Gaussian 09 GINC-KIMIK2073 CBGUSER 000229549 EM64L-G09RevD.01 5-Jan-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 222.1772999999999 0 1 AuxInfo=1/0/N:8,15,18,13,14,16,17,9,10,11,12,5,3,4,6,7,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;;s2s5s6;s3;s4;s4;s6;s6;s9;s10;s13s14;s11;s12;s16s17;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25591.inp" -scrdir="/scratch/" chk=000229549.chk nprocshared=4 mem=3GB #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 000229549 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 2 33 7 4 5 8 9 10 7 19 7 11 12 20 21 22 13 23 14 24 16 25 17 26 15 27 15 28 29 18 30 18 31 32 1.3908 1.0147 1.3074 1.4856 1.3434 1.4933 1.4033 1.4036 1.4736 1.0956 1.4896 1.4043 1.403 1.0979 1.1014 1.1002 1.3975 1.0898 1.3971 1.0886 1.3964 1.0898 1.3979 1.0902 1.3984 1.0889 1.399 1.0887 1.0883 1.3994 1.0888 1.3981 1.0889 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 1 4 4 5 3 3 9 3 3 7 7 7 11 2 2 5 3 3 3 20 20 21 4 4 13 4 4 14 6 6 16 6 6 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 33 7 5 8 8 9 10 10 7 19 19 11 12 12 5 6 6 20 21 22 21 22 22 13 23 23 14 24 24 16 25 25 17 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 102.3551 113.8839 120.1676 115.7859 124.0465 120.0729 120.0976 119.8294 125.2844 121.1573 113.5271 119.3026 120.6647 120.0326 125.2052 116.2311 118.5301 112.6306 110.8784 111.669 107.5514 107.189 106.621 119.9462 119.8673 120.1862 119.9373 119.9279 120.1342 119.7998 119.9118 120.2881 119.789 119.9529 120.2555 120.1749 119.8239 120.0011 120.1851 119.8643 119.9506 119.9262 120.0476 120.0262 120.199 119.8422 119.9586 120.2039 119.7751 120.0204 119.975 119.9861 120.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 1 1 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 10 10 3 3 9 9 3 3 19 19 11 11 12 12 7 7 12 12 7 7 11 11 4 4 23 23 4 4 24 24 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 28 11 11 30 30 12 12 31 31 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 2 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 7 5 6 9 10 9 10 7 19 7 19 20 21 22 20 21 22 13 23 13 23 14 24 14 24 2 6 2 6 2 5 2 5 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 18 30 18 30 18 31 18 31 14 29 14 29 13 29 13 29 17 32 17 32 16 32 16 32 178.0097 -1.6692 -179.5203 59.9065 -120.2398 -120.1008 59.7529 -179.3121 -1.4778 0.6958 178.5301 16.9412 -103.6354 137.6158 -163.0664 76.357 -42.3918 179.7839 -0.0445 -0.0701 -179.8986 179.946 0.2162 -0.2 -179.9298 129.4919 -52.7022 -48.4869 129.319 132.76 -45.2414 -47.3934 134.6052 179.6892 -0.5052 -0.1583 179.6472 -179.5574 1.0305 0.288 -179.124 0.2324 -179.8497 -179.9397 -0.0218 0.309 -179.7119 -179.9618 0.0173 -0.0924 179.7199 -179.8972 -0.0849 -0.1677 -179.9071 179.2425 -0.4969 -0.1243 179.8592 179.9579 -0.0586 -0.1472 179.8693 179.8737 -0.1098 0.2131 179.9991 -179.5989 0.1871 -0.0824 -179.8683 179.6564 -0.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8580 LenP2D= 28196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.18D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00588 0.00971 0.01371 0.01434 0.01525 0.01671 0.01735 0.01905 0.02048 0.02061 0.02078 0.02080 0.02086 0.02093 0.02103 0.02105 0.02107 0.02109 0.02111 0.02114 0.02116 0.02117 0.02119 0.02135 0.02483 0.03242 0.03685 0.07095 0.07285 0.14506 0.15807 0.15957 0.15988 0.15997 0.15999 0.15999 0.16000 0.16000 0.16002 0.16002 0.16026 0.16068 0.16146 0.16823 0.21016 0.21995 0.22000 0.22002 0.22043 0.22942 0.23521 0.23958 0.24895 0.24983 0.25776 0.28339 0.31013 0.32746 0.33159 0.33575 0.33615 0.33893 0.34128 0.34366 0.34779 0.34817 0.34853 0.34940 0.34946 0.34957 0.34977 0.35000 0.35022 0.35184 0.35835 0.40760 0.41588 0.41647 0.41681 0.42362 0.43185 0.45208 0.45368 0.45512 0.45702 0.45803 0.45853 0.46077 0.48044 0.49434 0.59103 0.65440 RFO step: Lambda=-1.33215805D-07. 