Gaussian 09 GINC-KIMIK2035 CBGUSER 000239693 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,7,6,5,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s4s5;;s5;s6;s1s3s7;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27052.inp" -scrdir="/scratch/" chk=000239693.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 000239693 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 10 3 5 18 10 21 6 29 30 6 8 9 10 13 14 11 19 12 20 12 22 23 15 24 16 25 17 26 17 27 28 1.2258 1.4193 1.4604 1.0412 1.3961 1.0218 1.4086 1.0115 1.0267 1.4229 1.404 1.416 1.4952 1.4013 1.4012 1.3933 1.0914 1.3901 1.0871 1.4017 1.0864 1.0904 1.3978 1.0916 1.3974 1.0899 1.3988 1.0895 1.3994 1.0893 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 10 6 6 29 2 2 6 4 4 5 10 10 13 5 5 11 6 6 12 1 1 3 8 8 12 9 9 11 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 18 18 10 21 21 29 30 30 6 8 8 5 9 9 13 14 14 11 19 19 12 20 20 3 7 7 12 22 22 11 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 112.5976 109.2056 110.2429 124.6034 112.5592 122.7053 115.8307 116.7028 111.071 124.236 115.8873 119.7387 121.3589 119.642 118.8183 118.7531 120.6848 120.5393 120.6877 119.1032 120.2044 120.3373 119.6958 119.9653 120.9582 124.0828 114.8927 119.7034 120.2007 120.0942 120.7107 119.6629 119.6263 119.5736 119.9321 120.4923 119.5479 120.4062 120.0403 120.0657 119.8563 120.0774 120.0957 119.8976 120.0065 120.173 119.927 119.8995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 18 3 3 18 18 2 2 21 21 29 29 30 30 2 2 8 8 2 2 6 6 4 4 5 5 13 13 14 14 10 10 14 14 10 10 13 13 5 5 19 19 6 6 20 20 8 8 22 22 7 7 24 24 7 7 25 25 13 13 26 26 14 14 27 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 21 10 21 6 8 6 8 1 7 1 7 5 9 5 9 4 9 4 9 11 19 11 19 12 20 12 20 1 3 1 3 15 24 15 24 16 25 16 25 12 22 12 22 11 23 11 23 9 23 9 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -84.0553 91.8519 38.7542 -145.3386 95.8843 -88.411 -26.3418 149.3629 -2.7897 -179.9458 -178.2971 4.5468 -166.7302 18.2146 -33.0513 151.8934 -0.1352 174.9598 -175.6844 -0.5895 -175.6403 3.5719 0.2704 179.4826 175.5182 -4.0232 0.3372 -179.2043 -54.4133 122.642 123.8604 -59.0842 179.1018 -0.3822 0.8255 -178.6586 -178.8293 0.3104 -0.5865 178.5533 0.3094 179.8283 -178.8941 0.6248 0.2413 -179.8996 179.7815 -0.3594 -0.5692 179.5717 179.9114 0.0523 -0.4646 179.8492 179.0165 -0.6697 -0.0135 179.7985 -179.1564 0.6555 -0.1293 -179.8741 179.5563 -0.1886 0.3702 -179.8849 -179.4415 0.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7357 LenP2D= 24355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.51D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00371 0.00922 0.01433 0.01597 0.01674 0.01739 0.01762 0.01873 0.02023 0.02041 0.02073 0.02091 0.02098 0.02103 0.02105 0.02107 0.02111 0.02117 0.02117 0.02128 0.02131 0.02163 0.02169 0.04100 0.05096 0.06650 0.13425 0.14810 0.15699 0.15850 0.15949 0.15995 0.15999 0.16002 0.16004 0.16014 0.16037 0.16172 0.16864 0.21912 0.21986 0.21996 0.22362 0.22746 0.23192 0.23706 0.23875 0.25083 0.25316 0.25945 0.28851 0.33511 0.34641 0.34681 0.34775 0.34827 0.34845 0.34884 0.34920 0.35152 0.35256 0.36694 0.38693 0.40389 0.40890 0.41180 0.41773 0.41943 0.42710 0.43382 0.44080 0.44249 0.44886 0.44997 0.45698 0.45827 0.45924 0.46131 0.46458 0.46606 0.52658 0.83542 0.97402 RFO step: Lambda=-3.37531270D-08. 1 2 3 0.00196765 0.00000184 0.00000000 0.00000174 0.00000139 0.00000139 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 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 2.42110 2.70390 2.75059 1.94831 2.61478 1.92784 2.63278 1.92321 1.95223 2.71673 2.66670 2.69882 2.83693 2.67971 2.68406 2.66816 2.07121 2.66024 2.07382 2.67733 2.06838 2.07166 2.66497 2.06866 2.66746 2.07243 2.67408 2.06987 2.67324 2.06987 2.07032 2.04656 1.89747 1.97721 2.13821 2.00690 2.11602 2.06488 2.09546 2.05304 2.11135 2.07087 2.09936 2.10988 2.11701 2.05595 2.05404 2.14338 2.08537 2.11682 2.05895 2.10700 2.11348 2.07580 2.09369 2.11147 2.13203 2.03896 2.07262 2.10339 2.10688 2.10737 2.08211 2.09371 2.09907 2.06459 2.11950 