Gaussian 09 GINC-KIMIK2131 CBGUSER 000051094 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 279.6209999999998 0 1 AuxInfo=1/0/N:12,18,15,20,14,19,9,11,17,13,10,16,1,5,8,6,3,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.2,20.1/rA:33ClO1NNNN2N2N2CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s7;s5;s2s3s9;;s9;s6s11;s11;s11;s4s6s7;s1s14;s15;s8s13;s17s18;s9;s12;s12;s12;s3;s14;s15;s4;s5;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17851.inp" -scrdir="/scratch/" chk=000051094.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051094 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 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 12 13 14 14 15 15 17 18 18 19 20 17 10 4 10 25 16 28 9 29 30 13 16 8 16 19 10 12 21 13 14 15 22 23 24 19 17 26 18 27 20 20 31 32 33 1.7211 1.2295 1.3645 1.3837 1.0141 1.3999 1.0112 1.4609 1.0192 1.0193 1.3417 1.3464 1.3493 1.3526 1.3454 1.5219 1.5236 1.0956 1.4407 1.3977 1.3979 1.0954 1.0956 1.0962 1.3712 1.395 1.0884 1.3947 1.0869 1.3949 1.3949 1.0862 1.0823 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 10 3 3 16 9 9 29 13 8 7 5 5 5 10 10 12 2 2 3 13 13 14 9 9 9 22 22 23 6 6 11 11 11 17 11 11 18 4 4 6 1 1 14 15 15 20 8 8 13 17 17 18 3 3 3 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 25 25 16 28 28 29 30 30 16 16 19 10 12 21 12 21 21 3 9 9 14 15 15 22 23 24 23 24 24 11 19 19 17 26 26 18 27 27 6 7 7 14 20 20 20 31 31 13 32 32 18 33 33 118.2791 116.4894 125.2314 119.5037 118.416 120.1836 109.9938 110.2835 106.6606 115.0632 118.2053 118.7911 106.6701 109.8006 109.5861 111.5949 110.0115 109.1405 125.1507 122.8104 112.0307 120.2318 120.1696 119.5987 110.9735 110.4699 112.005 107.9697 107.9536 107.2991 116.0161 121.8697 122.1141 120.1964 120.8337 118.9672 120.2027 122.1713 117.6112 117.4488 117.2994 125.2517 120.0447 119.9594 119.9959 120.0019 120.0327 119.9646 120.8189 114.6364 124.5319 120.0045 120.8111 119.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 25 25 4 4 25 25 3 3 28 28 29 29 29 30 30 30 16 16 13 13 16 8 8 7 7 5 5 12 12 21 21 5 5 5 10 10 10 21 21 21 14 14 15 15 13 13 15 15 13 13 14 14 6 6 11 11 11 11 26 26 11 11 27 27 1 1 14 14 15 15 31 31 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 10 10 10 10 16 16 16 16 9 9 9 9 9 9 13 13 16 16 8 16 16 19 19 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 16 28 16 28 2 9 2 9 6 7 6 7 10 12 21 10 12 21 11 19 4 7 19 4 6 13 32 2 3 2 3 2 3 22 23 24 22 23 24 22 23 24 6 19 6 19 17 26 17 26 18 27 18 27 8 32 8 32 1 20 1 20 20 31 20 31 18 33 18 33 17 33 17 33 -102.0904 93.5476 77.7664 -86.5956 0.0024 178.9897 -179.8407 -0.8534 12.4805 -167.4637 176.5623 -3.382 57.0279 178.1016 -62.0309 -60.3418 60.7319 -179.4006 179.9103 -0.0031 -179.9387 0.0006 0.008 179.9363 -0.0031 -0.0107 178.7423 91.0386 -87.9762 -28.8841 152.1011 -150.1798 30.8054 62.4557 -177.824 -58.273 -179.4833 -59.7629 59.7881 -57.6831 62.0373 -178.4117 30.1035 -149.9832 -149.9028 30.0105 179.981 0.592 -0.0127 -179.4017 -179.9878 1.4435 0.0059 -178.5627 0.0084 -178.6157 -179.8998 1.4762 179.9933 0.0074 -0.6064 179.4077 0.0062 -179.6737 178.6389 -1.041 -179.9811 -0.0674 0.0048 179.9185 -0.0116 -179.9267 179.6685 -0.2465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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= 11325 NPrTT= 57749 LenC2= 9816 LenP2D= 31293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.20D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00409 0.00558 0.00777 0.01043 0.01675 0.01809 0.01893 0.01988 0.02079 0.02124 0.02140 0.02144 0.02152 0.02156 0.02157 0.02161 0.02183 0.02264 0.02375 0.02425 0.02449 0.02546 0.03033 0.04075 0.04565 0.04837 0.05436 0.05611 0.05810 0.06263 0.14719 0.15321 0.15756 0.15885 0.15989 0.15998 0.16002 0.16011 0.16017 0.16065 0.16162 0.16281 0.16857 0.18581 0.21293 0.22025 0.22166 0.23254 0.23371 0.23619 0.24657 0.24831 0.24909 0.25004 0.25046 0.25404 0.26082 0.27654 0.29100 0.30177 0.30577 0.34104 0.34178 0.34189 0.34257 0.35033 0.35163 0.35238 0.35270 0.35771 0.38534 0.40550 0.42201 0.42304 0.44083 0.44473 0.44854 0.45494 0.45777 0.46227 0.46303 0.46489 0.47262 0.47342 0.48470 0.50922 0.51836 0.53146 0.54537 0.56208 0.58646 0.89537 RFO step: Lambda=-1.66156948D-07. 