343349 3.334157 3.970491 4.599099 2.216135 5.146726 4.999854 2.112117 4.257198 3.746793 4.569193 3.434457 4.808942 5.471694 2.723740 2.554735 5.871687 5.801453 4.573481 6.063297 0.000000 1.9238741 1.3285006 0.9515639 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= 125 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3667 LenP2D= 13409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.99D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.812166492010 -441.794584662547 0.017581829463 -441.985536885346 -0.190952222799 -441.958785839753 0.026751045593 -442.044935805660 -0.086149965907 -442.059409351954 -0.014473546294 -442.059569508160 -0.000160156206 -442.059595284510 -0.000025776350 -442.059595690682 -0.000000406172 -442.059602339097 -0.000006648414 -442.059602587731 -0.000000248635 -442.059602547340 0.000000040391 -442.059602626595 -0.000000079255 -442.059602633687 -0.000000007091 -442.059602633997 -0.000000000311 -442.059602634008 -0.000000000010 -442.059602634014 -0.000000000006 -442.059602634 17 4.400923105361e+02 -2.157973928769e+03 7.116781423661e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.59809307e-01 1.50293239e+00 -2.57356647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015022034 -0.069148581 0.018654660 -0.027031244 0.013317882 -0.011440073 0.004688731 0.005053805 -0.004179933 0.002599308 0.002730820 -0.007541201 -0.003108322 0.002589372 0.004004681 -0.002115215 -0.012775695 -0.005649637 0.010273234 0.000608275 -0.006008506 -0.006718253 0.001456333 0.005974659 -0.004185798 -0.004164130 0.003066312 0.000725341 0.060080090 -0.009882731 0.000757005 -0.000074672 0.003139491 0.000097197 0.000401428 0.006715135 0.001201613 0.001744620 -0.000728859 0.000564225 -0.001607682 -0.000257141 0.000801577 0.003225799 -0.001034918 -0.001491222 0.000802444 0.000402688 -0.000322010 0.000542619 0.000111397 -0.001772918 -0.000846514 0.000223880 -0.000070257 -0.000406129 -0.002695299 -0.000412673 0.000556820 0.000922514 0.000536921 0.001528746 0.000721806 -0.000249239 -0.000915967 -0.000950943 0.010209965 -0.004699684 0.006432016 0.069148581 0.012628369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -442.064973503769 -442.066288307282 -0.001314803513 -442.066221933004 0.000066374278 -442.066306147147 -0.000084214143 -442.066306865082 -0.000000717935 -442.066381774699 -0.000074909617 -442.066382133357 -0.000000358658 -442.066382087126 0.000000046230 -442.066382172740 -0.000000085613 -442.066382177364 -0.000000004624 -442.066382177972 -0.000000000607 -442.066382177992 -0.000000000021 -442.066382177995 -0.000000000003 -442.066382178 13 4.398004850299e+02 -2.154487630123e+03 7.101283560428e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 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 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 -18.725306 -14.020493 -9.989292 -9.942150 -9.914731 -9.908303 -9.894470 -9.890030 -9.888132 -9.885179 -0.936297 -0.853701 -0.751980 -0.686430 -0.679778 -0.628206 -0.571677 -0.539302 -0.522867 -0.481671 -0.450737 -0.428162 -0.411142 -0.401122 -0.393299 -0.368495 -0.351983 -0.344757 -0.327311 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57.404867 57.385084 57.364054 57.386022 80.074682 105.843537 4.398004850299D+02 PT520.200S Wed Oct 4 09:06:26 2017 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 O N C C C C C C C C H H H H H H H H H H H H H -0.213561 -0.356928 -0.104570 -0.206601 -0.460822 -0.453058 -0.437437 -0.380831 -0.405029 0.113803 0.234649 0.245107 0.211503 