Gaussian 09 GINC-KIMIK2022 CBGUSER 000290147 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,4,7,15,12,6,13,10,3,9,11,14,8,5,1,2/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30O1OCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s5;s1s6s10;s8;s9;s2s13;s12s14;s2;s3;s4;s4;s6;s6;s7;s7;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14344.inp" -scrdir="/scratch/" chk=000290147.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 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 15.9949146 15.9949146 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 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 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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 15 16 16 16 11 14 16 4 5 6 17 7 18 19 8 10 11 20 21 9 22 23 9 12 13 11 24 15 25 14 26 15 27 28 29 30 1.2056 1.3723 1.4496 1.5313 1.5306 1.5412 1.117 1.5353 1.1087 1.1059 1.4543 1.3488 1.5345 1.1021 1.1036 1.5062 1.1108 1.1132 1.4209 1.4044 1.3941 1.4828 1.075 1.3943 1.0928 1.4092 1.0879 1.4024 1.084 1.0937 1.0938 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 14 4 4 4 5 5 6 3 3 3 7 7 18 3 3 8 3 3 3 11 11 20 4 4 4 9 9 22 5 5 9 7 7 8 5 5 11 1 1 6 8 8 15 9 9 14 2 2 13 12 12 14 2 2 2 28 28 29 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 6 17 6 17 17 7 18 19 18 19 19 8 10 10 11 20 21 20 21 21 9 22 23 22 23 23 9 12 12 8 13 13 11 24 24 6 10 10 15 25 25 14 26 26 13 15 15 14 27 27 28 29 30 29 30 30 118.1078 108.9356 115.3432 109.4956 104.3495 108.8535 109.6067 109.9967 110.1188 110.5161 109.9228 110.1677 106.0503 117.8136 111.8914 130.2408 104.9996 112.7043 112.8913 110.8407 109.8429 105.6447 114.2941 109.1455 109.6868 109.9782 108.0612 105.2854 119.3609 121.0178 119.6087 121.7219 118.5745 119.6913 110.5075 128.9123 120.554 124.6914 127.7857 107.5201 121.3608 119.3697 119.2687 119.2749 121.7955 118.9296 112.5801 125.5036 121.9162 118.1467 120.113 121.7402 110.3072 110.3019 101.7011 112.052 111.0152 111.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 16 16 14 14 14 5 5 5 6 6 6 17 17 17 4 4 6 6 17 17 4 4 4 5 5 5 17 17 17 3 3 3 18 18 18 19 19 19 3 3 10 10 3 3 8 8 3 3 20 20 21 21 4 4 22 22 23 23 5 5 12 12 5 5 9 9 7 7 8 8 5 5 24 24 8 8 25 25 9 9 26 26 2 2 13 13 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 15 13 15 28 29 30 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 11 20 21 11 20 21 11 20 21 9 22 23 9 22 23 9 22 23 9 12 9 12 11 24 11 24 1 10 1 10 1 10 8 13 8 13 8 13 7 13 7 13 15 25 15 25 14 26 14 26 1 6 1 6 14 27 14 27 2 15 2 15 12 27 12 27 179.6909 -0.4099 62.3109 -62.0045 -179.8405 59.3235 -61.9743 -178.8122 176.2214 54.9237 -61.9143 -59.6153 179.087 62.249 -46.6065 130.9885 -170.3079 7.2871 72.7327 -109.6723 -127.86 111.3852 -8.2171 -8.402 -129.1569 111.2408 108.0349 -12.7199 -132.3222 -46.0253 -169.6339 75.4935 75.3897 -48.2189 -163.0916 -168.0966 68.2948 -46.5778 18.0505 -163.2504 -159.0256 19.6735 -2.8667 179.0161 174.3463 -3.7709 -173.4275 7.1414 -51.4516 129.1173 64.9166 -114.5145 17.4939 -163.7867 140.6535 -40.6272 -104.9155 73.8038 -2.7062 178.5884 178.5761 -0.1293 -178.885 1.4336 -0.1891 -179.8705 -178.5341 1.5138 0.212 -179.7401 177.7411 -2.8507 -3.96 175.4481 0.409 -179.714 -179.9092 -0.0323 179.9198 0.0164 -0.1267 179.9699 179.7849 -0.09 -0.3247 179.8004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7041 LenP2D= 