1 2 3 0.00132444 0.00000111 0.00000000 0.00000115 0.00000092 0.00000092 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 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.45102 2.38172 2.63742 2.65366 1.93276 2.62026 1.93376 2.78491 1.93879 1.94022 2.58530 2.57286 2.57806 2.63360 2.59331 2.93436 2.91843 2.09425 2.80630 2.68494 2.68455 2.08328 2.08814 2.08791 2.69154 2.64614 2.06488 2.66639 2.06814 2.66393 2.67355 2.06870 2.06207 2.06658 2.12251 2.02818 2.09649 2.11710 2.06608 2.03334 2.01126 1.96436 1.95378 2.02428 2.03604 2.07997 1.94951 1.91741 1.87968 1.89898 1.91601 1.90175 2.13543 2.14758 2.00017 2.06049 2.14075 2.08193 1.90608 1.94569 1.91762 1.90770 1.90091 1.88527 2.04168 2.07989 2.16152 2.08364 2.06680 2.13274 2.09695 2.10538 2.08074 2.08049 1.99023 2.21197 2.06952 2.08055 2.13311 2.10872 2.09352 2.08094 2.13330 1.99849 2.15135 2.06202 2.10749 2.11368 -1.20344 1.54058 1.65318 -1.88598 -0.12680 3.01305 -2.97249 0.16735 -0.21879 2.95434 -2.96989 0.20325 1.26374 -2.91048 -0.84140 -1.00552 1.10345 -3.11066 -3.11442 0.01273 3.13482 -0.04271 0.00216 -3.14026 0.03569 -0.02914 3.10220 0.98054 -2.15929 -1.13913 2.00423 3.06434 -0.07549 0.98042 3.09023 -1.10354 3.11958 -1.05379 1.03562 -1.07500 1.03482 3.12423 0.21507 -2.91133 -2.93285 0.22393 3.12968 -0.00751 -0.00580 3.14020 -3.13223 0.02595 0.00295 -3.12205 0.02165 -3.10879 -3.13544 0.01730 -3.13397 0.00382 0.00305 3.14084 0.00201 -3.13640 3.12725 -0.01116 3.13886 -0.00282 0.00109 -3.14059 -0.00402 3.13767 3.13442 -0.00709 -0.00009 -0.00008 0.00005 0.00009 0.00001 0.00000 0.00000 -0.00008 0.00001 0.00000 0.00002 -0.00005 -0.00008 -0.00004 0.00008 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00013 -0.00008 0.00015 0.00002 0.00004 -0.00002 0.00005 0.00005 0.00005 -0.00003 -0.00005 -0.00009 -0.00016 -0.00002 0.00004 -0.00006 -0.00004 -0.00003 -0.00001 -0.00005 0.00003 0.00004 -0.00002 -0.00008 0.00006 0.00003 0.00006 0.00005 0.00005 0.00003 -0.00001 0.00003 0.00003 -0.00020 0.00014 0.00004 0.00007 0.00038 0.00048 0.00010 -0.00031 -0.00027 0.00018 -0.00002 0.00010 0.00002 -0.00013 0.00003 0.00013 -0.00003 -0.00002 0.00002 0.00012 -0.00014 0.00014 -0.00007 -0.00007 -0.00015 0.00006 0.00025 -0.00017 -0.00002 0.00003 -0.00001 -0.00013 0.00014 0.00011 0.00004 -0.00016 0.00005 0.00013 -0.00018 -0.00020 0.00030 -0.00009 0.00003 0.00007 -0.00010 -0.00002 -0.00005 0.00007 -0.00003 -0.00002 0.00006 0.00002 0.00005 -0.00008 -0.00208 0.00062 -0.00216 0.00054 0.00000 0.00056 0.00006 0.00062 0.00189 0.00167 -0.00074 -0.00096 -0.00066 -0.00058 -0.00066 -0.00007 0.00002 -0.00006 -0.00023 -0.00017 -0.00007 0.00019 -0.00004 0.00015 -0.00008 0.00004 -0.00004 0.00090 0.00034 0.00097 0.00040 0.00093 0.00037 -0.00036 -0.00063 -0.00039 -0.00033 -0.00060 -0.00036 -0.00030 -0.00057 -0.00034 -0.00043 -0.00048 -0.00053 -0.00058 -0.00008 -0.00012 0.00003 -0.00002 0.00005 -0.00007 -0.00006 -0.00017 0.00007 0.00017 0.00012 0.00022 0.00007 0.00001 0.00012 0.00007 0.00005 -0.00012 0.00017 -0.00001 -0.00008 0.00003 -0.00002 0.00009 -0.00001 -0.00012 0.00016 0.00005 0.00002 -0.00006 -0.00006 0.00019 0.00002 -0.00019 -0.00006 -0.00012 -0.00002 -0.00003 0.00004 -0.00006 -0.00010 0.00009 0.00010 0.00000 0.00005 0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00015 -0.00011 -0.00016 0.00005 -0.00008 0.00009 -0.00014 0.00020 0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00013 0.00015 -0.00015 -0.00004 -0.00008 -0.00001 0.00007 -0.00006 -0.00008 0.00011 -0.00003 0.00008 -0.00003 -0.00012 -0.00004 0.00007 0.00005 -0.00009 -0.00004 0.00013 0.00003 -0.00005 0.00002 0.00000 0.00006 -0.00006 0.00003 -0.00008 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00011 0.00011 0.00000 0.00001 0.00000 0.00003 0.00021 -0.00161 -0.00144 -0.00067 -0.00043 0.00103 0.00127 0.00039 0.00067 0.00026 0.00053 -0.00103 -0.00114 -0.00107 -0.00112 -0.00123 -0.00116 0.00008 -0.00005 0.00010 -0.00022 -0.00007 -0.00002 0.00028 -0.00017 -0.00006 0.00093 0.00069 0.00088 0.00063 0.00108 0.00084 -0.00026 -0.00028 -0.00032 -0.00028 -0.00030 -0.00034 -0.00047 -0.00049 -0.00053 -0.00133 -0.00118 -0.00133 -0.00119 0.00005 0.00015 0.00005 0.00015 -0.00006 -0.00001 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0.00189 0.00228 0.00234 -0.00049 -0.00042 -0.00169 -0.00172 -0.00172 -0.00119 -0.00121 -0.00122 -0.00014 -0.00023 0.00004 -0.00003 -0.00011 0.00013 0.00020 -0.00013 -0.00011 0.00184 0.00103 0.00184 0.00104 0.00202 0.00121 -0.00061 -0.00090 -0.00071 -0.00061 -0.00090 -0.00071 -0.00077 -0.00106 -0.00086 -0.00175 -0.00166 -0.00186 -0.00177 -0.00003 0.00002 0.00008 0.00013 -0.00001 -0.00008 -0.00012 -0.00019 0.00031 0.00029 0.00022 0.00019 0.00003 0.00001 -0.00002 -0.00004 0.00007 0.00000 0.00015 0.00007 -0.00008 -0.00005 -0.00006 -0.00003 0.00001 -0.00002 0.00009 0.00006 3.45082 2.38153 2.63727 2.65400 1.93279 2.62011 1.93368 2.78483 1.93882 1.94024 2.58532 2.57275 2.57786 2.63352 2.59339 2.93439 2.91842 2.09423 2.80628 2.68492 2.68454 2.08333 2.08815 2.08788 2.69147 2.64618 2.06489 2.66645 2.06815 2.66397 2.67356 2.06869 2.06206 2.06659 2.12216 2.02821 2.09636 2.11721 2.06636 2.03390 2.01122 1.96425 1.95353 2.02446 2.03598 2.08009 1.94952 1.91741 1.87986 1.89895 1.91594 1.90166 2.13544 2.14777 1.99997 2.06055 2.14078 2.08183 1.90600 1.94572 1.91776 1.90750 1.90096 1.88534 2.04158 2.07972 2.16178 2.08378 2.06679 2.13261 2.09699 2.10558 2.08050 2.08032 1.99044 2.21192 2.06954 2.08063 2.13301 2.10871 2.09346 2.08101 2.13327 1.99835 2.15152 2.06204 2.10755 2.11360 -1.20550 1.54140 1.64941 -1.88687 -0.12747 3.01318 -2.97140 0.16925 -0.21651 2.95668 -2.97037 0.20282 1.26204 -2.91219 -0.84313 -1.00671 1.10224 -3.11188 -3.11457 0.01250 3.13486 -0.04274 0.00205 -3.14012 0.03589 -0.02928 3.10210 0.98238 -2.15826 -1.13728 2.00526 3.06636 -0.07429 0.97980 3.08933 -1.10425 3.11897 -1.05469 1.03491 -1.07577 1.03376 3.12337 0.21332 -2.91300 -2.93471 0.22216 3.12966 -0.00748 -0.00572 3.14032 -3.13224 0.02587 0.00284 -3.12224 0.02196 -3.10851 -3.13522 0.01750 -3.13394 0.00384 0.00302 3.14080 0.00209 -3.13640 3.12739 -0.01109 3.13879 -0.00287 0.00103 -3.14062 -0.00400 3.13765 3.13450 -0.00703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000022 0.005172 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.571722e-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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 9 9 11 11 11 12 12 12 13 14 14 15 15 17 18 18 19 20 17 10 4 10 25 16 28 9 29 30 13 16 8 16 19 10 12 21 13 14 15 22 23 24 19 17 26 18 27 20 20 31 32 33 1.8262 1.2604 1.3957 1.4043 1.0228 1.3866 1.0233 1.4737 1.026 1.0267 1.3681 1.3615 1.3642 1.3936 1.3723 1.5528 1.5444 1.1082 1.485 1.4208 1.4206 1.1024 1.105 1.1049 1.4243 1.4003 1.0927 1.411 1.0944 1.4097 1.4148 1.0947 1.0912 1.0936 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 10 3 3 16 9 9 29 13 8 7 5 5 5 10 10 12 2 2 3 13 13 14 9 9 9 22 22 23 6 6 11 11 11 17 11 11 18 4 4 6 1 1 14 15 15 20 8 8 13 17 17 18 3 3 3 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 25 25 16 28 28 29 30 30 16 16 19 10 12 21 12 21 21 3 9 9 14 15 15 22 23 24 23 24 24 11 19 19 17 26 26 18 27 27 6 7 7 14 20 20 20 31 31 13 32 32 18 33 33 121.6109 116.2061 120.1199 121.3008 118.3774 116.5015 115.2366 112.5498 111.9436 115.9826 116.6565 119.1735 111.6989 109.8594 107.6979 108.8035 109.7792 108.9624 122.3511 123.0472 114.6016 118.0576 122.6558 119.2857 109.2101 111.48 109.8717 109.3031 108.9141 108.0179 116.9796 119.1689 123.8459 119.3835 118.4189 122.1971 120.1461 120.6295 119.2176 119.2035 114.0316 126.7365 118.5747 119.2068 122.2181 120.8208 119.9501 119.2289 122.2289 114.5051 123.2632 118.1448 120.7502 121.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 25 25 4 4 25 25 3 3 28 28 29 29 29 30 30 30 16 16 13 13 16 8 8 7 7 5 5 12 12 21 21 5 5 5 10 10 10 21 21 21 14 14 15 15 13 13 15 15 13 13 14 14 6 6 11 11 11 11 26 26 11 11 27 27 1 1 14 14 15 15 31 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 10 10 10 10 16 16 16 16 9 9 9 9 9 9 13 13 16 16 8 16 16 19 19 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 16 28 16 28 2 9 2 9 6 7 6 7 10 12 21 10 12 21 11 19 4 7 19 4 6 13 32 2 3 2 3 2 3 22 23 24 22 23 24 22 23 24 6 19 6 19 17 26 17 26 18 27 18 27 8 32 8 32 1 20 1 20 20 31 20 31 18 33 18 33 17 33 17 -68.9523 88.2687 94.7204 -108.0586 -7.2651 172.6348 -170.3113 9.5887 -12.536 169.2711 -170.162 11.6451 72.4067 -166.7581 -48.2088 -57.6121 63.223 -178.2277 -178.4433 0.7292 179.6122 -2.4474 0.1238 -179.9234 2.045 -1.6699 177.7431 56.181 -123.7182 -65.2672 114.8337 175.5737 -4.3254 56.1737 177.0574 -63.2283 178.7387 -60.3777 59.3366 -61.5928 59.2908 179.0051 12.3229 -166.8072 -168.0398 12.8302 179.3177 -0.4301 -0.3322 179.92 -179.4638 1.4867 0.1693 -178.8803 1.2405 -178.1207 -179.6474 0.9914 -179.5634 0.2191 0.1745 179.957 0.1152 -179.7024 179.1781 -0.6395 179.8436 -0.1616 0.0624 -179.9428 -0.2302 179.7751 179.5888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.6209999999998 AuxInfo=1/0/N:12,18,15,20,14,19,9,11,17,13,10,16,1,5,8,6,3,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.2,20.1/rA:33ClO1NNNN2N2N2CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s7;s5;s2s3s9;;s9;s6s11;s11;s11;s4s6s7;s1s14;s15;s8s13;s17s18;s9;s12;s12;s12;s3;s14;s15;s4;s5;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.514409 0.000000 6.619205 2.320600 0.000000 7.133194 2.745039 1.364471 0.000000 4.818567 3.142624 3.086870 4.286053 0.000000 5.291972 3.752388 2.704893 2.347325 4.183102 0.000000 7.574473 4.617150 3.590217 2.350762 6.126976 2.396787 0.000000 7.468193 5.639531 4.698358 3.584559 6.888125 2.768892 1.349296 0.000000 6.176952 2.419818 2.410548 3.686394 1.460891 4.397448 5.862028 6.853914 0.000000 6.315446 1.229460 1.383729 2.359128 2.392896 3.401350 4.523388 5.581116 1.521899 0.000000 4.004894 5.634133 4.886760 4.707694 5.257537 2.360384 4.138142 3.692155 6.012202 5.354633 0.000000 6.946321 2.840299 3.692273 4.830395 2.442035 5.718401 7.041610 8.077801 1.523599 2.518796 7.289299 0.000000 5.162170 4.940773 4.041092 3.548733 5.238162 1.341670 2.697710 2.362289 5.647485 4.703651 1.440713 6.951096 0.000000 2.704201 5.218862 4.839163 4.976210 4.409585 2.803900 4.976791 4.785428 5.392569 4.973563 1.397734 6.537360 2.461126 0.000000 4.510975 7.024897 6.136145 5.902535 6.479194 3.591360 5.002499 4.260829 7.301190 6.703771 1.397866 8.612631 2.460471 2.416150 0.000000 6.581040 3.564390 2.388040 1.399861 