0.207880 0.239833 0.199252 0.223011 0.225446 0.191001 0.202243 0.211696 0.207528 0.305883 0.00000 -9.90830 -9.89447 -9.89003 -9.88813 -9.88518 -0.93630 -0.85370 -0.75198 -0.68643 -0.67978 -0.62821 -0.57168 -0.53930 -0.52287 -0.48167 -0.45074 -0.42816 -0.41114 -0.40112 -0.39330 -0.36849 -0.35198 -0.34476 -0.32731 -0.32531 -0.31698 -0.31358 -0.29845 -0.27588 -0.26304 -0.25794 -0.21065 -0.19229 -0.01315 0.06248 0.07803 0.09125 0.10193 0.11089 0.11751 0.11867 0.12736 0.14115 0.15034 0.15415 0.16671 0.17097 0.17775 0.19448 0.19711 0.20276 0.21270 0.22382 0.22735 0.22858 0.23877 0.26186 0.28841 0.29872 0.30431 0.31036 0.31824 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11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13251 0.85919 0.97345 0.85026 1.18631 1.07948 1.11336 0.41089 0.26819 0.38090 1.15918 0.83118 0.82639 0.68997 1.05376 0.95458 1.10003 0.28756 0.09163 0.35089 1.17435 0.81411 0.72378 0.58180 0.85258 0.85924 0.89649 0.02934 0.05923 0.13504 1.17430 0.81407 0.72070 0.61527 0.87083 0.86309 0.89773 0.09302 0.00407 0.14276 1.17430 0.81422 0.72279 0.63993 0.87006 0.90306 0.88254 0.09225 0.18092 0.16199 1.17428 0.81424 0.72215 0.65132 0.86815 0.90638 0.88816 0.10424 0.17123 0.13990 1.17434 0.81424 0.73201 0.64766 0.87451 0.84392 0.90662 0.12540 0.10376 0.20220 1.17430 0.81426 0.72278 0.62824 0.87774 0.85940 0.91694 0.13164 0.06198 0.19132 1.17429 0.81427 0.72260 0.63057 0.89821 0.86846 0.88960 0.16884 0.08689 0.15100 1.17461 0.81409 0.79098 0.24891 0.83222 0.84175 0.79009 0.16674 0.05049 0.16948 0.51786 0.24898 0.51250 0.24438 0.51561 0.27947 0.51256 0.27804 0.50974 0.25504 0.51446 0.29157 0.51515 0.25750 0.51490 0.25889 0.51346 0.29962 0.51484 0.28445 0.51264 0.27169 0.51518 0.28166 0.49195 0.19689 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 O N C C C C C C C C H H H H H H H H H H H H H -0.254547 -0.345169 -0.125970 -0.195840 -0.442054 -0.440042 -0.424662 -0.378606 -0.404734 0.120647 0.233162 0.243113 0.204928 0.209397 0.235226 0.193972 0.227345 0.226216 0.186912 0.200705 0.215676 0.203160 0.311163 0.00000 -3.25447193e-01 1.61012016e+00 -4.25917366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8272 4.0925 -1.0826 4.3133 -59.3927 -65.2095 -59.1231 8.2591 -0.0632 2.7574 1.8490 -3.9677 2.1187 8.2591 -0.0632 2.7574 21.4976 12.7700 -1.1606 -6.0483 13.0206 4.3085 6.4056 0.7680 -4.8103 5.8414 -895.2510 -635.2555 -224.8331 23.5976 23.3879 18.1865 6.3782 5.4220 -4.2987 -274.9729 -181.8095 -143.7846 11.2874 -5.7753 0.4757 0 -442.0663822 3.875E-9 1.908E-4 1.3747059,-2.9498978,1.5751918,6.1404448,-0.0469857,2.0500423 C01 [X(C8H13N1O1)] -0.3254472 1.6101202 -0.4259174 @ -0.000214276 0.000772354 -0.000246989 0.000046538 0.000388565 0.000481972 0.000105777 -0.000099339 0.000008204 0.000043776 -0.000174380 0.000347391 -0.000197098 -0.000153870 0.000122405 0.000211551 0.000266823 0.000014290 -0.000229837 -0.000048736 -0.000162135 0.000125435 0.000002415 0.000032869 -0.000080819 0.000039232 -0.000055072 -0.000106801 -0.000811143 -0.000240126 0.000040250 -0.000067675 -0.000007571 0.000070743 0.000018028 -0.000053139 -0.000062708 0.000027085 -0.000020343 -0.000010301 0.000030148 -0.000013298 -0.000085323 0.000012209 -0.000107151 -0.000063277 -0.000062821 -0.000086673 0.000194067 0.000018801 -0.000024632 0.000091079 -0.000204487 0.000044426 -0.000037902 -0.000019587 -0.000012764 -0.000056442 0.000034412 0.000025818 0.000003648 -0.000018432 0.000016390 -0.000003889 -0.000027530 0.000038010 0.000215809 0.000077925 -0.000101883 126.0917 