23801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.93D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00547 0.00884 0.01036 0.01145 0.01380 0.01510 0.01757 0.01925 0.02019 0.02046 0.02058 0.02074 0.02097 0.02109 0.02119 0.02566 0.03118 0.03367 0.04021 0.04251 0.04438 0.05180 0.05608 0.05796 0.06545 0.07726 0.07961 0.08376 0.09501 0.09552 0.09980 0.10612 0.11377 0.14741 0.15403 0.15985 0.15998 0.16002 0.16047 0.16087 0.16637 0.17801 0.20670 0.22352 0.23081 0.23670 0.24213 0.24562 0.24852 0.25790 0.26776 0.27405 0.27962 0.28106 0.28458 0.30013 0.31026 0.31833 0.32097 0.32270 0.32510 0.32761 0.33049 0.33292 0.33468 0.33899 0.34383 0.34472 0.34562 0.35098 0.35706 0.36628 0.36889 0.38827 0.39877 0.41311 0.43908 0.45029 0.45545 0.47314 0.52331 0.53204 0.82185 RFO step: Lambda=-5.46249773D-08. 1 2 0.00030820 0.00000008 0.00000062 0.00000062 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.38953 2.64291 2.77271 2.91906 2.89578 2.92452 2.10092 2.92276 2.09362 2.09016 2.76824 2.60427 2.92499 2.08474 2.09293 2.88800 2.08982 2.09925 2.71537 2.68676 2.65874 2.78852 2.06459 2.65522 2.07015 2.67628 2.06982 2.68456 2.06655 2.09159 2.09156 2.07772 2.05631 1.91720 2.05491 1.87362 1.82130 1.88227 1.90846 1.90590 1.90978 1.92840 1.92598 1.91888 1.87483 2.07829 1.94069 2.26361 1.83286 1.99245 1.94471 1.93083 1.89176 1.86984 1.97880 1.93082 1.89312 1.91110 1.89322 1.85197 2.08373 2.12773 2.07159 2.11460 2.08649 2.08209 1.93214 2.22338 2.12664 2.19002 2.21962 1.87302 2.12892 2.07850 2.07567 2.11388 2.10793 2.06137 2.01311 2.17332 2.09675 2.07307 2.09194 2.11818 1.94094 1.94107 1.83316 1.91577 1.91561 1.91573 3.13345 -0.00441 1.07358 -1.06734 -3.13857 1.03463 -1.07514 -3.13593 3.11473 1.00496 -1.05583 -1.00756 -3.11733 1.10506 -0.71503 2.39272 -2.93324 0.17452 1.32174 -1.85369 -2.33479 1.83064 -0.29036 -0.20479 -2.32255 1.83964 1.80509 -0.31267 -2.43366 -0.87990 -3.03455 1.22412 1.21996 -0.93470 -2.95921 -2.99831 1.13022 -0.89429 0.19822 -2.96068 -2.90236 0.22193 -0.06624 3.12368 3.03691 -0.05635 -2.99900 0.17510 -0.84135 2.33274 1.20393 -1.90516 0.37710 -2.76331 2.54252 -0.59788 -1.72686 1.41592 -0.01896 3.12145 3.13938 -0.00340 -3.13055 0.02593 -0.00615 -3.13285 -3.13207 0.01312 0.01069 -3.12731 3.10290 -0.07191 -0.08389 3.02448 0.00832 -3.13249 3.13504 -0.00577 3.13658 -0.00857 -0.00851 3.12952 3.13672 -0.00567 -0.00097 3.13983 0.00006 0.00004 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00007 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00005 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00001 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 0.00006 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00007 0.00009 0.00005 -0.00001 -0.00001 -0.00009 -0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00005 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0.00015 -0.00007 0.00007 -0.00005 0.00007 0.00002 0.00014 0.00003 -0.00012 -0.00010 -0.00025 2.38956 2.64298 2.77275 2.91894 2.89583 2.92444 2.10092 2.92282 2.09364 2.09015 2.76833 2.60422 2.92517 2.08474 2.09296 2.88804 2.08979 2.09925 2.71542 2.68677 2.65871 2.78877 2.06465 2.65524 2.07015 2.67625 2.06989 2.68467 2.06657 2.09164 2.09161 2.07769 2.05628 1.91729 2.05487 1.87372 1.82133 1.88214 1.90841 1.90596 1.90979 1.92840 1.92598 1.91874 1.87489 2.07829 1.94069 2.26360 1.83282 1.99257 1.94460 