4.777506 1.346384 1.352629 2.318492 4.571454 3.306397 3.576811 5.812941 2.267879 4.126488 4.686399 0.000000 1.721137 6.345219 6.054103 6.320607 5.056542 4.175317 6.341948 6.050773 6.255036 6.082948 2.420994 7.302802 3.739567 1.395029 2.789838 5.509560 0.000000 3.999921 7.897516 7.133224 7.072702 6.935528 4.739909 6.361851 5.644750 7.959234 7.563244 2.420890 9.206921 3.738888 2.789868 1.394688 5.940220 2.416096 0.000000 6.353602 5.766757 4.868518 4.036240 6.504779 2.371272 2.319300 1.345363 6.756214 5.646775 2.460937 8.032124 1.371195 3.673220 2.937325 2.636575 4.842659 4.310987 0.000000 2.702938 7.604462 7.098162 7.251144 6.316394 4.973416 6.933344 6.410301 7.500644 7.296199 2.795398 8.622379 4.236111 2.416089 2.415891 6.283570 1.394888 1.394917 5.098660 0.000000 6.814769 3.246877 2.504614 3.850760 2.099408 4.747040 6.078980 7.117945 1.095563 2.158145 6.426755 2.148540 6.014452 5.937926 7.635269 4.825466 6.793694 8.317965 7.083537 7.944714 0.000000 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3.569816 3.462460 3.661135 4.731741 1.025966 4.070185 6.212627 6.780762 2.124549 2.882688 4.718119 3.395355 4.898453 3.566646 5.978532 4.876191 4.093956 6.293163 6.220604 5.496789 2.392420 3.585554 4.272132 3.746219 3.671481 2.580005 6.896531 5.588109 0.000000 4.716143 2.798709 3.993207 5.007648 1.026719 4.706236 6.450175 7.071289 2.094390 2.734281 5.537761 2.736787 5.527519 4.572434 6.788406 5.250257 5.159129 7.184126 6.664003 6.480272 2.978956 3.042164 3.760810 2.587438 4.349342 3.653773 7.626627 5.665656 1.701187 0.000000 4.969675 8.444163 8.458159 8.224568 8.240789 5.860470 7.358787 6.486869 8.976759 8.494135 3.445761 10.418101 4.720912 3.918982 2.175222 7.023411 3.415705 1.094709 5.128928 2.170833 9.103388 10.887342 11.082925 10.497913 8.580956 5.011481 2.491768 9.070598 7.369621 8.235406 0.000000 6.945888 6.087089 6.033519 5.131137 7.536748 3.416467 3.311832 2.077550 7.579867 6.392110 2.867989 8.846927 2.219069 4.249147 2.826776 3.748035 5.223206 4.180097 1.091200 5.229631 7.854094 9.700162 9.149423 8.819312 6.493469 4.729845 2.193181 5.611152 7.028386 7.463864 4.644688 0.000000 2.933823 8.127328 8.219799 8.407374 7.052992 6.138672 8.221272 7.699642 8.066658 8.019399 3.942878 9.453921 5.426921 3.447725 3.452333 7.478983 2.181648 2.190000 6.359680 1.093584 8.145258 9.690803 10.265230 9.595924 8.216379 4.360412 4.347184 9.367722 6.121847 7.108658 2.514361 6.248264 0.000000 0.3382134 0.2342959 0.1443374 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= 228 228 228 228 229 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 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= 11325 NPrTT= 57749 LenC2= 9823 LenP2D= 31190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.74D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1327.21223028112 -1326.73573650803 0.476493773087 -1327.29705179657 -0.561315288540 -1327.55629437706 -0.259242580496 -1327.56689482361 -0.010600446549 -1327.58267351821 -0.015778694602 -1327.58347957755 -0.000806059340 -1327.58365016798 -0.000170590422 -1327.58366184032 -0.000011672349 -1327.58366527355 -0.000003433223 -1327.58358275109 0.000082522454 -1327.58358234820 0.000000402896 -1327.58358293579 -0.000000587594 -1327.58358310861 -0.000000172816 -1327.58358312790 -0.000000019292 -1327.58358312876 -0.000000000857 -1327.58358312884 -0.000000000083 -1327.58358312885 -0.000000000006 -1327.58358312888 -0.000000000039 -1327.58358313 19 1.323712478120e+03 -6.329084503127e+03 2.070998594713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.43662369e-01 2.66647719e-01 -1.55223252e+00 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 17 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013079425 0.040667866 0.011819252 0.001147252 -0.013089671 0.041920099 -0.007235524 -0.006744711 0.004023270 0.028794427 -0.020316000 -0.002328820 0.012793679 0.009153370 -0.007011088 -0.013189080 0.014184603 -0.003925225 -0.014355763 -0.028397274 0.001845620 -0.003511307 -0.023856045 0.003780252 -0.009779524 0.004117403 0.005159967 -0.014900043 0.018105266 -0.033860881 0.010347610 0.005645307 0.000092836 -0.006676114 -0.000075681 -0.000744549 -0.001433645 0.030174352 -0.005170878 -0.010453938 0.011552129 0.004182908 0.013987194 -0.006454964 -0.004192782 -0.026374586 0.013449208 -0.001127335 0.007568040 -0.030635585 -0.008228279 0.005107426 -0.002435793 -0.002180025 0.015822209 -0.028309189 0.006420142 0.013371904 0.010609264 -0.001888606 -0.000602772 0.000536576 -0.008188236 0.001292635 0.004037090 -0.004168000 -0.005191149 -0.003166314 0.001054285 0.003135768 -0.001127559 0.004580944 -0.001171740 0.008682800 -0.006867266 -0.004584352 -0.003237674 0.000534529 -0.001804289 -0.006334069 -0.000986006 -0.002960741 -0.010001449 0.004340986 0.010648799 -0.000181268 -0.009004754 -0.000042601 0.007691029 0.010211614 0.005310453 -0.000053396 -0.001878705 