AuxInfo=1/0/N:8,9,5,6,7,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s5;s6s8;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000112047 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s5;s6s8;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3844.inp" -scrdir="/scratch/" chk=000112047-Freq.chk nprocshared=4 mem=3GB #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 000112047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000855 0.000206 0.011448 0.004008 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.586959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 562.4924421517 126 292 126 38 38 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 23 23 23 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 0 126.0917 AuxInfo=1/0/N:8,9,5,6,7,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s5;s6s8;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363962 0.000000 3.647519 2.366337 0.000000 2.524619 2.354776 1.560502 0.000000 4.223369 3.151199 1.551783 2.585716 0.000000 3.043607 3.687783 2.643495 1.542322 3.005860 0.000000 3.617746 1.476655 1.561622 2.432960 2.559615 3.853391 0.000000 4.626935 4.285075 2.579104 2.975896 1.545449 2.546460 3.923655 0.000000 3.696666 4.169361 3.027892 2.573509 2.536502 1.545488 4.287227 1.546071 0.000000 1.262587 1.389092 2.435557 1.548785 3.207850 2.592598 2.404598 3.866861 3.294879 0.000000 4.576525 3.298888 1.105603 2.211812 2.185389 3.106347 2.211732 2.959968 3.609895 3.375485 0.000000 2.974599 2.830239 2.184884 1.111810 3.511535 2.166128 2.803346 3.902124 3.502450 2.131674 2.415926 0.000000 5.241634 3.835653 2.181093 3.528241 1.107708 4.019133 2.919664 2.197775 3.507172 4.163276 2.430412 4.317837 0.000000 3.846547 2.814607 2.179798 2.926158 1.109746 3.395790 2.639315 2.168305 2.773498 2.990797 3.079145 3.953979 1.780722 0.000000 2.682597 4.023864 3.547409 2.159064 3.964759 1.106487 4.518815 3.506444 2.190905 2.706004 4.084266 2.555968 5.026720 4.150964 0.000000 4.031383 4.506223 3.041364 2.171488 3.500249 1.108413 4.406111 2.855050 2.175646 3.509933 3.111554 2.386705 4.350684 4.144685 1.785922 0.000000 4.182504 2.145880 2.223400 2.925855 3.487452 4.430496 1.109426 4.775047 5.118096 3.016805 2.426763 2.868897 3.723500 3.721802 5.050133 4.811545 0.000000 4.398560 2.143276 2.224755 3.382289 2.637891 4.664013 1.105757 4.165827 4.795194 3.260948 2.784208 3.873375 2.646095 2.551188 5.391927 5.234093 1.795806 0.000000 5.335462 4.934061 2.850491 3.300242 2.188962 2.793807 4.347099 1.110267 2.183951 4.502404 2.806609 3.993646 2.540609 3.092750 3.830178 2.653206 5.013287 4.652083 0.000000 5.370272 5.042623 3.530432 4.013410 2.184045 3.510824 4.718838 1.106887 2.193567 4.711431 3.924928 4.985209 2.516832 2.498266 4.356175 3.839297 5.644105 4.756909 1.780561 0.000000 3.229395 3.907835 3.387485 2.894016 2.777815 2.183011 4.329323 2.180990 1.108465 3.060084 4.207717 3.922964 3.788794 2.552572 2.476549 3.087739 5.272020 4.749445 3.097768 2.529826 0.000000 4.507544 5.248591 4.051268 3.519100 3.503996 2.180924 5.375473 2.194328 1.106783 4.281422 4.489642 4.314177 4.361597 3.774179 2.554815 2.460727 6.169003 5.880856 2.533960 2.521159 1.778824 0.000000 2.673740 1.020011 3.343348 3.334157 3.970491 4.599099 2.216135 5.146725 4.999853 2.112117 4.257198 3.746793 4.569193 3.434457 4.808941 5.471695 2.723740 2.554734 5.871687 5.801452 4.573481 6.063297 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:8,9,5,6,7,3,4,10,2,1/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s3;s5;s6s8;s1s2s4;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9238744 