1.93086 1.89155 1.87002 1.97876 1.93075 1.89318 1.91105 1.89325 1.85206 2.08375 2.12773 2.07158 2.11460 2.08654 2.08205 1.93211 2.22356 2.12649 2.19023 2.21949 1.87295 2.12892 2.07850 2.07566 2.11402 2.10787 2.06129 2.01310 2.17345 2.09663 2.07311 2.09186 2.11822 1.94098 1.94115 1.83311 1.91570 1.91562 1.91573 3.13363 -0.00436 1.07345 -1.06746 -3.13871 1.03451 -1.07530 -3.13618 3.11469 1.00488 -1.05600 -1.00762 -3.11744 1.10487 -0.71471 2.39318 -2.93293 0.17495 1.32215 -1.85315 -2.33531 1.83003 -0.29120 -0.20520 -2.32304 1.83891 1.80452 -0.31332 -2.43456 -0.87996 -3.03447 1.22410 1.21995 -0.93456 -2.95918 -2.99833 1.13035 -0.89426 0.19793 -2.96082 -2.90282 0.22162 -0.06651 3.12346 3.03680 -0.05642 -2.99870 0.17536 -0.84091 2.33315 1.20449 -1.90464 0.37719 -2.76315 2.54247 -0.59788 -1.72683 1.41601 -0.01892 3.12143 3.13927 -0.00356 -3.13058 0.02598 -0.00602 -3.13265 -3.13206 0.01305 0.01075 -3.12732 3.10285 -0.07191 -0.08398 3.02444 0.00832 -3.13234 3.13497 -0.00569 3.13653 -0.00850 -0.00849 3.12966 3.13675 -0.00579 -0.00108 3.13957 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.001600 0.000308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.601987e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 15 16 16 16 11 14 16 4 5 6 17 7 18 19 8 10 11 20 21 9 22 23 9 12 13 11 24 15 25 14 26 15 27 28 29 30 1.2645 1.3986 1.4673 1.5447 1.5324 1.5476 1.1118 1.5467 1.1079 1.1061 1.4649 1.3781 1.5478 1.1032 1.1075 1.5283 1.1059 1.1109 1.4369 1.4218 1.4069 1.4756 1.0925 1.4051 1.0955 1.4162 1.0953 1.4206 1.0936 1.1068 1.1068 1.0995 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 14 4 4 4 5 5 6 3 3 3 7 7 18 3 3 8 3 3 3 11 11 20 4 4 4 9 9 22 5 5 9 7 7 8 5 5 11 1 1 6 8 8 15 9 9 14 2 2 13 12 12 14 2 2 2 28 28 29 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 5 6 17 6 17 17 7 18 19 18 19 19 8 10 10 11 20 21 20 21 21 9 22 23 22 23 23 9 12 12 8 13 13 11 24 24 6 10 10 15 25 25 14 26 26 13 15 15 14 27 27 28 29 30 29 30 30 117.8178 109.8475 117.7379 107.3508 104.3525 107.8463 109.347 109.2002 109.4222 110.4893 110.3504 109.9436 107.4197 119.077 111.1932 129.6951 105.015 114.1589 111.4238 110.6287 108.3899 107.134 113.3771 110.6276 108.4677 109.4982 108.4737 106.1101 119.3891 121.9101 118.6935 121.1578 119.547 119.2952 110.7036 127.3904 121.8475 125.4791 127.1751 107.3163 121.9781 119.0895 118.927 121.1166 120.7752 118.1078 115.3427 124.5221 120.1349 118.7779 119.8595 121.3625 111.2078 111.215 105.0322 109.7656 109.7565 109.7631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 16 16 14 14 14 5 5 5 6 6 6 17 17 17 4 4 6 6 17 17 4 4 4 5 5 5 17 17 17 3 3 3 18 18 18 19 19 19 3 3 10 10 3 3 8 8 3 3 20 20 21 21 4 4 22 22 23 23 5 5 12 12 5 5 9 9 7 7 8 8 5 5 24 24 8 8 25 25 9 9 26 26 2 2 13 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 15 15 15 13 15 28 29 30 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 11 20 21 11 20 21 11 20 21 9 22 23 9 22 23 9 22 23 9 12 9 12 11 24 11 24 1 10 1 10 1 10 8 13 8 13 8 13 7 13 7 13 15 25 15 25 14 26 14 26 1 6 1 6 14 27 14 27 2 15 2 15 12 27 12 179.5335 -0.2524 61.5117 -61.1539 -179.8268 59.2797 -61.601 -179.6757 178.4608 57.5801 -60.4947 -57.7292 -178.6099 63.3154 -40.9682 137.0928 -168.062 9.999 75.7302 -106.2088 -133.7736 104.8878 -16.6362 -11.7336 -133.0722 105.4037 103.4242 -17.9145 -139.4385 -50.4143 -173.8671 70.1372 69.8985 -53.5543 -169.55 -171.7906 64.7566 -51.2391 11.3572 -169.6342 -166.2931 12.7156 -3.7955 178.9737 174.002 -3.2288 -171.8299 10.0323 -48.206 133.6562 68.9803 -109.1574 21.606 -158.3259 145.6759 -34.256 -98.9421 81.126 -1.0864 178.8457 179.873 -0.1949 -179.3676 1.4856 -0.3523 -179.4991 -179.4546 0.7515 0.6122 -179.1817 177.7832 -4.12 -4.8068 173.29 0.4766 -179.4785 179.6248 -0.3303 179.713 -0.4909 -0.4877 179.3084 179.7208 -0.3248 -0.0556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,4,7,15,12,6,13,10,3,9,11,14,8,5,1,2/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30O1OCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s5;s1s6s10;s8;s9;s2s13;s12s14;s2;s3;s4;s4;s6;s6;s7;s7;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.981001 0.000000 3.604646 6.430710 0.000000 4.776866 6.114768 1.531349 0.000000 3.488112 5.606126 1.530649 2.491820 0.000000 2.431933 7.843583 1.541227 2.596322 2.426437 0.000000 5.959785 4.804183 2.512031 1.535336 2.926528 3.925485 0.000000 4.880809 4.153174 2.556384 2.918187 1.454280 3.792694 2.556963 0.000000 5.919836 3.608151 2.896101 2.555135 2.481960 4.350599 1.506197 1.420878 0.000000 2.417185 6.581434 2.387802 3.527854 1.348783 2.433775 4.221876 2.543308 3.756151 0.000000 1.205639 7.893631 2.440153 3.654928 2.327886 1.534523 4.770601 3.756686 4.735126 1.482759 0.000000 5.484928 3.697158 3.842739 4.315390 2.488408 4.912064 3.835230 1.404400 2.441938 3.077841 4.512844 0.000000 7.220265 2.313842 4.282736 3.822768 3.757638 5.743796 2.494160 2.434085 1.394107 4.948840 6.055943 2.805313 0.000000 7.613037 1.372250 5.135917 4.961384 4.241068 6.515180 3.790982 2.787003 2.418809 5.215032 6.524825 2.399067 1.409176 0.000000 6.872034 2.466759 4.983480 5.183498 3.772170 6.188953 4.338137 2.440209 2.832411 4.461739 5.889592 1.394314 2.458033 1.402365 0.000000 9.726073 1.449630 7.525036 7.371699 6.513782 8.867715 6.145722 5.081760 4.834050 7.311950 8.717555 4.264169 3.660084 2.420518 2.872931 0.000000 4.188676 6.527946 1.117010 2.175883 2.166935 2.185973 2.748519 2.927541 3.154188 3.050917 3.101759 4.125196 4.434293 5.284032 5.180263 7.621589 0.000000 4.688011 6.318474 2.177653 1.108684 2.751137 2.823933 2.178646 3.196130 2.943517 3.546967 3.659418 4.490611 4.124462 5.181688 5.355784 7.532074 3.099679 0.000000 5.247841 6.970979 2.180596 1.105869 3.464477 2.881639 2.179668 3.974329 3.490531 4.400050 4.225976 5.378319 4.657613 5.893303 6.214855 8.285703 2.533334 1.769206 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5.247298 4.382678 2.972586 4.264776 4.847869 6.589426 2.547930 3.091567 2.449258 4.669019 4.691685 1.771667 0.000000 2.818461 6.735043 3.465769 4.587188 2.218429 3.476069 5.114273 2.988956 4.377214 1.092535 2.252206 3.014386 5.385178 5.392205 4.366375 7.228242 4.031591 4.532278 5.503667 4.269155 4.047205 6.008060 5.644032 0.000000 5.114273 4.645143 4.251964 4.970137 2.743806 5.025159 4.755231 2.176225 3.451154 2.815665 4.286553 1.095474 3.903506 3.422836 2.159482 4.950238 4.593948 5.022798 6.036303 5.850541 5.636227 5.533220 5.245419 2.366290 0.000000 8.210880 2.548370 4.970545 4.211484 4.682387 6.461880 2.748650 3.456264 2.180869 5.966761 6.967325 3.902874 1.095303 2.160329 3.437315 4.013029 5.061227 4.469542 4.878042 7.172675 6.746896 2.500928 3.047987 6.416752 4.998310 0.000000 7.555881 2.790933 6.019910 6.269874 4.690544 7.118753 5.478235 3.456151 