1 2 3 0.00222217 0.00000242 0.00000000 0.00000134 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.77583 1.87423 2.52330 2.82774 2.59970 2.87383 2.69528 2.69188 2.78539 2.07330 2.82485 2.68572 2.68721 2.08839 2.09304 2.07724 2.66314 2.06984 2.66749 2.06928 2.66673 2.07044 2.66529 2.06816 2.67465 2.07094 2.67031 2.07096 2.07039 2.67341 2.07085 2.67454 2.07084 2.07076 1.77582 1.93285 2.09292 2.03697 2.15294 2.12918 2.10127 2.05265 2.24158 2.06548 1.97505 2.10192 2.10538 2.07522 2.13845 1.98422 2.15652 1.92318 1.95054 1.95142 1.87265 1.89422 1.86883 2.11448 2.08976 2.07831 2.11665 2.09004 2.07637 2.10296 2.08287 2.09722 2.10277 2.07395 2.10646 2.10197 2.08748 2.09364 2.09959 2.08854 2.09505 2.08073 2.10063 2.10176 2.09923 2.08931 2.09463 2.09947 2.08981 2.09391 2.08672 2.09803 2.09844 3.07059 -0.10451 3.12997 0.43402 -2.72178 -2.68003 0.44736 3.13934 -0.05601 -0.03171 3.05612 0.76037 -1.32001 2.86851 -2.35264 1.85016 -0.24450 -3.13321 0.04712 0.02221 -3.08065 3.12844 0.00381 -0.02675 3.13180 2.50305 -0.74066 -0.58708 2.45240 2.50947 -0.53812 -0.59228 2.64331 -3.10361 0.02029 -0.00117 3.12272 3.10485 -0.03811 0.00250 -3.14046 -0.00442 -3.13133 3.09869 -0.02822 0.01350 -3.12922 3.13826 -0.00446 -0.00149 3.13346 -3.12523 0.00971 -0.00117 3.13643 -3.14137 -0.00377 -0.00960 -3.13901 3.11726 -0.01215 0.00512 3.13452 -3.13534 -0.00594 0.00283 -3.13756 -3.13209 0.01070 -0.00151 3.13888 -3.13910 0.00129 0.00002 0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00011 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00018 0.00000 0.00008 -0.00001 -0.00005 0.00002 -0.00006 -0.00009 0.00001 0.00004 -0.00002 -0.00006 0.00013 0.00005 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00001 0.00008 -0.00018 0.00011 0.00006 -0.00015 0.00009 -0.00033 0.00004 0.00028 0.00007 -0.00004 -0.00004 -0.00002 0.00008 -0.00007 -0.00020 0.00021 -0.00021 0.00014 0.00014 -0.00005 -0.00005 -0.00003 0.00008 -0.00005 -0.00004 0.00009 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00000 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-0.00204 -0.00014 0.00016 0.00039 0.00068 0.00018 0.00027 -0.00034 -0.00025 -0.00211 -0.00259 -0.00229 -0.00277 0.00192 0.00239 0.00173 0.00220 -0.00022 -0.00021 -0.00003 -0.00002 0.00015 0.00001 -0.00004 -0.00018 -0.00016 -0.00003 -0.00046 -0.00032 0.00007 0.00012 -0.00002 0.00003 0.00008 0.00017 0.00007 0.00016 0.00006 0.00008 0.00020 0.00022 -0.00011 0.00011 -0.00025 -0.00003 0.00016 -0.00006 0.00011 -0.00011 -0.00006 -0.00008 -0.00014 -0.00016 -0.00001 0.00000 -0.00003 -0.00002 2.77578 1.87430 2.52326 2.82794 2.59961 2.87385 2.69524 2.69182 2.78558 2.07325 2.82464 2.68571 2.68735 2.08830 2.09297 2.07727 2.66318 2.06983 2.66748 2.06929 2.66671 2.07043 2.66518 2.06814 2.67458 2.07092 2.67032 2.07094 2.07038 2.67334 2.07084 2.67456 2.07084 2.07074 1.77557 1.93244 2.09291 2.03683 2.15310 2.12900 2.10132 2.05277 2.24123 2.06556 1.97532 2.10197 2.10544 2.07511 2.13825 1.98453 2.15637 1.92311 1.95049 1.95146 1.87282 1.89422 1.86873 2.11442 2.08966 2.07845 2.11655 2.09002 2.07649 2.10301 2.08285 2.09718 2.10281 2.07390 2.10648 2.10192 2.08751 2.09366 2.09960 2.08861 2.09498 2.08079 2.10065 2.10168 2.09927 2.08928 2.09462 2.09951 2.08978 2.09389 2.08667 2.09804 2.09848 3.07002 -0.10449 3.13045 0.43780 -2.71854 -2.67648 0.45036 3.13980 -0.05536 -0.03100 3.05702 0.75858 -1.32194 2.86672 -2.35467 1.84799 -0.24653 -3.13335 0.04727 0.02260 -3.07997 3.12861 0.00407 -0.02709 3.13155 2.50094 -0.74324 -0.58936 2.44963 2.51139 -0.53574 -0.59055 2.64551 -3.10383 0.02008 -0.00120 3.12270 3.10500 -0.03810 0.00246 -3.14064 -0.00458 -3.13135 3.09823 -0.02854 0.01357 -3.12910 3.13824 -0.00443 -0.00141 3.13363 -3.12516 0.00987 -0.00110 3.13651 -3.14116 -0.00355 -0.00971 -3.13890 3.11701 -0.01218 0.00528 3.13446 -3.13523 -0.00605 0.00278 -3.13763 -3.13224 0.01054 -0.00153 3.13888 -3.13913 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000017 0.008248 0.002222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.085362e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 6 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 2 33 7 4 5 8 9 10 7 19 7 11 12 20 21 22 13 23 14 24 16 25 17 26 15 27 15 28 29 18 30 18 31 32 1.4689 0.9918 1.3353 1.4964 1.3757 1.5208 1.4263 1.4245 1.474 1.0971 1.4948 1.4212 1.422 1.1051 1.1076 1.0992 1.4093 1.0953 1.4116 1.095 1.4112 1.0956 1.4104 1.0944 1.4154 1.0959 1.4131 1.0959 1.0956 1.4147 1.0958 1.4153 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 1 4 4 5 3 3 9 3 3 7 7 7 11 2 2 5 3 3 3 20 20 21 4 4 13 4 4 14 6 6 16 6 6 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 33 7 5 8 8 9 10 10 7 19 19 11 12 12 5 6 6 20 21 22 21 22 22 13 23 23 14 24 24 16 25 25 17 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 