2.09662 2.10759 2.07802 2.09622 2.09215 2.09481 2.09685 2.09131 2.09496 2.09204 2.09651 2.09458 -1.69297 1.67047 0.57768 -2.34207 1.64797 -1.55422 -0.58488 2.49611 0.03425 -3.06732 2.94041 -0.16115 3.13137 0.01886 -0.41194 2.75874 -0.06176 3.05173 3.14141 -0.02828 -3.08502 0.02569 -0.00359 3.10712 -3.13512 -0.01535 0.03469 -3.12871 -0.35678 2.74427 2.75421 -0.42792 3.13271 -0.00132 0.02067 -3.11336 -3.12824 -0.03428 -0.01778 3.07619 0.02959 -3.13834 -3.08028 0.03498 -0.00923 3.12990 -3.12879 0.01035 -0.02323 3.12084 -3.13843 0.00564 -0.00755 3.13683 3.12623 -0.01257 0.00179 3.13047 -3.09298 0.03571 -0.00857 -3.13848 3.13023 0.00032 0.01144 3.14136 -3.11721 0.01271 -0.00008 -0.00004 -0.00003 -0.00002 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00012 -0.00009 -0.00001 0.00015 0.00004 -0.00009 -0.00004 -0.00003 0.00000 -0.00004 0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00014 0.00019 0.00002 -0.00010 0.00016 -0.00025 0.00014 0.00024 0.00031 0.00002 -0.00001 0.00000 0.00006 -0.00005 0.00000 0.00012 -0.00015 0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00023 -0.00023 0.00000 -0.00005 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00008 -0.00007 -0.00002 -0.00016 0.00018 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00003 -0.00081 0.00016 -0.00047 0.00050 -0.00064 -0.00059 -0.00107 -0.00102 0.00014 0.00016 -0.00084 -0.00082 -0.00053 -0.00070 0.00154 0.00137 -0.00012 0.00004 -0.00017 -0.00001 -0.00003 0.00007 0.00002 0.00012 0.00013 0.00009 -0.00003 -0.00007 -0.00113 -0.00116 -0.00111 -0.00114 0.00010 0.00005 0.00008 0.00004 -0.00005 -0.00012 -0.00003 -0.00010 0.00000 -0.00004 -0.00010 -0.00014 0.00006 0.00002 0.00009 0.00006 -0.00004 -0.00001 0.00000 0.00004 -0.00008 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00005 0.00009 0.00002 0.00001 -0.00004 -0.00005 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00007 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00010 0.00017 0.00004 -0.00005 -0.00010 -0.00001 0.00009 -0.00003 0.00001 -0.00001 -0.00001 0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00006 0.00003 0.00001 -0.00001 0.00000 0.00007 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00026 0.00029 -0.00012 0.00043 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0.00002 0.00007 0.00021 -0.00028 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00009 -0.00007 -0.00002 -0.00015 0.00017 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00004 0.00002 0.00003 -0.00005 -0.00107 0.00046 -0.00060 0.00093 -0.00093 -0.00094 -0.00137 -0.00138 0.00051 0.00047 -0.00105 -0.00109 -0.00022 -0.00037 0.00197 0.00181 -0.00011 0.00004 -0.00010 0.00005 -0.00001 0.00004 -0.00001 0.00004 0.00014 0.00015 -0.00001 -0.00001 -0.00145 -0.00141 -0.00156 -0.00152 -0.00002 0.00000 0.00009 0.00011 -0.00001 -0.00010 -0.00012 -0.00021 -0.00006 -0.00007 -0.00011 -0.00012 -0.00007 0.00004 -0.00007 0.00004 0.00010 0.00000 0.00011 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00004 0.00015 0.00006 -0.00007 0.00001 -0.00006 0.00002 0.00004 -0.00004 0.00014 0.00005 2.42095 2.70371 2.75052 1.94826 2.61497 1.92787 2.63264 1.92317 1.95220 2.71674 2.66668 2.69886 2.83691 2.67969 2.68407 2.66816 2.07121 2.66021 2.07383 2.67735 2.06838 2.07166 2.66498 2.06868 2.66742 2.07243 2.67406 2.06987 2.67326 2.06987 2.07033 2.04668 1.89756 1.97740 2.13814 2.00701 2.11568 2.06502 2.09580 2.05333 2.11138 2.07085 2.09935 2.11000 2.11691 2.05593 2.05416 2.14322 2.08540 2.11685 2.05892 2.10700 2.11349 2.07577 2.09372 2.11154 2.13225 2.03868 2.07259 2.10336 2.10692 2.10737 2.08208 2.09373 2.09905 2.06468 2.11943 2.09659 2.10743 2.07819 2.09621 2.09214 2.09484 2.09685 2.09134 2.09492 2.09205 2.09654 2.09454 -1.69404 1.67093 0.57708 -2.34114 1.64703 -1.55516 -0.58626 2.49474 0.03476 -3.06684 2.93937 -0.16224 3.13114 0.01849 -0.40997 2.76056 -0.06187 3.05177 3.14131 -0.02824 -3.08503 0.02573 -0.00360 3.10716 -3.13498 -0.01520 0.03469 -3.12872 -0.35823 2.74286 2.75265 -0.42944 3.13270 -0.00131 0.02076 -3.11325 -3.12825 -0.03438 -0.01790 3.07597 0.02953 -3.13841 -3.08039 0.03486 -0.00930 3.12994 -3.12885 0.01039 -0.02312 3.12084 -3.13832 0.00564 -0.00755 3.13682 3.12622 -0.01260 0.00184 3.13043 -3.09283 0.03576 -0.00865 -3.13847 3.13016 0.00034 0.01149 3.14132 -3.11707 0.01276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.008680 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.383097e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 10 3 5 18 10 21 6 29 30 6 8 9 10 13 14 11 19 12 20 12 22 23 15 24 16 25 17 26 17 27 28 1.2812 1.4308 1.4556 1.031 1.3837 1.0202 1.3932 1.0177 1.0331 1.4376 1.4112 1.4282 1.5012 1.418 1.4203 1.4119 1.096 1.4077 1.0974 1.4168 1.0945 1.0963 1.4102 1.0947 1.4116 1.0967 1.4151 1.0953 1.4146 1.0953 1.0956 -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 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 3 3 5 2 2 10 6 6 29 2 2 6 4 4 5 10 10 13 5 5 11 6 6 12 1 1 3 8 8 12 9 9 11 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 18 18 10 21 21 29 30 30 6 8 8 5 9 9 13 14 14 11 19 19 12 20 20 3 7 7 12 22 22 11 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 117.259 108.7172 113.2857 122.5102 114.9867 121.2392 118.3091 120.0608 117.6308 120.9717 118.6522 120.2845 120.8871 121.2955 117.7973 117.6877 122.8067 119.4827 121.2849 117.9691 120.7219 121.0937 118.9347 119.9599 120.9782 122.1566 116.8237 118.7521 120.5151 120.7153 120.7433 119.2958 119.9607 120.268 118.2921 121.4384 120.1272 120.7558 119.0617 120.1047 119.8716 120.0236 120.1405 119.8231 120.0323 119.8649 120.1211 120.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 18 18 3 3 18 18 2 2 21 21 29 29 30 30 2 2 8 8 2 2 6 6 4 4 5 5 13 13 14 14 10 10 14 14 10 10 13 13 5 5 19 19 6 6 20 20 8 8 22 22 7 7 24 24 7 7 25 25 13 13 26 26 14 14 27 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 21 10 21 6 8 6 8 1 7 1 7 5 9 5 9 4 9 4 9 11 19 11 19 12 20 12 20 1 3 1 3 15 24 15 24 16 25 16 25 12 22 12 22 11 23 11 23 9 23 9 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -96.9998 95.7111 33.0987 -134.1905 94.4216 -89.0503 -33.5114 143.0167 1.9621 -175.7443 168.4732 -9.2333 179.414 1.0809 -23.6026 158.0643 -3.5387 174.8512 179.9897 -1.6205 -176.7586 1.4721 -0.2059 178.0248 -179.6292 -0.8792 1.9878 -179.2622 -20.4419 157.2353 157.8048 -24.518 179.4913 -0.0754 1.1842 -178.3826 -179.235 -1.964 -1.0185 176.2525 1.6954 -179.8136 -176.4868 2.0041 -0.5289 179.3302 -179.2662 0.5929 -1.3308 178.811 -179.8186 0.3233 -0.4329 179.7269 179.12 -0.7202 0.1026 179.3629 -177.2144 2.0458 -0.4912 -179.8216 179.3488 0.0183 0.6556 179.9868 -178.6031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,7,6,5,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s4s5;;s5;s6;s1s3s7;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.835579 0.000000 2.283065 1.419262 0.000000 2.883189 2.977510 3.655725 0.000000 3.404788 1.460354 2.395784 2.468733 0.000000 3.441951 2.548604 3.360316 1.408552 1.422898 0.000000 2.406802 3.793458 2.437645 5.007625 4.518033 5.064463 0.000000 4.640658 2.427815 3.174626 3.740754 1.404017 2.444969 5.274397 0.000000 4.713632 3.814299 4.596460 2.441754 2.443834 1.416048 6.192914 2.802049 0.000000 1.225829 2.492748 1.396080 3.607413 3.241626 3.726215 1.495242 4.232868 4.973849 0.000000 5.630269 3.725401 4.450125 4.227554 2.430935 2.821192 6.349187 1.393336 2.426326 5.347370 0.000000 5.654268 4.259402 5.027248 3.713438 2.804448 2.434326 6.747636 2.416912 1.390073 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4.557776 4.696770 5.126326 6.069596 6.407573 6.811286 2.236992 4.797872 3.682155 4.014173 5.940882 5.500270 4.327059 5.151713 6.723834 7.256939 7.884801 1.754483 0.000000 1.1615212 0.2158543 0.1977719 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7287 LenP2D= 24054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.65D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -741.375186397353 -741.341263651977 0.033922745376 -741.558101715643 -0.216838063666 -741.621901735093 -0.063800019451 -741.670089554351 -0.048187819257 -741.673859066959 -0.003769512608 -741.674262989007 -0.000403922048 -741.674342275977 -0.000079286970 -741.674347619948 -0.000005343971 -741.674193438542 0.000154181406 -741.674193588213 -0.000000149671 -741.674193740745 -0.000000152532 -741.674193893154 -0.000000152409 -741.674193930720 -0.000000037566 -741.674193931705 -0.000000000985 -741.674193931797 -0.000000000091 -741.674193931786 0.000000000011 -741.674193932 17 7.386519571863e+02 -3.937034036151e+03 1.352061136055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07209657e+00 -5.85156989e-01 -1.95016051e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023895724 0.056082709 -0.029537982 0.011791136 0.016261677 -0.011853809 -0.014911119 -0.008736360 0.002286979 -0.007692384 -0.004967617 0.001777363 0.002535006 -0.004066926 0.010043388 -0.001165915 0.016963911 -0.001551094 0.010164898 0.003151578 0.003254586 -0.003973935 -0.000500328 0.002453072 -0.001147761 0.003006675 -0.000554308 -0.013408572 -0.049201653 0.033416179 0.003448540 -0.012576747 0.000978932 0.008013333 -0.007156904 -0.005029811 -0.000879393 0.009503537 0.000528964 0.005456911 -0.006672413 0.001400786 -0.006792551 0.008000937 0.001236074 -0.002553032 -0.009916459 -0.003175639 -0.010367700 -0.004856121 -0.002248245 -0.003720906 -0.005169597 0.003370527 -0.001062726 0.000735499 0.003405858 0.002364244 0.003914286 -0.004720368 -0.005779301 0.003352300 -0.001238583 0.001658409 -0.005470741 0.001730866 0.003087106 -0.001569182 -0.001994752 0.001130812 0.002029351 0.000564406 0.003641030 -0.002212520 -0.000428553 -0.003169400 0.002420200 0.000494713 -0.000714717 -0.003877000 -0.001458659 -0.003629141 -0.001290170 -0.000795528 0.009105915 0.003029050 -0.006426807 -0.005324513 -0.000210969 0.004071447 0.056082709 0.011112004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.687491162860 -741.687538037545 -0.000046874685 -741.687538040020 -0.000000002475 -741.687538228111 -0.000000188091 -741.687538269166 -0.000000041055 -741.687538273141 -0.000000003975 -741.687538273306 -0.000000000166 -741.687538273345 -0.000000000039 -741.687538273358 -0.000000000013 -741.687538273 9 7.379486684682e+02 -3.907000001188e+03 1.337527761456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 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 -18.749963 -14.063642 -14.033003 -13.985774 -10.016410 -9.941528 -9.936100 -9.929482 -9.925264 -9.925132 -9.924784 -9.922283 -9.920936 -9.896058 -9.895295 -9.891484 -9.886835 -0.968474 -0.903830 -0.828624 -0.796890 -0.770273 -0.741709 -0.700103 -0.692325 -0.656789 -0.643244 -0.592189 -0.564899 -0.553177 -0.540069 -0.536485 -0.504283 -0.476156 -0.473487 -0.457543 -0.443476 -0.436607 -0.418341 -0.404492 -0.392296 -0.390426 -0.382623 -0.374771 -0.368186 -0.366574 -0.334634 -0.328932 -0.327861 -0.317350 -0.310989 -0.301717 -0.264259 -0.254894 -0.245675 -0.243434 -0.226835 -0.217353 -0.194165 -0.161275 -0.084142 -0.054906 -0.029871 -0.010209 -0.003405 0.048817 0.063804 0.086877 0.093403 0.094722 0.103227 0.118082 0.119068 0.127501 0.141430 0.146730 0.148731 0.152483 0.155386 0.171000 0.175759 0.194486 0.197177 0.203996 0.212042 0.227125 0.232417 0.246700 0.252416 0.256514 0.264860 0.266471 0.275499 0.280343 0.292393 0.298025 0.299808 0.321584 0.329746 0.333777 0.347831 0.353960 0.359286 0.363200 0.366520 0.374506 0.375335 0.382172 0.383773 0.388612 0.391917 0.395703 0.399280 0.407289 0.411274 0.414604 0.420344 0.425716 0.433277 0.445059 0.453376 0.458448 0.473765 0.483031 0.491401 0.500352 0.509675 0.516508 0.540410 0.557543 0.572219 0.598721 0.611529 0.615347 0.622055 0.632732 0.634488 0.650632 0.663015 0.681716 0.698812 0.707304 0.711005 0.747401 0.773948 0.789353 0.804173 0.826470 0.859686 0.865264 0.900274 0.907997 0.917794 0.927018 0.938828 0.954453 0.955836 0.987941 1.003329 1.023698 1.025577 1.058808 1.084142 1.111820 1.133304 1.142022 1.147008 1.172039 1.198739 1.239817 1.258286 1.292710 1.323555 1.413579 1.432703 1.462157 1.476766 1.561501 1.694639 22.254738 22.308912 22.483674 22.538174 22.559078 22.576066 22.594037 22.646200 22.661264 22.665877 22.680620 22.757891 22.785165 31.474697 31.493233 31.535486 