3.950123 5.173668 6.640323 2.167991 3.457409 2.197979 1.093570 2.592272 6.246153 6.314926 7.326849 7.959685 7.648033 5.933017 5.918883 4.820498 2.479448 4.347248 0.000000 9.745912 2.133740 7.696826 7.706986 6.597794 9.000107 6.542084 5.208436 5.147240 7.318711 8.744613 4.225565 4.098100 2.780128 2.878880 1.106821 7.723121 7.882439 8.650204 9.760027 9.551218 6.771306 6.759799 7.097043 4.747135 4.516726 2.384949 0.000000 9.647380 2.133817 7.744238 7.580461 6.587222 8.960160 6.539026 5.203525 5.142825 7.245109 8.671709 4.220117 4.091980 2.777713 2.877306 1.106805 8.019953 7.500192 8.571946 9.858265 9.326158 6.609487 7.030346 6.971409 4.745028 4.506240 2.390178 1.810696 0.000000 10.889941 2.049026 8.543597 8.236713 7.583588 9.911390 6.956356 6.126588 5.724571 8.438760 9.823468 5.358658 4.427086 3.326987 3.962294 1.099480 8.650620 8.306310 9.113949 10.724320 10.317949 6.895835 7.246419 8.310322 6.045666 4.472058 3.686243 1.804608 1.804668 0.000000 1.3287724 0.2729030 0.2293529 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 7750 NPrTT= 39718 LenC2= 7022 LenP2D= 23694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.85D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.146697415254 -691.191208669267 -0.044511254013 -691.334156858724 -0.142948189457 -689.022805665476 2.311351193247 -691.187301618966 -2.164495953490 -691.405085028060 -0.217783409094 -691.413939344252 -0.008854316192 -691.414589794069 -0.000650449817 -691.414815640630 -0.000225846561 -691.414819102333 -0.000003461703 -691.414865200174 -0.000046097841 -691.414864877100 0.000000323074 -691.414865565938 -0.000000688838 -691.414865616078 -0.000000050139 -691.414865639241 -0.000000023163 -691.414865642237 -0.000000002996 -691.414865642317 -0.000000000080 -691.414865642318 -0.000000000001 -691.414865642359 -0.000000000041 -691.414865642 19 6.887605315639e+02 -3.675941576667e+03 1.263190711336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19785873e+00 -5.83525824e-01 2.47125165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 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 -0.069809452 0.050660506 -0.013350798 0.010850957 -0.005319535 -0.000694803 -0.005015338 0.000904778 -0.000563251 -0.000566515 -0.006889474 -0.001005598 0.009323204 -0.019574302 0.006766800 0.001051459 -0.007308941 0.005794116 -0.001168852 -0.014808604 -0.001027770 -0.006657383 0.002613842 -0.000758120 0.001298931 -0.005788455 0.001337821 -0.018982184 0.007679808 -0.000787482 0.059886077 -0.040004716 0.012343176 -0.000785202 0.008449403 -0.000775010 -0.004717220 0.007009692 0.000264472 0.000047627 -0.013832915 -0.000550311 0.000700454 0.005771807 0.000158403 0.007412892 -0.011245063 -0.001056389 0.001683909 -0.000271064 -0.004610464 -0.000279578 0.002568439 0.000746137 0.000179503 -0.000684781 0.000971761 -0.001724140 0.001963776 0.001266640 0.001229565 -0.000100801 -0.003024853 0.000718875 0.001765909 0.001991673 -0.001797103 0.000715883 -0.000987170 0.004764538 0.011151895 -0.003951744 -0.000995805 0.001376762 0.000589945 0.002363803 -0.003254511 -0.000524603 0.003959774 0.005250120 0.000341950 0.001397235 0.006907851 0.005431057 0.000980769 0.007510380 -0.004579385 0.004649200 0.006782310 0.000243801 0.069809452 0.013157311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.425630016795 -691.425672296525 -0.000042279730 -691.425670351553 