101.7468 110.7443 119.9157 116.7099 123.3543 121.9929 120.394 117.6083 128.4329 118.3433 113.1618 120.431 120.6291 118.9013 122.5239 113.6874 123.5595 110.19 111.7576 111.808 107.2948 108.5306 107.0758 121.1505 119.7344 119.0785 121.2751 119.7504 118.9675 120.4907 119.3395 120.1621 120.4798 118.8288 120.6914 120.4341 119.6037 119.9569 120.2977 119.6644 120.0378 119.2169 120.3573 120.422 120.277 119.7085 120.0134 120.2906 119.737 119.972 119.5603 120.2082 120.2315 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 33 1 1 5 5 8 8 4 4 8 8 4 4 4 5 5 5 3 3 10 10 3 3 9 9 3 3 19 19 11 11 12 12 7 7 12 12 7 7 11 11 4 4 23 23 4 4 24 24 6 6 25 25 6 6 26 26 9 9 27 27 10 10 28 28 11 11 30 30 12 12 31 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 2 7 7 4 4 4 4 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 7 5 6 9 10 9 10 7 19 7 19 20 21 22 20 21 22 13 23 13 23 14 24 14 24 2 6 2 6 2 5 2 5 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 18 30 18 30 18 31 18 31 14 29 14 29 13 29 13 29 17 32 17 32 16 32 16 175.932 -5.988 179.3343 24.8674 -155.9467 -153.5543 25.6316 179.8712 -3.2091 -1.8167 175.1029 43.5658 -75.6312 164.3537 -134.7964 106.0066 -14.0085 -179.5198 2.6996 1.2727 -176.508 179.2463 0.2181 -1.5328 179.4389 143.4142 -42.4364 -33.6372 140.5122 143.7823 -30.8322 -33.9349 151.4506 -177.8236 1.1623 -0.0673 178.9186 177.8948 -2.1836 0.1431 -179.9353 -0.253 -179.4118 177.5419 -1.6169 0.7735 -179.291 179.8092 -0.2553 -0.0852 179.5339 -179.0628 0.5564 -0.0669 179.7041 -179.987 -0.2161 -0.5498 -179.8519 178.606 -0.696 0.2933 179.5949 -179.6419 -0.3404 0.1624 -179.7687 -179.4556 0.6133 -0.0866 179.8444 -179.857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:8,15,18,13,14,16,17,9,10,11,12,5,3,4,6,7,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;;s2s5s6;s3;s4;s4;s6;s6;s9;s10;s13s14;s11;s12;s16s17;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390846 0.000000 3.827400 3.585157 0.000000 4.786616 4.842675 1.485563 0.000000 2.721135 2.470230 1.343370 2.453019 0.000000 3.632694 2.376892 3.153329 4.567721 2.546955 0.000000 2.261904 1.307396 2.502596 3.851772 1.473574 1.489569 0.000000 4.639139 4.111557 1.493266 2.523239 2.506128 3.141557 3.030819 0.000000 4.775803 5.217959 2.503042 1.403251 3.100107 5.522277 4.505891 3.602272 0.000000 6.072846 5.979264 2.503648 1.403596 3.528398 5.254669 4.850316 3.114091 2.428708 0.000000 4.664454 3.523334 3.492711 4.676557 3.039981 1.404335 2.497712 3.570782 5.804227 5.025058 0.000000 4.278786 2.942873 4.139371 5.610338 3.713298 1.403000 2.513750 3.692790 6.545656 6.302400 2.431622 0.000000 6.049752 6.573224 3.785285 2.424888 4.424193 6.838226 5.862541 4.779158 1.397526 2.799061 6.984180 7.894426 0.000000 7.113951 7.189292 3.785239 2.424674 4.731678 6.623310 6.128996 4.424963 2.798816 1.397059 6.351395 7.693910 2.421718 0.000000 7.106650 7.446373 4.286497 2.800936 5.096450 7.312297 6.558573 5.115075 2.423506 2.423682 7.219957 8.397900 1.398436 1.398964 0.000000 5.944756 4.702929 4.644873 5.780366 4.385438 2.423095 3.781241 4.396250 7.009808 5.910939 1.396441 2.800519 8.139842 7.216319 8.231415 0.000000 5.649946 4.288646 5.146665 6.555626 4.875089 2.423043 3.792827 4.494405 7.632640 7.024372 2.800339 1.397870 8.929981 8.417008 9.277566 2.422401 0.000000 6.359863 5.012850 5.359176 6.630396 5.148084 2.798269 4.287753 4.801010 7.837218 6.853642 2.423684 2.423874 9.040788 8.204361 9.204146 1.399390 1.398110 0.000000 2.640688 2.797875 2.127907 2.679454 1.095606 3.356268 2.158866 3.503022 2.968615 3.754776 3.685775 4.597475 4.161422 4.750111 4.919211 5.070732 5.765842 5.962612 0.000000 5.486335 5.103255 2.167249 2.605083 3.397270 4.227997 4.083099 1.097915 3.575404 2.964027 4.584307 4.676340 4.551137 4.092169 4.766190 5.297782 5.375861 5.657051 4.281976 0.000000 5.216456 4.448240 2.148315 3.147778 2.952315 2.867259 3.251613 1.101415 4.412349 3.374267 2.960547 3.384485 5.515174 4.728946 5.647122 3.533963 3.893127 3.959721 3.954781 1.774222 0.000000 4.267398 3.671776 2.157176 3.366854 2.763021 2.950843 2.831028 1.100161 4.212765 4.156077 3.762685 3.154966 5.477776 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6.431332 9.460269 4.345198 0.000000 8.003970 8.566284 5.455874 3.959622 6.264714 8.614665 7.737155 6.278944 3.444673 