0.005913884 0.000257281 0.001226352 0.002105315 0.005553095 0.000558381 0.041920099 0.012454956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1327.61234679984 -1327.61240819081 -0.000061390964 -1327.61240786343 0.000000327375 -1327.61241160729 -0.000003743857 -1327.61241002248 0.000001584805 -1327.61241210049 -0.000002078002 -1327.61241208231 0.000000018175 -1327.61241211018 -0.000000027874 -1327.61241211188 -0.000000001701 -1327.61241211215 -0.000000000261 -1327.61241211220 -0.000000000058 -1327.61241211217 0.000000000039 -1327.61241211 12 1.322303903796e+03 -6.297380416614e+03 2.056151659090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V -100.717801 -18.750096 -14.076993 -14.076623 -14.060194 -14.047446 -14.033798 -13.985389 -10.025783 -10.011381 -9.991340 -9.987047 -9.956539 -9.954890 -9.952679 -9.943076 -9.940183 -9.939508 -9.937162 -9.891851 -9.196733 -7.022473 -7.008735 -7.008505 -0.990217 -0.968123 -0.930269 -0.878940 -0.830296 -0.820067 -0.809688 -0.780862 -0.748719 -0.720189 -0.693168 -0.680022 -0.649647 -0.634265 -0.592225 -0.579518 -0.566200 -0.550440 -0.531060 -0.518436 -0.492283 -0.487472 -0.471713 -0.452116 -0.444074 -0.439148 -0.434920 -0.422368 -0.406884 -0.406327 -0.403653 -0.375330 -0.374343 -0.367501 -0.350522 -0.341416 -0.338434 -0.333018 -0.330121 -0.324193 -0.319203 -0.300205 -0.287677 -0.283930 -0.273874 -0.253820 -0.248924 -0.242975 -0.231938 -0.225276 -0.197684 -0.187156 -0.124582 -0.084761 -0.065072 -0.043045 -0.041406 -0.030056 0.029631 0.036288 0.048872 0.065478 0.081244 0.086197 0.092562 0.102588 0.107486 0.111503 0.117207 0.120548 0.128223 0.138439 0.152799 0.155317 0.162102 0.167388 0.173282 0.180697 0.189523 0.200064 0.208657 0.213331 0.220210 0.225066 0.237058 0.244017 0.252748 0.253103 0.259268 0.269748 0.274241 0.277731 0.287686 0.299516 0.306062 0.309248 0.315386 0.317836 0.325939 0.329906 0.339300 0.347662 0.354528 0.359226 0.368325 0.372620 0.375874 0.380242 0.385239 0.391065 0.395222 0.402635 0.409805 0.418133 0.423650 0.443948 0.448238 0.455823 0.466374 0.471459 0.473756 0.484019 0.490518 0.498788 0.505442 0.525510 0.532804 0.541633 0.556813 0.561510 0.576538 0.593486 0.598083 0.604107 0.615835 0.623971 0.640771 0.643740 0.659329 0.670654 0.679031 0.682265 0.698001 0.700964 0.724942 0.743570 0.765308 0.779381 0.797863 0.804932 0.825001 0.833634 0.852366 0.867835 0.888465 0.903568 0.916455 0.920413 0.929329 0.932989 0.961665 0.969628 0.979873 0.995573 1.017056 1.025321 1.091929 1.101825 1.111349 1.119169 1.129110 1.146428 1.162826 1.182719 1.192456 1.250097 1.293030 1.297374 1.330200 1.355977 1.411453 1.423289 1.433673 1.458103 1.516555 1.725350 5.861132 5.896065 5.898214 8.801014 22.248939 22.404612 22.415754 22.464643 22.514333 22.570571 22.574601 22.603791 22.630802 22.670245 22.677912 22.757797 31.390778 31.436310 31.457689 31.480680 31.512147 31.537564 41.554182 217.703206 137.016892 29.117307 22.046807 22.046812 22.047312 22.046407 22.044766 22.049395 15.955732 15.957077 15.954437 15.955966 15.952961 15.959662 15.953620 15.954941 15.955504 15.954652 15.952766 15.956494 21.398212 20.479239 20.497694 20.497568 1.996741 2.142685 2.375726 2.096997 1.830453 1.861456 1.952029 2.265005 2.015444 1.732597 2.003331 1.595357 1.802635 1.766255 1.668086 1.581450 1.646836 1.544134 1.585546 1.713195 1.463731 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97470 1.01024 1.08857 0.93095 1.80050 1.78482 1.80210 0.22748 0.22870 0.22789 0.89454 0.69516 0.90932 0.92134 0.61989 0.97207 1.13253 0.85916 0.97617 0.84893 1.04197 1.27915 1.05560 0.38186 0.43080 0.23024 1.15919 0.83115 0.82575 0.72332 1.19917 0.89058 0.99513 0.47007 0.11865 0.16466 1.15909 0.83123 0.82109 0.72061 0.96538 0.91117 1.22897 0.15108 0.10340 0.42185 1.15933 0.83116 0.83639 0.76646 0.97222 1.12848 0.97142 0.21884 0.47939 0.18649 1.15970 0.83031 0.88362 0.75027 0.93523 1.10041 0.90591 -0.03891 0.27560 0.29196 1.16004 0.82996 0.91266 0.80240 0.95986 1.00897 0.86283 0.12081 0.19058 0.24952 1.16012 0.82990 0.92159 0.80870 0.85804 1.13368 0.81335 -0.03190 0.28314 0.26021 1.17437 0.81415 0.73165 0.58522 0.85233 0.81886 0.91697 0.06809 0.06965 0.19884 1.17465 0.81401 0.79939 0.24838 0.72351 0.88871 0.83988 0.14647 0.07896 0.01998 1.17436 0.81382 0.75617 0.46136 0.91660 0.90174 0.78647 -0.21331 -0.16627 0.21498 1.17425 0.81431 0.72792 0.68030 0.85585 0.92720 0.92429 0.12483 0.22672 0.21389 1.17442 0.81390 0.77455 0.38614 0.87403 0.92384 0.76341 -0.09367 0.01738 0.17991 1.17435 0.81389 0.75291 0.55508 0.96485 0.89911 0.75731 0.16647 0.00293 0.20738 1.17437 0.81402 0.75191 0.56380 0.91285 0.94221 0.75913 0.04766 0.16885 0.23671 1.17442 0.81423 0.79315 0.23801 0.86562 0.87915 0.79307 0.03237 0.18826 0.18135 1.17450 0.81392 0.74748 0.66869 0.93297 0.78022 0.82111 -0.04578 -0.03871 0.24802 1.17441 0.81413 0.75667 0.52409 0.94648 0.90358 0.75511 0.14986 -0.04463 