1.3285007 0.9515640 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= 3741 NPrTT= 18777 LenC2= 3667 LenP2D= 13409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.99D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.820400015691 -441.761366631578 0.059033384113 -441.974654670595 -0.213288039017 -441.948733805669 0.025920864926 -442.031441985961 -0.082708180292 -442.066077671109 -0.034635685148 -442.066273251601 -0.000195580492 -442.066290827638 -0.000017576037 -442.066292437482 -0.000001609844 -442.066377775518 -0.000085338037 -442.066378026475 -0.000000250957 -442.066377886072 0.000000140404 -442.066378089849 -0.000000203778 -442.066378094749 -0.000000004900 -442.066378094921 -0.000000000172 -442.066378094944 -0.000000000024 -442.066378094944 0.000000000000 -442.066378095 17 4.398004681004e+02 -2.154487621901e+03 7.101283335541e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33101625. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 1.22D+02 6.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 5.94D+01 2.37D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 1.61D-01 4.61D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 7.47D-05 1.05D-03. 32 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 2.64D-09 4.86D-06. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 8.98D-14 3.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 311 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.445 -3.526 96.397 -2.406 -1.038 74.690 133.498 -4.299 175.480 -9.144 -8.798 128.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT712.500S Wed Oct 4 09:09:56 2017 -18.72531 -14.02050 -9.98930 -9.94216 -9.91474 -9.90830 -9.89447 -9.89002 -9.88813 -9.88517 -0.93630 -0.85371 -0.75198 -0.68643 -0.67978 -0.62821 -0.57168 -0.53930 -0.52287 -0.48167 -0.45074 -0.42816 -0.41114 -0.40112 -0.39330 -0.36850 -0.35198 -0.34476 -0.32731 -0.32531 -0.31698 -0.31358 -0.29844 -0.27588 -0.26304 -0.25794 -0.21065 -0.19229 -0.01315 0.06248 0.07802 0.09125 0.10193 0.11089 0.11752 0.11867 0.12736 0.14115 0.15034 0.15415 0.16671 0.17097 0.17775 0.19448 0.19711 0.20276 0.21270 0.22382 0.22735 0.22857 0.23877 0.26186 0.28841 0.29872 0.30430 0.31035 0.31823 0.34361 0.34613 0.35963 0.37128 0.38680 0.39211 0.41240 0.41978 0.42664 0.44420 0.46277 0.47287 0.48606 0.49802 0.50829 0.53169 0.54106 0.57075 0.63949 0.65495 0.67896 0.72662 0.75413 0.81485 0.83116 0.84062 0.84591 0.87224 0.91402 0.93135 0.98110 1.00734 1.01115 1.03818 1.07012 1.08436 1.11337 1.12806 1.13144 1.15871 1.17532 1.19905 1.23896 1.25052 1.37148 1.40149 1.45142 1.46318 1.71277 22.41720 22.49940 22.56154 22.61446 22.63595 22.67411 22.67527 22.68573 31.47693 41.57553 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 O N C C C C C C C C H H H H H H H H H H H H H -0.254544 -0.345193 -0.125966 -0.195850 -0.442111 -0.440200 -0.424708 -0.378533 -0.404552 0.120658 0.233164 0.243134 0.204936 0.209416 0.235248 0.193995 0.227366 0.226224 0.186897 0.200678 0.215641 0.203126 0.311171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.254544 -0.034022 0.107198 0.047284 -0.027758 -0.010957 0.028882 0.009042 0.014215 0.120658 0.00000 -2.39906194e-01 -1.62102621e+00 4.41157247e-01 9.14448655e+01 -3.52564666e+00 9.63965121e+01 -2.40616686e+00 -1.03796473e+00 7.46904864e+01 -21.3140 -0.0009 -0.0006 0.0002 1.6053 16.9952 95.0303 135.8142 195.2083 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 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