3.444277 8.400401 9.911389 2.184260 2.182879 1.095601 9.515478 10.869951 10.697151 5.973608 6.029758 6.426456 7.313491 4.338990 4.338176 7.516280 10.260731 2.516333 2.516426 0.000000 6.938990 5.709245 5.178899 6.232469 5.152703 3.448871 4.702988 4.723466 7.360867 6.453925 2.173721 3.920474 8.456367 7.679609 8.604309 1.095847 3.439995 2.180184 5.932080 5.691495 4.052144 4.484878 7.559039 5.871626 2.504776 5.014827 9.353262 8.063859 9.583501 0.000000 6.323231 4.893857 6.454092 7.935659 5.987530 3.449125 4.705802 5.841465 8.876452 8.628879 3.920282 2.173342 10.246759 10.035100 10.778583 3.439631 1.095843 2.180274 6.837370 6.604655 5.910210 4.858607 8.657151 8.194810 5.015816 2.512602 11.003493 10.647413 11.868920 4.347516 0.000000 7.516891 6.082803 6.583762 7.902408 6.380446 3.941360 5.435675 5.877212 9.021734 8.282948 3.443738 3.443771 10.266579 9.624628 10.545689 2.182234 2.183022 1.095798 7.258063 6.736223 5.476235 5.192901 9.046852 7.668825 4.349387 4.353500 11.135969 10.057396 11.585017 2.514216 2.514492 0.000000 0.991798 1.932494 4.857939 5.714969 3.625887 4.300528 3.084943 5.757911 5.479456 7.118310 5.476745 4.664063 6.701496 8.099339 7.927802 6.669918 6.021062 6.907372 3.316875 6.338352 6.589342 5.393993 4.537190 7.579340 5.638001 4.140319 6.844737 9.147488 8.872722 7.586421 6.554010 7.955572 0.000000 0.7894875 0.2185055 0.1803593 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8526 LenP2D= 27894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.320830234607 -747.405301999444 -0.084471764837 -747.529966767193 -0.124664767749 -747.088425489279 0.441541277914 -747.542975937800 -0.454550448522 -747.595344884340 -0.052368946540 -747.596408189462 -0.001063305122 -747.596749987583 -0.000341798122 -747.596777324859 -0.000027337276 -747.596805526591 -0.000028201732 -747.596803924849 0.000001601741 -747.596806095756 -0.000002170907 -747.596806051680 0.000000044076 -747.596806119057 -0.000000067377 -747.596806120941 -0.000000001885 -747.596806121076 -0.000000000134 -747.596806121111 -0.000000000035 -747.596806121140 -0.000000000029 -747.596806121 18 7.445696069556e+02 -4.101362874173e+03 1.428434685573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04648698e-01 -1.84152109e-01 -2.19864129e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017841211 0.041405557 0.012201430 0.038741155 -0.011000291 -0.004807429 -0.013896903 -0.008812207 -0.005804612 0.011203833 0.004519862 0.002427957 0.008370699 0.017817008 0.022318424 -0.006758485 0.013252378 0.002597702 -0.003813104 -0.016374476 -0.006649634 0.008847543 -0.003222551 -0.013260411 -0.000127861 0.007238975 0.002715077 0.001804951 -0.005428148 -0.003602660 -0.005736059 -0.003035127 0.002836746 0.004353630 0.006349853 -0.002840373 -0.007375450 0.007097319 0.001869364 -0.002146015 -0.010146152 -0.000809900 -0.010696786 -0.002184024 0.001322881 -0.000624577 -0.009265737 0.004621645 0.007076691 0.004107862 -0.006356027 0.007664858 -0.008254788 -0.002277629 -0.006412037 0.000593649 -0.000649445 -0.003722714 -0.000598993 -0.000402053 0.002829061 -0.003321186 -0.001181912 0.002765689 0.001201709 -0.000274977 0.002161957 0.003307531 -0.000222391 0.003584016 -0.003518519 -0.000750221 -0.003006775 -0.000354207 0.002254427 -0.001399549 0.002955623 -0.000666482 -0.003460901 0.003391962 0.000604559 -0.001484116 -0.004803228 0.000086603 -0.005044412 -0.001278772 0.000457654 0.000035628 -0.004338121 0.002179211 0.003423217 0.000730150 -0.003327115 0.003376766 -0.003608795 -0.001337817 -0.012692737 -0.014424115 -0.003272592 0.041405557 0.008748753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.613349312221 -747.613390471088 -0.000041158867 -747.613488602952 -0.000098131864 -747.613483320090 0.000005282862 -747.613489178656 -0.000005858566 -747.613489313713 -0.000000135057 -747.613489365709 -0.000000051996 -747.613489371298 -0.000000005589 -747.613489371651 -0.000000000353 -747.613489371717 -0.000000000066 -747.613489371728 -0.000000000011 -747.613489372 11 7.437359269410e+02 -4.066620481146e+03 1.411502712629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798649 -14.043741 -9.944934 -9.927786 -9.921539 -9.920120 -9.909256 -9.909168 -9.908963 -9.908629 -9.908601 -9.907759 -9.907735 -9.907629 -9.907091 -9.905286 -9.904438 -9.891454 -0.976060 -0.808218 -0.783058 -0.769041 -0.734128 -0.682475 -0.677832 -0.675516 -0.665084 -0.634361 -0.577463 -0.557662 -0.546681 -0.542373 -0.511468 -0.495477 -0.466561 -0.456064 -0.436600 -0.420787 -0.409291 -0.402388 -0.400605 -0.390248 -0.381013 -0.377175 -0.375259 -0.373149 -0.363403 -0.352284 -0.337580 -0.328718 -0.325735 -0.320250 -0.307507 -0.303899 -0.300935 -0.294928 -0.263107 -0.246017 -0.231386 -0.228665 -0.224885 -0.214702 -0.188985 -0.086687 -0.053926 -0.039433 -0.038912 -0.012764 0.021906 0.033453 0.076328 0.087021 0.096780 0.100466 0.106484 0.109515 0.122923 0.131178 0.132911 0.135997 0.138539 0.142169 0.153187 0.159378 0.165374 0.172381 0.180865 0.188554 0.203568 0.204186 0.213562 0.215149 0.228520 0.231080 0.244864 0.250620 0.257546 0.264969 0.273265 0.279486 0.282863 0.287450 0.312101 0.320192 0.323619 0.328770 0.331355 0.335714 0.341644 0.343575 0.354397 0.360774 0.365921 0.367959 0.374523 0.377875 0.380806 0.388347 0.399408 0.403254 0.406050 0.410246 0.412615 0.417500 0.424813 0.431171 0.441732 0.448617 0.454294 0.466106 0.471321 0.483021 0.483534 0.495623 0.501026 0.517040 0.538568 0.545323 0.573627 0.581414 0.585381 0.596878 0.601409 0.607712 0.618693 0.620354 0.626023 0.638888 0.647481 0.665049 0.670051 0.678405 0.699720 0.713860 0.717011 0.752178 0.780253 0.797816 0.823800 0.869867 0.903288 0.905777 0.911269 0.921645 0.934436 0.941951 0.959136 0.962455 0.995342 1.016592 1.032811 1.048693 1.060276 1.071337 1.098295 1.104380 1.124255 1.139077 1.161772 1.192651 1.202440 1.229250 1.251750 1.264282 1.297896 1.345412 1.359744 1.378156 1.409438 1.482460 1.499327 1.596375 22.282308 22.389147 22.502146 22.545990 22.552429 22.556807 22.586501 22.621525 22.641034 22.652130 22.679584 22.680808 22.707787 22.753368 22.774633 22.781353 31.489098 41.442043 29.118483 22.047819 15.953026 15.955851 15.954392 15.954666 15.955571 15.956008 15.955760 15.955743 15.955923 15.954554 15.955733 15.954540 15.954559 15.954584 15.953453 15.955240 2.489631 1.903597 1.490605 1.651961 1.559348 1.689455 1.587461 1.630280 1.642969 1.496451 1.608124 1.515288 1.454760 1.496449 1.535620 1.423659 1.079115 1.350945 1.357760 1.346614 1.389620 1.463008 1.276829 1.513911 1.200809 1.482892 1.276580 1.295674 1.295056 1.357615 1.224248 1.164023 1.166518 1.223545 1.454606 1.417072 1.395376 1.429721 1.370954 1.317750 1.636241 1.139559 1.597417 1.358992 1.663950 1.641871 1.471141 1.381196 1.384406 1.580444 2.180969 2.028368 1.854074 1.181514 1.377216 1.438447 1.514063 1.375058 1.254831 1.120191 1.260739 1.108535 1.199146 1.154423 1.201041 1.344690 1.224635 1.287996 1.221116 1.192555 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85925 0.96474 0.93509 1.07733 0.99024 1.30691 0.38028 0.25470 0.52852 1.16029 0.82970 0.93092 0.84304 0.95298 0.89413 0.88850 0.19050 0.11627 0.29441 1.17446 0.81383 0.75817 0.42235 0.89267 0.81560 0.84118 -0.06295 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0.75501 0.52133 0.88987 0.92428 0.79184 -0.00837 0.16748 0.20253 1.17441 0.81414 0.75430 0.53141 0.90937 0.90288 0.79277 0.14906 -0.01908 0.22102 1.17443 0.81416 0.75576 0.53653 0.90250 0.91205 0.78462 0.11326 0.06391 0.18494 0.51128 0.25245 0.50834 0.25135 0.50720 0.26778 0.51057 0.22942 0.51628 0.24420 0.51810 0.24395 0.51494 0.22894 0.51324 0.22583 0.51604 0.25715 0.51621 0.25869 0.51580 0.25408 0.51607 0.25626 0.51595 0.25717 0.51583 0.25528 0.48491 0.14463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.429586 -0.100741 0.283970 0.334486 -0.368100 0.351491 0.034444 -0.825067 -0.379598 -0.385936 -0.398220 -0.381415 -0.243092 -0.237804 -0.241951 -0.232522 -0.230283 -0.242149 0.236270 0.240309 0.225029 0.260012 0.239519 0.237944 0.256124 0.260934 0.226810 0.225094 0.230122 0.227678 0.226885 0.228887 0.370454 0.00000 -1.90916054e-01 -3.63614287e-01 -1.58140781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4853 -0.9242 -0.4020 1.1186 -94.5017 -92.1816 -107.4107 -0.4044 -5.0132 4.1728 3.5297 5.8497 -9.3794 -0.4044 -5.0132 4.1728 -12.2121 20.3969 11.4137 13.2412 -26.9170 -5.3842 3.7503 1.3137 19.2415 -16.4923 -5484.0655 -1097.1121 -421.3304 -104.7877 -145.1714 -28.5387 -47.0429 89.2581 -133.4304 -1158.0345 -1153.9995 -294.9383 -14.3139 54.0303 -22.4523 0 -747.6134894 6.825E-9 2.515E-5 2.6242195,4.3491104,-6.9733299,-0.3006405,-3.7271783,3.1023672 