0.23491 1.17433 0.81411 0.76337 0.49237 0.92614 0.87249 0.81531 0.14352 0.15392 0.22641 1.17440 0.81408 0.75656 0.53197 0.90915 0.93746 0.76140 0.02065 0.10734 0.21966 0.51839 0.27042 0.50818 0.24665 0.50954 0.28124 0.50729 0.25692 0.49183 0.18728 0.50656 0.20615 0.51549 0.24995 0.48404 0.16761 0.50148 0.21930 0.49665 0.21394 0.51410 0.24635 0.51379 0.23663 0.51057 0.22631 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 Cl O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.056102 -0.236412 -0.377667 -0.313883 -0.550167 -0.094089 -0.097618 -0.036836 -0.230156 0.266055 0.354084 -0.669567 0.186089 -0.294279 -0.371507 0.040370 -0.102403 -0.214611 -0.381951 -0.232679 0.211186 0.245170 0.209216 0.235789 0.320891 0.287291 0.234558 0.348350 0.279222 0.289405 0.239551 0.249580 0.263118 0.00000 7.64480857e-01 5.56880750e-01 -1.17440727e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9431 1.4154 -2.9850 3.8327 -96.5601 -146.0853 -125.7842 -0.3646 10.7248 4.2172 26.2498 -23.2755 -2.9744 -0.3646 10.7248 4.2172 42.2222 -44.7736 44.0319 8.2654 -41.6888 -5.9743 -19.4872 -26.6355 15.0192 -7.6320 -4763.8147 -4341.8573 -340.0906 -23.9704 181.2518 -57.0697 213.8185 140.9081 144.8036 -1448.3738 -1007.3179 -682.5531 42.9050 30.5505 -65.8717 0 -1327.6124121 4.105E-9 4.506E-5 19.5160987,-17.3047353,-2.2113634,-0.2710509,7.9736197,3.1353535 C01 [X(C12H13Cl1N6O1)] 0.7644809 0.5568808 -1.1744073 @ 0.000031456 -0.000088227 0.000020464 -0.000023786 0.000002773 -0.000080547 -0.000063079 -0.000001280 -0.000128933 0.000006904 -0.000055720 0.000054108 -0.000058647 -0.000041108 -0.000041388 -0.000066503 -0.000053193 0.000025960 0.000064137 0.000009564 0.000005831 -0.000130345 -0.000034596 -0.000041599 0.000078580 0.000084662 -0.000005879 0.000048270 0.000030292 0.000187205 -0.000039085 0.000018970 -0.000021790 -0.000006312 -0.000034809 0.000049351 0.000064410 -0.000020368 0.000006851 0.000038745 -0.000056950 -0.000001844 -0.000034625 -0.000019375 0.000013717 0.000042349 0.000016615 -0.000004840 -0.000062042 0.000162052 -0.000020884 0.000028759 0.000019837 -0.000003623 0.000044874 0.000087734 -0.000027295 0.000000766 -0.000035150 0.000007204 -0.000016755 -0.000000889 0.000003805 -0.000009952 0.000011591 -0.000007143 -0.000006974 0.000009253 -0.000009629 0.000002792 0.000003159 -0.000004499 0.000041478 0.000007152 -0.000006418 -0.000003763 0.000008627 0.000001798 0.000018140 0.000001288 0.000004806 -0.000009202 0.000008978 -0.000002203 0.000015594 -0.000015202 0.000016797 0.000001117 0.000001158 0.000000573 -0.000000272 -0.000008239 0.000002126 -0.000009074 -0.000018231 0.000005062 0.000012044 -0.000000368 0.000002857 279.6209999999998 AuxInfo=1/0/N:12,18,15,20,14,19,9,11,17,13,10,16,1,5,8,6,3,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.2,20.1/rA:33ClO1NNNN2N2N2CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s7;s5;s2s3s9;;s9;s6s11;s11;s11;s4s6s7;s1s14;s15;s8s13;s17s18;s9;s12;s12;s12;s3;s14;s15;s4;s5;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000051094 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H13ClN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.6209999999998 0 1 AuxInfo=1/0/N:12,18,15,20,14,19,9,11,17,13,10,16,1,5,8,6,3,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.2,20.1/rA:33ClO1NNNN2N2N2CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s7;s5;s2s3s9;;s9;s6s11;s11;s11;s4s6s7;s1s14;s15;s8s13;s17s18;s9;s12;s12;s12;s3;s14;s15;s4;s5;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18818.inp" -scrdir="/scratch/" chk=000051094-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 000051094 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 35 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000246 0.000055 0.103736 0.026295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.386920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.3124600268 234 544 234 76 76 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 0 279.6209999999998 AuxInfo=1/0/N:12,18,15,20,14,19,9,11,17,13,10,16,1,5,8,6,3,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.2,20.1/rA:33ClO1NNNN2N2N2CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s7;s5;s2s3s9;;s9;s6s11;s11;s11;s4s6s7;s1s14;s15;s8s13;s17s18;s9;s12;s12;s12;s3;s14;s15;s4;s5;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.380843 0.000000 6.476972 2.335495 0.000000 7.107491 2.816547 1.395662 0.000000 4.505006 3.022726 3.555367 4.726010 0.000000 5.304193 3.404628 2.788114 2.370335 4.506958 0.000000 7.727177 4.181315 3.633617 2.332112 6.384051 2.462876 0.000000 7.695056 5.057283 4.761475 3.575641 7.081466 2.823267 1.364249 0.000000 5.664754 2.476724 2.489706 3.804642 1.473710 4.310823 5.803137 6.735162 0.000000 6.053752 1.260351 1.404255 2.444242 2.505025 3.234515 4.346494 5.336387 1.552797 0.000000 4.111176 5.181045 5.045700 4.803294 5.463970 2.433184 4.281914 3.825220 5.869498 