41.554161 29.117733 22.045886 22.049298 22.046367 15.956682 15.956790 15.954052 15.954893 15.956129 15.956073 15.955938 15.955790 15.954644 15.956392 15.955021 15.955220 15.956314 2.291715 2.277800 1.823507 1.560060 1.891840 1.597556 1.679602 1.622276 1.668894 1.728698 1.700557 1.465780 1.523378 1.501592 1.598364 1.229754 1.356626 1.392947 1.313303 1.504416 1.461154 1.421636 1.365726 1.354375 1.229236 1.532138 1.351332 1.274623 1.991819 1.150885 1.461607 1.114112 1.391360 1.458019 1.401569 1.507190 1.507999 1.260147 1.310220 2.155847 1.584817 1.740191 1.536446 1.690360 1.385730 1.497754 1.573381 1.898464 1.689224 1.644958 1.593937 1.541472 1.492242 1.519932 1.353162 1.184798 1.237207 1.288903 1.919806 1.393551 1.226318 1.332089 1.451107 1.528751 1.427508 1.465173 1.223725 1.974899 1.178438 1.564920 1.217381 1.671631 1.295984 1.319731 1.595525 1.219626 1.508681 1.504843 1.449243 1.437412 1.398642 1.565014 1.667792 1.669577 1.446656 1.508427 1.833292 1.604901 1.713310 1.921377 1.631318 1.883464 2.003732 1.983645 2.169523 1.944111 1.922784 1.655872 1.758125 1.755681 2.207237 1.977304 2.102509 2.185821 2.066128 1.821974 1.996944 1.839800 2.058584 2.565359 1.832047 2.134669 2.142579 2.191896 2.091077 3.247737 2.025778 1.909935 2.089832 3.001279 2.028847 2.069575 2.559119 2.953756 2.377436 2.667307 2.360316 2.497159 2.573697 2.338427 2.593313 2.756161 2.937503 2.951324 2.914893 2.914299 2.876911 2.886387 2.893129 2.937410 2.958704 2.946840 3.037192 3.015328 2.782425 2.879046 2.687312 2.644470 2.895845 2.740918 2.689151 2.608250 2.704762 2.771180 2.725166 2.768934 3.984854 3.565404 2.966042 3.015353 3.820925 5.151528 57.412582 57.410187 57.409194 57.406033 57.408145 57.401536 57.405987 57.389752 57.395613 57.394669 57.396235 57.380937 57.381197 80.077267 80.063464 80.069917 105.844242 7.379486684682D+02 PT2984.600S Sun Feb 4 12:37:03 2018 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 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85926 0.96331 0.87786 1.23566 1.03927 1.11394 0.42501 0.27570 0.41027 1.15934 0.83097 0.83403 0.79921 0.81189 1.04829 1.16839 0.05697 0.23417 0.43292 1.15921 0.83106 0.82903 0.71994 0.92210 1.05153 1.10269 0.17222 0.25288 0.35014 1.15907 0.83130 0.81284 0.78323 1.04094 0.99637 1.10775 0.30326 0.25846 0.41428 1.17432 0.81407 0.75267 0.35316 0.82935 0.91108 0.84374 0.03010 0.01816 0.00033 1.17443 0.81399 0.76686 0.34909 0.88050 0.82832 0.84843 -0.00263 0.00164 0.05237 1.17435 0.81394 0.75503 0.44947 0.88439 0.92302 0.79958 -0.06313 -0.24251 0.21635 1.17442 0.81405 0.75645 0.53030 0.85665 0.89159 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.332749 -0.376171 -0.390815 -0.707503 0.273020 0.287004 0.289513 -0.356545 -0.378092 0.173359 -0.265744 -0.210616 -0.350695 -0.355532 -0.218262 -0.230616 -0.224614 0.300469 0.236865 0.212872 0.322577 0.223302 0.219727 0.274098 0.229597 0.234473 0.232808 0.234792 0.291048 0.362429 0.00000 -1.13202734e+00 -4.87556433e-01 -1.50378038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8773 -1.2392 -0.3822 3.1561 -86.3543 -92.3916 -100.8406 3.5821 -4.7611 -4.6113 6.8412 0.8039 -7.6451 3.5821 -4.7611 -4.6113 -101.5806 -5.1861 -29.8187 -9.4891 0.1099 -62.6934 3.7593 7.6642 -7.9430 -7.4848 -5539.8350 -936.8011 -454.8322 200.6092 -133.6257 245.5928 25.2817 -131.2262 56.0385 -1025.2262 -1115.1885 -215.5118 -13.5047 -30.4012 104.1296 0 -741.6875383 5.099E-9 2.213E-5 5.0862895,0.597675,-5.6839645,2.6631787,-3.5397938,-3.4283843 C01 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-0.000001906 0.000000616 -0.000000028 -0.000004217 -0.000000440 0.000000863 -0.000008653 0.000000752 0.000002799 -0.000005292 -0.000000484 -0.000008819 0.000008784 0.000013317 214.15859999999992 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,7,6,5,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s4s5;;s5;s6;s1s3s7;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239693 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,7,6,5,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s4s5;;s5;s6;s1s3s7;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3763.inp" -scrdir="/scratch/" chk=000239693-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 