C01 [X(C16H15N1O1)] -0.1909161 -0.3636143 -0.1581408 @ -0.000093298 -0.000040751 -0.000018736 0.000055361 0.000018430 -0.000023669 0.000038978 0.000038400 -0.000011073 -0.000022520 -0.000047852 0.000007644 -0.000043585 -0.000003834 0.000018652 -0.000097374 0.000023703 0.000052666 0.000066350 -0.000011152 -0.000036142 -0.000014346 0.000005194 0.000006858 -0.000017161 0.000013434 0.000007103 -0.000003051 0.000005840 -0.000002665 0.000008097 0.000007975 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AuxInfo=1/0/N:8,15,18,13,14,16,17,9,10,11,12,5,3,4,6,7,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;;s2s5s6;s3;s4;s4;s6;s6;s9;s10;s13s14;s11;s12;s16s17;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000229549 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:8,15,18,13,14,16,17,9,10,11,12,5,3,4,6,7,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;;s2s5s6;s3;s4;s4;s6;s6;s9;s10;s13s14;s11;s12;s16s17;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14896.inp" -scrdir="/scratch/" chk=000229549-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 000229549 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000051 0.100354 0.030170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646739e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.7683548293 210 492 210 63 63 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:8,15,18,13,14,16,17,9,10,11,12,5,3,4,6,7,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;;s2s5s6;s3;s4;s4;s6;s6;s9;s10;s13s14;s11;s12;s16s17;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.468904 0.000000 3.871969 3.696153 0.000000 4.734851 4.903531 1.496378 0.000000 2.654777 2.464116 1.375704 2.486972 0.000000 3.681573 2.370934 3.269320 4.710825 2.615946 0.000000 2.308695 1.335273 2.566320 3.903975 1.473963 1.494848 0.000000 4.828873 4.330182 1.520765 2.568570 2.550656 3.244936 3.130426 0.000000 4.578023 5.146099 2.556353 1.426281 2.983358 5.536707 4.436547 3.856044 0.000000 6.132646 6.183160 2.534798 1.424483 3.746443 5.603109 5.067570 2.959562 2.438549 0.000000 4.785605 3.603254 3.415196 4.684104 3.098931 1.421220 2.531120 3.281229 5.673879 5.304708 0.000000 4.277072 2.846749 4.477574 5.963967 3.853863 1.422009 2.534297 4.179068 6.788415 6.831387 2.448566 0.000000 5.854038 6.521326 3.849356 2.469784 4.376209 6.902858 5.835070 5.003987 1.409271 2.816114 6.926229 8.177317 0.000000 7.138574 7.369689 3.837867 2.471731 4.930358 6.957997 6.330336 4.354052 2.819051 1.411573 6.627950 8.215195 2.439770 0.000000 7.029199 7.523084 4.360280 2.864021 5.192560 7.528651 6.661912 5.215555 2.451540 2.449869 7.346543 8.818064 1.415364 1.413065 0.000000 6.061235 4.762045 4.672609 5.902212 4.494362 2.458969 3.827524 4.224183 6.988467 6.320778 1.411171 2.824654 8.193615 7.632538 8.484542 0.000000 5.668352 4.219069 5.495080 6.959324 5.043154 2.458862 3.828986 4.951769 7.918058 7.644568 2.824445 1.410410 9.273050 9.042430 9.783845 2.445412 0.000000 6.437450 5.015420 5.581801 6.938885 5.308371 2.845565 4.339907 4.975967 8.010970 7.426846 2.450690 2.450717 9.286432 8.788519 9.640902 1.414707 1.415304 0.000000 2.385185 2.697464 2.128240 2.664288 1.097141 3.460016 2.156020 3.529585 2.615747 4.033039 3.918219 4.675958 3.936881 4.994000 4.963876 5.328785 5.906976 6.184137 0.000000 5.419713 5.103641 2.166593 2.735472 3.338234 4.250833 4.023227 1.105127 3.962116 2.860112 4.366926 5.045422 4.946453 4.121227 5.022791 5.227906 5.804471 5.889295 4.203432 0.000000 5.660975 5.022874 2.188198 2.990457 3.202236 3.499635 3.727184 1.107588 4.389220 2.985877 3.073911 4.463186 5.409579 4.351077 5.404115 3.779362 4.972839 4.685228 4.148639 1.782088 0.000000 4.555120 3.827770 2.182447 3.496354 2.701524 2.600928 2.731664 1.099230 4.651557 4.047092 2.940476 3.264160 5.900110 5.439555 6.239436 3.788852 4.043445 4.271178 3.779657 1.789347 1.774840 0.000000 3.699137 4.487850 2.781064 2.187157 2.710727 5.322882 4.031037 4.201370 1.095313 3.436539 5.683095 6.507352 2.164753 3.913567 3.436229 7.066265 7.743000 7.990899 2.059662 4.412684 4.882667 4.788713 0.000000 6.588648 6.409044 2.746074 2.185465 4.058103 5.436651 5.186460 2.609101 3.437285 1.095016 4.987669 6.583344 3.911011 2.165363 3.433938 5.817326 7.229410 6.897558 4.580617 2.491154 2.315814 3.691829 4.352442 