5.165004 0.000000 6.953200 3.075232 3.504216 4.748145 2.470472 5.666901 6.812615 7.842921 1.544368 2.518368 7.315990 0.000000 5.266167 4.429575 4.149766 3.593055 5.452996 1.368084 2.797168 2.448813 5.503228 4.474432 1.485032 6.871573 0.000000 2.782448 4.888368 4.815527 4.976633 4.425015 2.786866 5.089790 4.932269 5.067301 4.716463 1.420807 6.535449 2.491761 0.000000 4.629002 6.517968 6.438138 6.090784 6.766299 3.744306 5.203713 4.424224 7.265023 6.573997 1.420604 8.706921 2.549534 2.451831 0.000000 6.607326 3.234242 2.425134 1.386583 5.079887 1.361499 1.393639 2.347206 4.518120 3.154432 3.667156 5.654351 2.314600 4.141612 4.857506 0.000000 1.826202 6.033640 6.060434 6.340232 5.031118 4.183922 6.465360 6.206795 5.935497 5.849975 2.435529 7.361034 3.778829 1.400277 2.802840 5.540893 0.000000 4.109040 7.412329 7.411808 7.249864 7.163436 4.880457 6.568439 5.831001 7.883468 7.423212 2.454045 9.329924 3.832876 2.824291 1.410995 6.101815 2.422880 0.000000 6.588866 5.142932 4.954875 4.043598 6.678742 2.408257 2.360012 1.372321 6.601850 5.375872 2.567110 7.859734 1.424302 3.813397 3.056465 2.658859 4.990037 4.461576 0.000000 2.799042 7.219987 7.268182 7.375620 6.418588 5.077072 7.128584 6.615950 7.317734 7.129213 2.849333 8.742136 4.333582 2.460244 2.457250 6.407420 1.409689 1.414780 5.284399 0.000000 5.700155 3.352516 2.524787 3.911117 2.095941 4.463315 6.034149 6.998000 1.108227 2.191805 6.035125 2.173832 5.703249 5.201361 7.421682 4.699599 6.030903 8.012142 6.855129 7.417241 0.000000 7.008402 4.084079 4.403217 5.717969 2.682469 6.477691 7.810448 8.807703 2.172740 3.478614 7.942727 1.102423 7.652983 7.013181 9.307795 6.595114 7.675849 9.801373 8.732694 9.075654 2.506866 0.000000 7.836773 3.404205 3.430184 4.596626 3.438874 5.947550 6.772088 7.925082 2.203603 2.779180 7.849171 1.104996 7.232871 7.194509 9.263412 5.703365 8.127397 9.993819 8.115250 9.498949 2.527260 1.800479 0.000000 7.199367 2.819952 3.958427 5.027729 2.750013 5.869301 6.875086 7.844904 2.183081 2.746086 7.439510 1.104876 6.978587 6.718747 8.795432 5.823025 7.544232 9.429647 7.878688 8.881829 3.091049 1.796035 1.788027 0.000000 6.375142 3.239028 1.022770 2.062680 3.690916 3.167222 4.240251 5.322612 2.624222 2.111735 5.268613 3.714908 4.515717 4.924962 6.641893 3.002951 6.080944 7.533340 5.427444 7.309230 2.208819 4.435236 3.603527 4.401638 0.000000 2.935609 4.009143 3.883272 4.257729 3.410363 2.392324 4.825674 4.962856 3.980338 3.706912 2.165728 5.462361 2.662383 1.092688 3.433272 3.673760 2.187528 3.916791 4.070152 3.458035 4.119405 5.947477 6.114517 5.698574 3.984457 0.000000 5.723258 7.027779 6.911088 6.352858 7.630883 4.129188 5.077669 4.073587 8.007368 7.157385 2.190907 9.423543 2.796718 3.449932 1.094412 5.025709 3.897061 2.167069 2.764319 3.440729 8.175432 10.099341 9.904341 9.482903 7.165122 4.343401 0.000000 8.099939 3.186495 2.086283 1.023300 5.453689 3.268524 2.446874 3.803361 4.399555 3.004981 5.677029 5.076496 4.368169 5.942502 6.910117 2.058163 7.318163 8.126817 4.558741 8.323248 4.558478 6.100822 4.743310 5.277877 2.758786 5.243771 7.070605 0.000000 3.569816 3.462459 3.661135 4.731741 1.025966 4.070185 6.212626 6.780761 2.124550 2.882687 4.718118 3.395355 4.898452 3.566645 5.978532 4.876190 4.093955 6.293163 6.220604 5.496788 2.392420 3.585554 4.272132 3.746219 3.671481 2.580004 6.896531 5.588108 0.000000 4.716143 2.798709 3.993207 5.007648 1.026719 4.706236 6.450175 7.071289 2.094389 2.734280 5.537761 2.736787 5.527519 4.572434 6.788407 5.250256 5.159129 7.184127 6.664003 6.480272 2.978956 3.042163 3.760809 2.587437 4.349341 3.653772 7.626627 5.665655 1.701187 0.000000 4.969675 8.444163 8.458158 8.224567 8.240788 5.860469 7.358786 6.486869 8.976758 8.494134 3.445760 10.418101 4.720911 3.918981 2.175222 7.023411 3.415706 1.094708 5.128927 2.170833 9.103388 10.887342 11.082924 10.497912 8.580956 5.011481 2.491768 9.070597 7.369621 8.235406 0.000000 6.945888 6.087089 6.033519 5.131136 7.536748 3.416467 3.311832 2.077550 7.579867 6.392110 2.867989 8.846928 2.219068 4.249146 2.826775 3.748036 5.223205 4.180097 1.091200 5.229631 7.854094 9.700162 9.149423 8.819312 6.493469 4.729846 2.193181 5.611151 7.028385 7.463864 4.644687 0.000000 2.933823 8.127328 8.219799 8.407374 7.052992 6.138671 8.221272 7.699642 8.066658 8.019399 3.942878 9.453921 5.426921 3.447724 3.452333 7.478983 2.181649 2.190001 6.359680 1.093584 8.145258 9.690803 10.265230 9.595924 8.216379 4.360412 4.347184 9.367721 6.121847 7.108659 2.514361 6.248263 0.000000 C12H13ClN6O 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 0 279.6209999999998 AuxInfo=1/0/N:12,18,15,20,14,19,9,11,17,13,10,16,1,5,8,6,3,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,18.2,20.1/rA:33ClO1NNNN2N2N2CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;;;;s7;s5;s2s3s9;;s9;s6s11;s11;s11;s4s6s7;s1s14;s15;s8s13;s17s18;s9;s12;s12;s12;s3;s14;s15;s4;s5;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3382134 