0.000001944972 -691.425766147549 -0.000095795996 -691.425766325703 -0.000000178155 -691.425766355713 -0.000000030010 -691.425766464418 -0.000000108705 -691.425766479965 -0.000000015546 -691.425766481654 -0.000000001689 -691.425766481737 -0.000000000083 -691.425766481739 -0.000000000002 -691.425766481740 -0.000000000001 -691.425766482 12 6.879907020328e+02 -3.651459475755e+03 1.251363729285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.807854 -18.731523 -9.980320 -9.968887 -9.962786 -9.931001 -9.930911 -9.922910 -9.922085 -9.919867 -9.916804 -9.912395 -9.911601 -9.906708 -9.899944 -9.897018 -0.983549 -0.924057 -0.807291 -0.774852 -0.729580 -0.706744 -0.685487 -0.658284 -0.637363 -0.615472 -0.575408 -0.547438 -0.538549 -0.496853 -0.483290 -0.476250 -0.449187 -0.439708 -0.425723 -0.420554 -0.404515 -0.403449 -0.390996 -0.383068 -0.370053 -0.364209 -0.354030 -0.345716 -0.343101 -0.337817 -0.325755 -0.320883 -0.309166 -0.300141 -0.294622 -0.285977 -0.282299 -0.240911 -0.233162 -0.196016 -0.181703 -0.091751 -0.050551 -0.019643 0.024836 0.031232 0.077105 0.080753 0.083793 0.087274 0.101279 0.109712 0.122874 0.129987 0.136527 0.140982 0.144075 0.152877 0.155553 0.157586 0.164356 0.174166 0.175066 0.184531 0.186175 0.198415 0.206286 0.212170 0.219868 0.222955 0.234255 0.256466 0.259401 0.263864 0.272475 0.275553 0.280539 0.287609 0.295156 0.298164 0.300815 0.308723 0.322453 0.330579 0.343979 0.351346 0.358687 0.369648 0.373778 0.375836 0.386864 0.391384 0.400672 0.406957 0.410534 0.421645 0.431084 0.440148 0.443928 0.453965 0.461611 0.475621 0.478750 0.502544 0.515601 0.522020 0.532603 0.546660 0.558775 0.569347 0.579610 0.597014 0.611528 0.627753 0.632288 0.676507 0.706428 0.722971 0.732792 0.749235 0.779437 0.785162 0.803009 0.832263 0.835104 0.854616 0.867856 0.891933 0.927074 0.935992 0.955847 0.964550 0.985258 0.998784 1.016004 1.032319 1.034957 1.039028 1.074595 1.085583 1.109867 1.130099 1.157672 1.161705 1.181081 1.188987 1.199751 1.262974 1.279825 1.308839 1.382735 1.437095 1.444613 1.515679 1.693897 1.770323 22.282788 22.471585 22.500484 22.506991 22.558257 22.573288 22.615138 22.629629 22.673570 22.691812 22.701401 22.722461 22.758198 22.791783 41.542654 41.568260 29.116382 29.117351 15.956670 15.956794 15.958240 15.954197 15.953870 15.952610 15.954285 15.954097 15.957172 15.956705 15.952885 15.957546 15.952895 15.955383 2.543985 2.634352 1.463210 1.509399 1.474251 1.642169 1.577860 1.593475 1.564450 1.658044 1.460224 1.529898 1.501616 1.424741 1.406012 1.254519 1.332384 1.499529 1.172056 1.252059 1.249096 1.010238 1.285532 1.312627 1.608791 1.236031 1.174590 1.353093 1.387710 1.476171 1.926320 1.268993 1.382199 1.605963 1.891768 1.402855 1.554801 1.583733 1.228193 1.639061 2.316271 1.686576 1.398325 1.821334 1.589100 1.921856 1.223777 1.280106 1.276648 1.231017 1.327582 1.131567 1.316350 1.248068 1.216467 1.423119 1.588662 1.474436 1.253237 1.188836 1.136996 1.415465 1.285499 1.710357 1.385604 1.317155 1.281305 1.756695 1.123283 1.604214 1.621829 1.485567 1.311151 1.400659 1.326099 1.645738 1.412547 1.586054 1.530954 1.825475 1.555115 1.382213 1.768080 1.891650 1.556087 1.868978 1.951970 1.810627 1.798379 1.780532 1.882878 1.761452 1.995213 2.009436 2.016086 2.071812 1.909432 1.795438 2.097115 2.333450 2.119762 2.218371 1.734363 1.948422 2.808375 2.130556 2.063010 1.793117 