0.000000 4.854514 3.919826 2.969283 4.002362 2.785935 2.178578 2.735738 3.132222 4.969075 4.558187 1.095628 3.440535 6.129323 5.801320 6.492643 2.178415 3.919978 3.443783 3.470924 4.220174 2.812038 3.166877 5.086620 4.320000 0.000000 3.916659 2.585285 4.852624 6.325303 4.120056 2.172722 2.731361 4.640868 7.010083 7.309109 3.435828 1.094422 8.417824 8.671124 9.169838 3.919024 2.182372 3.446347 4.848253 5.379833 5.131407 3.669230 6.598061 7.155184 4.338097 0.000000 6.096479 6.957694 4.725610 3.457100 5.039168 7.630428 6.445073 5.966488 2.170922 3.911848 7.745367 8.884878 1.095895 3.434927 2.180208 9.056932 10.046707 10.129647 4.412162 5.915963 6.437461 6.795837 2.483122 5.006753 6.959336 9.045274 0.000000 8.177473 8.328169 4.707552 3.458680 5.877483 7.715054 7.226782 4.977077 3.914929 2.173653 7.259326 8.943956 3.435939 1.095903 2.179015 8.130277 9.661341 9.299434 6.019888 4.659482 4.798100 6.073635 5.009393 2.484297 6.431331 9.460269 4.345198 0.000000 8.003971 8.566284 5.455875 3.959622 6.264714 8.614665 7.737156 6.278944 3.444673 3.444277 8.400401 9.911389 2.184260 2.182878 1.095601 9.515478 10.869950 10.697151 5.973608 6.029758 6.426455 7.313491 4.338990 4.338176 7.516280 10.260730 2.516334 2.516426 0.000000 6.938990 5.709245 5.178898 6.232469 5.152703 3.448870 4.702988 4.723466 7.360867 6.453925 2.173721 3.920474 8.456366 7.679609 8.604308 1.095847 3.439994 2.180184 5.932080 5.691495 4.052143 4.484877 7.559039 5.871626 2.504776 5.014827 9.353262 8.063859 9.583501 0.000000 6.323230 4.893857 6.454091 7.935659 5.987530 3.449125 4.705802 5.841465 8.876451 8.628879 3.920281 2.173342 10.246759 10.035100 10.778583 3.439631 1.095844 2.180274 6.837370 6.604654 5.910210 4.858607 8.657151 8.194810 5.015816 2.512602 11.003493 10.647412 11.868920 4.347516 0.000000 7.516891 6.082803 6.583761 7.902409 6.380446 3.941360 5.435675 5.877212 9.021734 8.282948 3.443738 3.443771 10.266579 9.624628 10.545689 2.182234 2.183023 1.095798 7.258064 6.736223 5.476235 5.192901 9.046853 7.668825 4.349388 4.353500 11.135970 10.057395 11.585017 2.514216 2.514492 0.000000 0.991798 1.932494 4.857940 5.714969 3.625887 4.300529 3.084942 5.757912 5.479456 7.118311 5.476745 4.664063 6.701497 8.099339 7.927802 6.669918 6.021062 6.907372 3.316875 6.338352 6.589343 5.393994 4.537190 7.579340 5.638001 4.140318 6.844738 9.147488 8.872722 7.586420 6.554010 7.955572 0.000000 C16H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:8,15,18,13,14,16,17,9,10,11,12,5,3,4,6,7,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33ON2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;;s2s5s6;s3;s4;s4;s6;s6;s9;s10;s13s14;s11;s12;s16s17;s5;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7894875 0.2185055 0.1803593 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= 9591 NPrTT= 49251 LenC2= 8526 LenP2D= 27894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.25D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -747.355464500771 -747.411987210716 -0.056522709946 -747.501860273524 -0.089873062807 -747.251176185499 0.250684088025 -747.595902975137 -0.344726789638 -747.609185762102 -0.013282786965 -747.613321969908 -0.004136207806 -747.613457865796 -0.000135895888 -747.613480107451 -0.000022241655 -747.613484656010 -0.000004548559 -747.613467043147 0.000017612863 -747.613466309071 0.000000734076 -747.613467466415 -0.000001157345 -747.613467560288 -0.000000093873 -747.613467621751 -0.000000061463 -747.613467623226 -0.000000001475 -747.613467623536 -0.000000000310 -747.613467623547 -0.000000000012 -747.613467624 18 7.437360843858e+02 -4.066620681253e+03 1.411502774415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 6.63D+02 1.57D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.84D+02 2.19D+00. 99 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 7.80D-01 9.69D-02. 99 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 3.20D-04 2.11D-03. 71 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 5.47D-08 1.78D-05. 10 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 4.18D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 1.25D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.837 -4.076 211.221 -13.947 0.942 98.824 491.796 -37.762 500.934 -35.370 0.895 173.