0.2342960 0.1443374 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= 11325 NPrTT= 57749 LenC2= 9823 LenP2D= 31190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.74D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 229 229 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1327.26536626367 -1326.74056061361 0.524805650062 -1327.35632277998 -0.615762166376 -1327.58251266376 -0.226189883773 -1327.59526609858 -0.012753434825 -1327.61076104995 -0.015494951373 -1327.61210992911 -0.001348879161 -1327.61238754665 -0.000277617533 -1327.61241959504 -0.000032048388 -1327.61242847445 -0.000008879415 -1327.61237833788 0.000050136567 -1327.61236933679 0.000009001092 -1327.61237950999 -0.000010173201 -1327.61237976514 -0.000000255145 -1327.61237983961 -0.000000074468 -1327.61237985755 -0.000000017940 -1327.61237985833 -0.000000000784 -1327.61237985840 -0.000000000074 -1327.61237985842 -0.000000000014 -1327.61237985840 0.000000000022 -1327.61237986 20 1.322303926486e+03 -6.297380128771e+03 2.056151362400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500034. 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= 27495 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= 1.20D-14 1.00D-09 XBig12= 5.78D+02 1.13D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.75D+02 2.34D+00. 99 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.73D-01 1.85D-01. 99 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.52D-03 3.23D-03. 81 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.56D-07 5.33D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.42D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.28D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.395 11.430 235.317 -13.003 8.566 102.163 457.842 43.067 467.732 -41.019 33.206 197.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2585.700S 2017-05-16T06:39:47.000+02:00 -100.71783 -18.75010 -14.07699 -14.07664 -14.06019 -14.04744 -14.03377 -13.98539 -10.02578 -10.01138 -9.99133 -9.98705 -9.95653 -9.95489 -9.95268 -9.94308 -9.94018 -9.93951 -9.93717 -9.89185 -9.19676 -7.02250 -7.00876 -7.00853 -0.99022 -0.96812 -0.93027 -0.87893 -0.83030 -0.82007 -0.80969 -0.78087 -0.74872 -0.72019 -0.69317 -0.68002 -0.64965 -0.63426 -0.59223 -0.57952 -0.56620 -0.55044 -0.53106 -0.51844 -0.49228 -0.48747 -0.47171 -0.45211 -0.44408 -0.43915 -0.43492 -0.42236 -0.40689 -0.40633 -0.40366 -0.37533 -0.37434 -0.36750 -0.35052 -0.34142 -0.33843 -0.33302 -0.33012 -0.32419 -0.31920 -0.30021 -0.28767 -0.28393 -0.27386 -0.25382 -0.24893 -0.24298 -0.23194 -0.22528 -0.19768 -0.18716 -0.12458 -0.08476 -0.06507 -0.04304 -0.04141 -0.03006 0.02964 0.03629 0.04887 0.06548 0.08124 0.08620 0.09256 0.10259 0.10749 0.11153 0.11722 0.12056 0.12823 0.13846 0.15280 0.15532 0.16210 0.16740 0.17329 0.18070 0.18953 0.20007 0.20865 0.21334 0.22022 0.22505 0.23706 0.24401 0.25276 0.25311 0.25929 0.26977 0.27423 0.27776 0.28773 0.29950 0.30607 0.30928 0.31540 0.31786 0.32594 0.32993 0.33930 0.34766 0.35452 0.35923 0.36832 0.37260 0.37588 0.38021 0.38525 0.39106 0.39523 0.40264 0.40980 0.41815 0.42368 0.44395 0.44823 0.45583 0.46637 0.47145 0.47376 0.48403 0.49052 0.49878 0.50544 0.52551 0.53282 0.54164 0.55681 0.56152 0.57652 0.59349 0.59808 0.60409 0.61582 0.62396 0.64075 0.64375 0.65928 0.67065 0.67901 0.68227 0.69802 0.70094 0.72496 0.74358 0.76527 0.77932 0.79788 0.80492 0.82502 0.83365 0.85237 0.86786 0.88849 0.90356 0.91645 0.92042 0.92932 0.93300 0.96167 0.96963 0.97987 0.99555 1.01704 1.02530 1.09193 1.10183 1.11133 1.11917 1.12910 1.14641 1.16284 1.18270 1.19245 1.25010 1.29303 1.29739 1.33018 1.35597 1.41146 1.42330 1.43367 1.45813 1.51660 1.72541 5.86113 5.89601 5.89823 8.80098 22.24894 22.40461 22.41576 22.46465 22.51433 22.57058 22.57460 22.60379 22.63081 22.67024 22.67791 22.75779 31.39078 31.43630 31.45769 31.48068 31.51216 31.53758 41.55418 217.70318 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 Cl O N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.056105 -0.236432 -0.377683 -0.313881 -0.550193 -0.094063 -0.097660 -0.036876 -0.230103 0.266025 0.353902 -0.669491 0.186174 -0.294002 -0.371454 0.040357 -0.102473 -0.214552 -0.381950 -0.232623 0.211152 0.245163 0.209206 0.235766 0.320908 0.287154 0.234536 0.348362 0.279214 0.289412 0.239528 0.249588 0.263094 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 19 20 Cl O N N N N N N C C C C C C C C C C C C -0.056105 -0.236432 -0.056775 0.034481 0.018432 -0.094063 -0.097660 -0.036876 -0.018951 0.266025 0.353902 0.020644 0.186174 -0.006848 -0.136919 0.040357 -0.102473 0.024976 -0.132362 0.030472 0.00000 -8.94303628e-01 -5.04793797e-01 -1.10431767e+00 2.44394907e+02 1.14299547e+01 2.35316755e+02 -1.30032008e+01 8.56563607e+00 1.02162642e+02 -8.1086 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