000239693 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000184 0.000046 0.097923 0.031701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.836276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.8360225875 196 460 196 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 30 30 30 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 0 214.15859999999992 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,7,6,5,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s4s5;;s5;s6;s1s3s7;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.814489 0.000000 2.319687 1.430843 0.000000 2.876978 2.903328 3.576404 0.000000 3.579151 1.455551 2.464491 2.462555 0.000000 3.610314 2.517758 3.391994 1.393204 1.437629 0.000000 2.437734 3.805842 2.458248 4.950735 4.697558 5.215912 0.000000 4.868454 2.465716 3.296891 3.746136 1.411159 2.470687 5.560211 0.000000 4.950292 3.798960 4.662021 2.459220 2.453847 1.428155 6.440619 2.815856 0.000000 1.281192 2.467793 1.383680 3.565951 3.387614 3.855568 1.501239 4.443789 5.171708 0.000000 5.918705 3.774073 4.588088 4.262769 2.460538 2.869568 6.702662 1.411928 2.455219 5.610624 0.000000 5.940457 4.279852 5.138789 3.745464 2.826699 2.469397 7.080978 2.434188 1.407738 5.905967 1.416781 0.000000 2.877133 4.926756 3.703289 5.658829 5.869233 6.198605 1.418039 6.859895 7.448954 2.498573 7.985359 8.238907 0.000000 3.703757 4.365233 2.941009 5.851675 5.112522 5.825029 1.420343 5.652742 6.907467 2.565473 6.741321 7.301803 2.451679 0.000000 4.277428 6.200019 4.884982 7.010077 7.122895 7.498744 2.452665 8.004158 8.695379 3.804916 9.109150 9.416658 1.410240 2.828074 0.000000 4.871679 5.765637 4.337444 7.166559 6.514874 7.193532 2.454075 6.999195 8.236653 3.849679 8.042499 8.609634 2.826856 1.411560 2.448904 0.000000 5.104729 6.554441 5.141881 7.673070 7.401781 7.934804 2.834778 8.067625 9.048303 4.334953 9.138146 9.585540 2.448073 2.449273 1.415061 1.414618 0.000000 2.510194 1.031000 2.014211 2.634411 2.089993 2.691653 4.024638 3.279384 4.061893 2.585109 4.482003 4.776332 4.913633 4.855817 6.264966 6.221105 6.823796 0.000000 5.249243 2.641444 3.297748 4.614498 2.154864 3.450180 5.579241 1.096035 3.910922 4.610925 2.185407 3.436158 6.932982 5.500995 7.996303 6.794883 7.939521 3.545896 0.000000 5.398945 4.690689 5.503337 2.692698 3.449167 2.181854 7.065918 3.913266 1.097415 5.813752 3.447395 2.174636 7.944186 7.627277 9.189634 8.917031 9.630527 4.802120 5.008279 0.000000 3.234378 2.078757 1.020167 4.530734 3.026602 4.163132 2.637769 3.470071 5.317039 2.102246 4.788701 5.567924 3.973452 2.649225 4.954680 3.974966 4.957111 2.806220 3.162319 6.237893 0.000000 6.910123 4.646558 5.386823 5.357304 3.451162 3.964105 7.483581 2.181964 3.448460 6.491626 1.094538 2.188472 8.817600 7.358894 9.873714 8.598032 9.780118 5.414856 2.527845 4.352822 5.421392 0.000000 6.948693 5.375808 6.213642 4.623217 3.922936 3.455378 8.084010 3.431173 2.166528 6.947050 2.181839 1.096275 9.227977 8.258974 10.378536 9.528050 10.517937 5.852043 4.350112 2.492232 6.618830 2.523347 0.000000 2.535785 4.983984 3.980629 5.337197 5.941224 6.096416 2.163485 7.085716 7.383180 2.659661 8.198507 8.319942 1.094689 3.433455 2.190327 3.921173 3.449465 4.750426 7.261693 7.780271 4.461919 9.110290 9.309383 0.000000 4.040929 4.005571 2.683082 5.726476 4.583442 5.441299 2.193903 4.889226 6.413705 2.812982 5.933660 6.621310 3.451247 1.096685 3.923767 2.167751 3.435846 4.696477 4.655428 7.222399 2.166185 6.454610 7.553914 4.344010 0.000000 4.935487 7.088590 5.835683 7.693234 8.034334 8.315269 3.443879 8.988514 9.522548 4.672274 10.089156 10.326360 2.174209 3.923390 1.095326 3.441903 2.180182 7.044208 9.015788 9.943879 5.970285 10.888267 11.281473 2.526822 5.018944 0.000000 5.830806 6.405548 5.009889 7.942214 7.057806 7.819137 3.445484 7.349147 8.764786 4.736632 8.322952 8.985563 3.922064 2.174877 3.441955 1.095327 2.179878 6.976004 7.052810 9.488359 4.487030 8.756800 9.855406 