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2257.400S Fri Jan 5 09:47:15 2018 -18.79865 -14.04375 -9.94494 -9.92779 -9.92153 -9.92011 -9.90925 -9.90917 -9.90896 -9.90863 -9.90859 -9.90775 -9.90773 -9.90763 -9.90708 -9.90528 -9.90444 -9.89145 -0.97606 -0.80822 -0.78306 -0.76903 -0.73413 -0.68248 -0.67783 -0.67552 -0.66508 -0.63436 -0.57746 -0.55766 -0.54668 -0.54237 -0.51147 -0.49548 -0.46656 -0.45606 -0.43660 -0.42078 -0.40929 -0.40239 -0.40060 -0.39025 -0.38101 -0.37718 -0.37526 -0.37315 -0.36340 -0.35229 -0.33758 -0.32871 -0.32573 -0.32025 -0.30751 -0.30390 -0.30093 -0.29493 -0.26311 -0.24602 -0.23139 -0.22867 -0.22489 -0.21470 -0.18899 -0.08669 -0.05392 -0.03943 -0.03891 -0.01276 0.02190 0.03345 0.07633 0.08703 0.09679 0.10047 0.10649 0.10952 0.12293 0.13118 0.13291 0.13599 0.13854 0.14217 0.15319 0.15938 0.16538 0.17239 0.18086 0.18856 0.20356 0.20419 0.21357 0.21516 0.22854 0.23108 0.24488 0.25063 0.25756 0.26499 0.27327 0.27944 0.28295 0.28749 0.31213 0.32019 0.32361 0.32878 0.33137 0.33571 0.34165 0.34357 0.35441 0.36077 0.36593 0.36796 0.37456 0.37787 0.38082 0.38837 0.39940 0.40323 0.40607 0.41027 0.41271 0.41751 0.42481 0.43117 0.44174 0.44861 0.45430 0.46612 0.47132 0.48301 0.48354 0.49561 0.50102 0.51704 0.53857 0.54536 0.57362 0.58141 0.58537 0.59688 0.60141 0.60770 0.61868 0.62033 0.62603 0.63888 0.64747 0.66497 0.67004 0.67840 0.69968 0.71384 0.71701 0.75217 0.78024 0.79781 0.82377 0.86986 0.90329 0.90578 0.91129 0.92165 0.93445 0.94196 0.95914 0.96246 0.99534 1.01659 1.03280 1.04869 1.06026 1.07137 1.09830 1.10438 1.12424 1.13912 1.16177 1.19266 1.20247 1.22927 1.25175 1.26428 1.29793 1.34542 1.35974 1.37816 1.40943 1.48246 1.49932 1.59637 22.28231 22.38915 22.50214 22.54599 22.55243 22.55681 22.58650 22.62153 22.64104 22.65213 22.67959 22.68081 22.70778 22.75337 22.77463 22.78136 31.48909 41.44204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.429581 -0.100766 0.283937 0.334725 -0.368064 0.351384 0.034478 -0.825022 -0.379596 -0.386125 -0.398015 -0.381336 -0.243095 -0.237788 -0.241964 -0.232548 -0.230329 -0.242113 0.236262 0.240290 0.224994 0.259999 0.239474 0.237912 0.256104 0.260890 0.226819 0.225087 0.230125 0.227658 0.226893 0.228858 0.370454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.059127 -0.100766 0.283937 0.334725 -0.131802 0.351384 0.034478 -0.099739 -0.140122 -0.148213 -0.141911 -0.120446 -0.016277 -0.012701 -0.011839 -0.004890 -0.003436 -0.013256 0.00000 2.01288209e-01 -3.84473155e-01 7.28814509e-02 2.84837110e+02 -4.07603790e+00 2.11220919e+02 -1.39473785e+01 9.41928303e-01 9.88239491e+01 -11.8923 -4.6994 -0.0008 -0.0007 -0.0004 5.8111 27.3809 42.3328 44.8700 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2833 42.3045 44.8196 83.4293 92.0680 114.7279 144.3659 168.3507 202.5694 218.3904 245.1281 299.7815 315.8472 360.8403 397.9068 403.5568 406.3622 431.2389 448.3686 468.3500 519.5656 554.2791 597.2838 614.2770 617.0222 639.0425 652.7766 697.1932 701.2997 752.0318 767.7974 779.2781 788.2349 847.4758 855.6908 875.5025 885.7211 920.1808 931.1346 960.1830 975.3337 981.2930 987.7826 988.9753 994.5042 996.9072 1023.5987 1025.6925 1036.7988 1067.5338 1080.8716 1092.9676 1105.5622 1172.4091 1174.3103 1188.0098 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1.1013 1.1003 1.0672 0.0018 0.0047 0.0047 0.0196 0.0167 0.0388 0.0614 0.0191 0.1147 0.1021 0.1736 0.2409 0.2210 0.4694 0.2876 0.2716 0.2770 0.3440 0.3352 0.2199 0.5619 0.4435 1.0406 1.4260 1.4292 1.2790 1.1991 0.5009 0.5241 0.9013 0.6259 1.1727 1.0042 0.5366 0.5441 2.1207 0.8721 0.7258 0.7542 1.4742 0.7957 0.7900 2.9123 3.5669 0.7853 0.7693 1.4655 1.4667 0.9745 1.2039 1.1086 1.1466 2.1020 0.8532 0.8550 0.9279 0.9547 1.3243 2.4445 1.5223 1.4620 2.4789 2.0034 8.4713 4.4141 1.4350 2.7642 2.7787 1.3830 1.3969 2.9627 2.8373 6.9042 8.0957 9.1847 9.0620 9.2284 10.6709 5.4421 6.0174 6.2854 6.2455 6.2372 6.2466 6.2848 6.2926 6.3662 6.3744 6.4195 6.4371 6.5066 6.5070 7.9827 0.0505 0.0539 0.2263 0.9080 0.5138 0.4473 0.0103 1.2032 0.3023 0.1658 1.5264 2.4182 0.6992 5.9777 8.6852 0.6895 0.1545 34.6241 12.1351 88.8008 7.9924 5.5168 7.9872 0.8243 0.8785 22.1002 4.6328 44.0603 43.2347 37.1488 91.3815 11.6208 16.0589 1.0436 3.1546 99.9336 86.7977 1.4831 4.8486 28.9662 0.5157 1.0740 0.1563 0.2148 0.0854 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