5.016266 2.489256 4.347733 0.000000 6.175766 7.633491 6.214963 8.744493 8.469733 9.004812 3.930347 9.088232 10.089058 5.430416 10.135078 10.598155 3.440831 3.441284 2.181430 2.179845 1.095569 7.912324 8.925767 10.658562 5.973583 10.736659 11.507882 4.358514 4.337166 2.512903 2.510805 0.000000 3.549801 3.920283 4.545674 1.017721 3.371628 2.078842 5.688212 4.546726 2.637787 4.387264 4.830120 4.038077 6.258728 6.626887 7.579083 7.885294 8.307992 3.603465 5.491987 2.434704 5.506498 5.909474 4.739492 5.846439 6.552681 8.182099 8.676904 9.354335 0.000000 1.870615 2.631769 3.002847 1.033077 2.704718 2.109550 4.088997 4.095053 3.368837 2.714669 4.862025 4.557777 4.696769 5.126326 6.069596 6.407572 6.811286 2.236992 4.797873 3.682155 4.014173 5.940882 5.500270 4.327059 5.151713 6.723834 7.256939 7.884801 1.754483 0.000000 C13H13N3O 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 0 214.15859999999992 AuxInfo=1/0/N:17,15,16,12,11,13,14,9,8,7,6,5,10,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:30O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s4s5;;s5;s6;s1s3s7;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s3;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1615212 0.2158543 0.1977719 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7287 LenP2D= 24054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.65D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -741.396152441275 -741.478426027042 -0.082273585767 -741.533955103428 -0.055529076385 -741.130234792836 0.403720310592 -741.660060634465 -0.529825841629 -741.683907184387 -0.023846549922 -741.687600951718 -0.003693767331 -741.687681401506 -0.000080449788 -741.687699959319 -0.000018557813 -741.687563788396 0.000136170923 -741.687563531370 0.000000257026 -741.687564113170 -0.000000581800 -741.687564157779 -0.000000044609 -741.687564207629 -0.000000049851 -741.687564210942 -0.000000003313 -741.687564211115 -0.000000000173 -741.687564211137 -0.000000000022 -741.687564211 17 7.379484506278e+02 -3.906999534743e+03 1.337527497317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202057. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 4.29D+02 9.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.23D+02 1.55D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 6.68D-01 8.38D-02. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 3.22D-04 2.10D-03. 70 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 5.01D-08 2.84D-05. 8 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 6.51D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.38D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 9.01D-15 Solved reduced A of dimension 440 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.539 -12.265 171.890 -4.889 -4.871 94.399 372.583 -38.630 400.414 -12.667 -20.768 170.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1693S Sun Feb 4 12:44:09 2018 -18.74995 -14.06364 -14.03299 -13.98578 -10.01641 -9.94154 -9.93611 -9.92949 -9.92527 -9.92513 -9.92479 -9.92229 -9.92094 -9.89606 -9.89530 -9.89149 -9.88684 -0.96847 -0.90383 -0.82863 -0.79689 -0.77027 -0.74172 -0.70011 -0.69233 -0.65679 -0.64325 -0.59219 -0.56490 -0.55318 -0.54007 -0.53649 -0.50428 -0.47616 -0.47349 -0.45755 -0.44348 -0.43661 -0.41835 -0.40449 -0.39230 -0.39043 -0.38262 -0.37477 -0.36819 -0.36657 -0.33464 -0.32894 -0.32787 -0.31735 -0.31099 -0.30172 -0.26426 -0.25489 -0.24568 -0.24343 -0.22683 -0.21735 -0.19416 -0.16128 -0.08414 -0.05491 -0.02987 -0.01021 -0.00341 0.04881 0.06380 0.08687 0.09340 0.09471 0.10322 0.11807 0.11906 0.12750 0.14142 0.14672 0.14873 0.15249 0.15539 0.17100 0.17576 0.19450 0.19716 0.20399 0.21204 0.22712 0.23241 0.24666 0.25240 0.25649 0.26481 0.26644 0.27546 0.28031 0.29236 0.29802 0.29980 0.32158 0.32975 0.33379 0.34783 0.35394 0.35927 0.36320 0.36649 0.37449 0.37530 0.38218 0.38375 0.38861 0.39192 0.39570 0.39927 0.40728 0.41125 0.41457 0.42031 0.42570 0.43326 0.44505 0.45336 0.45844 0.47377 0.48303 0.49139 0.50034 0.50967 0.51652 0.54040 0.55756 0.57221 0.59871 0.61154 0.61535 0.62210 0.63273 0.63449 0.65058 0.66304 0.68173 0.69881 0.70728 0.71101 0.74741 0.77395 0.78935 0.80420 0.82643 0.85968 0.86527 0.90027 0.90800 0.91780 0.92701 0.93883 0.95445 0.95581 0.98793 1.00335 1.02366 1.02555 1.05879 1.08413 1.11177 1.13331 1.14200 1.14702 1.17204 1.19873 1.23981 1.25828 1.29272 1.32357 1.41359 1.43269 1.46216 1.47677 1.56149 1.69464 22.25473 22.30891 22.48367 22.53817 22.55907 22.57606 22.59403 22.64619 22.66126 22.66587 22.68061 22.75788 22.78516 31.47470 31.49324 31.53548 41.55417 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 O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.332742 -0.376125 -0.390832 -0.707439 0.272974 0.286770 0.289397 -0.356437 -0.377986 0.173397 -0.265753 -0.210608 -0.350749 -0.355395 -0.218226 -0.230592 -0.224632 0.300438 0.236800 0.212878 0.322551 0.223321 0.219748 0.274098 0.229584 0.234458 0.232800 0.234802 0.291053 0.362447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C C C C C C C C -0.332742 -0.075687 -0.068282 -0.053940 0.272974 0.286770 0.289397 -0.119637 -0.165108 0.173397 -0.042431 0.009140 -0.076651 -0.125811 0.016232 0.002208 0.010170 0.00000 -1.08493261e+00 -5.58736411e-01 -2.29736562e-01 2.32538658e+02 -1.22648738e+01 1.71889913e+02 -4.88910739e+00 -4.87126481e+00 9.43994828e+01 -13.4641 -7.2768 -0.0005 0.0005 0.0005 2.7250 22.1078 34.8467 40.0519 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9695 34.8102 39.9543 106.7124 122.7167 150.4660 178.6221 238.8939 252.2832 277.8843 333.3129 378.7642 402.0973 422.9679 423.7084 450.0997 475.3211 498.7214 523.4798 541.4846 569.9377 585.1118 614.3851 647.5319 667.5709 686.0013 701.8933 725.7765 747.5179 766.1356 789.0116 807.5378 838.2214 843.7829 856.9278 877.8615 933.0149 937.6553 964.1450 985.1399 989.9746 1005.9654 1020.3713 1025.2064 1040.1247 1062.5242 1086.2660 1130.5338 1150.6371 1169.5743 1174.7572 1190.9766 1201.9009 1271.8954 1287.2359 1317.9443 1325.7632 1382.4671 1384.9606 1422.3738 1438.4766 1450.2219 1482.4563 1487.3915 1501.8626 1553.2829 1577.4137 1595.8708 1611.5096 1625.5077 1670.0478 3113.4594 3123.5229 3131.2488 3134.4801 3140.4950 3147.7404 3160.6962 3165.3398 3171.8127 3310.0763 3423.7780 3559.5535 3623.3293 4.5482 5.3466 4.5800 6.1525 4.6071 4.9207 4.9620 4.7764 6.3396 4.8824 2.9842 4.8584 2.8269 3.9976 2.5553 1.4740 2.4526 3.5013 2.4757 1.7653 4.7039 3.3091 6.3063 3.0227 4.1885 4.6544 1.5800 3.3089 1.3852 1.2574 2.2620 2.8836 3.8528 1.7485 1.2518 4.3570 1.4040 1.4297 1.3068 1.4590 5.0060 1.3402 2.9276 2.1296 2.4343 2.0685 1.6234 1.4371 2.5734 1.0639 1.0594 1.1373 3.1067 1.7881 2.1792 1.3500 1.9487 5.1564 8.4540 1.9301 2.0321 2.3188 1.9864 2.2228 2.0955 5.5216 5.8262 6.1934 5.9870 5.5370 1.1734 1.0865 1.0872 1.0878 1.0874 1.0944 1.0923 1.0959 1.1002 1.1007 1.0649 1.0733 1.0791 1.0870 0.0013 0.0038 0.0043 0.0413 0.0409 0.0656 0.0933 0.1606 0.2377 0.2221 0.1953 0.4107 0.2693 0.4214 0.2703 0.1759 0.3265 0.5131 0.3997 0.3050 0.9003 0.6675 1.4025 0.7467 1.0998 1.2905 0.4586 1.0269 0.4560 0.4349 0.8297 1.1079 1.5949 0.7334 0.5416 1.9783 0.7201 0.7406 0.7157 0.8342 2.8906 0.7990 1.7959 1.3188 1.5516 1.3759 1.1286 1.0822 2.0074 0.8574 0.8614 0.9505 2.6442 1.7043 2.1275 1.3815 2.0180 5.8064 9.5540 2.3007 2.4774 2.8733 2.5720 2.8974 2.7848 7.8491 8.5414 9.2934 9.1606 8.6200 1.9281 6.2053 6.2494 6.2838 6.2946 6.3598 6.3765 6.4507 6.4950 6.5242 6.8747 7.4129 8.0554 8.4077 1.4646 0.2500 1.3423 5.0909 1.4594 6.7189 1.3147 1.6920 10.0846 12.5402 15.6745 2.8916 0.0001 1.6310 8.6045 90.6473 27.2223 24.2403 19.3556 93.3706 41.9978 22.4555 0.3166 110.5936 21.1041 29.1006 79.3143 15.2727 172.1018 59.7520 33.4737 4.5519 14.2390 0.8175 1.4882 4.2578 1.5709 2.9939 0.3414 1.4384 0.2602 0.6911 16.7458 6.6275 6.5100 3.8563 14.7794 15.1995 2.6029 7.2932 0.8150 10.7687 21.2854 10.1214 78.2406 0.9115 24.5401 13.0711 3.0139 86.5088 59.4095 48.2009 5.2565 12.3966 135.3277 117.7117 3.5314 10.2410 6.7823 58.4596 101.8307 11.2383 6.6616 1.6322 1.6590 39.6348 19.9957 15.7366 26.7492 20.8667 508.8379 9.4534 32.4371 48.6606 8 7 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