2.308426 1.778008 2.328412 1.972895 2.872256 2.089431 2.454146 2.926388 2.121113 2.517134 2.294163 2.423412 2.725093 2.295159 2.537924 2.405485 2.359430 2.828556 2.782955 2.880617 2.700941 2.888273 3.063695 2.993781 2.956920 2.787350 2.919045 2.839471 2.610205 2.929088 2.690994 2.832046 2.804708 2.703074 2.741908 2.744283 2.764948 2.948544 2.971284 2.874053 2.680308 2.811839 2.844786 2.876751 2.960810 2.933969 5.157863 5.372259 57.412007 57.411711 57.390873 57.413304 57.407796 57.409280 57.408801 57.406509 57.380908 57.392236 57.390389 57.397105 57.397963 57.383176 105.841723 105.843967 6.879907020328D+02 PT1656.300S 2018-04-12T16:03:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 -0.171295 -0.251934 -0.216724 -0.485399 0.344017 -0.574827 -0.564062 0.137480 0.371595 -0.544037 0.081316 -0.354071 -0.555122 0.338461 -0.403991 -0.538554 0.251490 0.228200 0.222923 0.243617 0.247895 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85916 0.97733 0.85434 1.15290 1.23854 0.97539 0.29868 0.37081 0.36031 1.13233 0.85936 0.94624 0.90025 0.98965 1.13594 1.30294 0.19133 0.32354 0.47657 1.17429 0.81406 0.72103 0.60015 0.86150 0.87032 0.90231 0.03920 0.05064 0.17203 1.17429 0.81421 0.72240 0.64293 0.86203 0.89425 0.90249 0.09777 0.17738 0.18624 1.17448 0.81370 0.76216 0.43917 0.92184 0.92020 0.71143 -0.10931 -0.13579 0.17711 1.17425 0.81414 0.72317 0.66249 0.88545 0.87473 0.92348 0.13305 0.13035 0.24754 1.17425 0.81416 0.72161 0.66582 0.87767 0.88083 0.92030 0.13475 0.16038 0.21659 1.17428 0.81379 0.74559 0.48876 0.90595 0.91363 0.80888 -0.06261 -0.15891 0.22648 1.17442 0.81379 0.75588 0.42425 0.92185 0.90506 0.74177 -0.14602 -0.17402 0.20857 1.17436 0.81398 0.74653 0.58381 0.89977 0.93870 0.78587 0.13107 0.17701 0.25742 1.17468 0.81388 0.79267 0.34729 0.88592 0.88838 0.67783 0.08346 0.05543 0.17613 1.17438 0.81393 0.75141 0.57283 0.92307 0.94068 0.74472 0.06392 0.13234 0.23282 1.17430 0.81399 0.74359 0.58891 0.92366 0.92294 0.79755 0.11640 0.22260 0.25068 1.17449 0.81397 0.77821 0.31928 0.76367 0.96464 0.79468 -0.04235 -0.09401 0.19780 1.17430 0.81408 0.74380 0.54747 0.92448 0.91393 0.80380 0.06344 0.11410 0.28337 1.17435 0.81431 0.74886 0.68902 0.86778 0.80052 0.96686 0.17156 0.11599 0.18652 0.51199 0.24022 0.51207 0.26367 0.51419 0.26542 0.50985 0.24514 0.50662 0.24746 0.51301 0.25278 0.50948 0.26333 0.51215 0.22662 0.51646 0.24780 0.51157 0.22839 0.51503 0.23867 0.51156 0.26362 0.51151 0.26323 0.51256 0.23866 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 -0.219999 -0.258152 -0.205528 -0.473983 0.325009 -0.568651 -0.566343 0.144156 0.374449 -0.508511 0.104326 -0.350112 -0.554616 0.329615 -0.382787 -0.535775 0.247784 0.224257 0.220389 0.245004 0.245922 0.234202 0.227183 0.261223 0.235740 0.260043 0.246295 0.224823 0.225257 0.248781 0.00000 2.34496078e+00 -6.77771068e-01 1.43880637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9603 -1.7227 0.3657 6.2150 -105.2488 -87.8300 -95.1586 24.1392 -1.9327 -0.0877 -9.1696 8.2491 0.9205 24.1392 -1.9327 -0.0877 221.3437 -2.7872 -2.0745 34.2013 -25.1242 5.2833 -9.1985 -2.7239 -0.3408 -1.2657 -4907.5524 -1057.5020 -148.3168 531.5701 -41.2525 2.2256 -1.6531 8.8210 -5.5326 -1033.3652 -808.5589 -211.1862 6.1709 -2.7700 -7.9354 0 -691.4257665 4.176E-9 2.516E-5 -6.81741,6.1330202,0.6843898,17.9469323,-1.4369075,-0.065228 C01 [X(C14H14O2)] 2.3449608 -0.6777711 0.1438806 @ -0.000029821 0.000062324 -0.000004524 0.000037471 -0.000039761 -0.000005893 -0.000012968 -0.000018905 -0.000021028 -0.000036868 0.000028198 -0.000001677 -0.000047641 0.000017670 -0.000001002 0.000024202 -0.000084113 0.000037111 0.000003019 -0.000043915 0.000023788 0.000019483 0.000012635 -0.000015354 0.000025220 -0.000028688 0.000007205 0.000104612 -0.000007116 0.000015406 -0.000052184 -0.000035488 -0.000016733 0.000002833 0.000011990 -0.000004683 -0.000033507 0.000069033 0.000006160 0.000014794 -0.000041862 -0.000005113 -0.000034127 0.000012827 -0.000008283 0.000014521 -0.000021245 -0.000005258 0.000000546 0.000015253 0.000002841 0.000000169 0.000003924 -0.000000014 0.000008930 -0.000000190 0.000015504 0.000000100 0.000013075 0.000007839 0.000010829 0.000015314 -0.000015030 -0.000009022 0.000012822 -0.000001544 0.000002022 0.000005740 0.000003398 -0.000012180 0.000025275 -0.000007965 -0.000000296 0.000001303 -0.000000376 0.000010263 -0.000021112 0.000003373 -0.000003066 0.000009054 0.000002175 -0.000001022 0.000015377 0.000006527 0.000001532 0.000014207 -0.000013861 -0.000007844 -0.000003626 -0.000002990 200.14859999999993 AuxInfo=1/0/N:16,4,7,15,12,6,13,10,3,9,11,14,8,5,1,2/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30O1OCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s5;s1s6s10;s8;s9;s2s13;s12s14;s2;s3;s4;s4;s6;s6;s7;s7;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000290147 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,4,7,15,12,6,13,10,3,9,11,14,8,5,1,2/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30O1OCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s5;s1s6s10;s8;s9;s2s13;s12s14;s2;s3;s4;s4;s6;s6;s7;s7;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4388.inp" -scrdir="/scratch/" chk=000290147-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 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 15.9949146 15.9949146 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 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 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| 0.000173 0.000038 0.006381 0.001957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.613683e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1020.6792741531 188 440 188 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,4,7,15,12,6,13,10,3,9,11,14,8,5,1,2/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30O1OCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s5;s1s6s10;s8;s9;s2s13;s12s14;s2;s3;s4;s4;s6;s6;s7;s7;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.134605 0.000000 3.679464 6.550469 0.000000 4.936978 6.196239 1.544702 0.000000 3.564919 5.701174 1.532379 2.518257 0.000000 2.503334 7.954924 1.547589 2.646962 2.432887 0.000000 6.092805 4.910994 2.519856 1.546657 2.946779 3.962658 0.000000 4.958385 4.237302 2.583781 2.933765 1.464889 3.814294 2.583154 0.000000 6.037089 3.689389 2.927293 2.569722 2.505305 4.391688 1.528261 1.436913 0.000000 2.455874 6.690767 2.402974 3.609038 1.378118 2.435757 4.291160 2.573698 3.817791 0.000000 1.264484 8.002531 2.456015 3.748069 2.348305 1.547838 4.838535 3.782872 4.793672 1.475619 0.000000 5.553982 3.746019 3.898525 4.340451 2.523721 4.951432 3.872666 1.421774 2.459251 3.110201 4.543568 0.000000 7.337791 2.378500 4.331554 3.845106 3.788915 5.795820 2.536878 2.454108 1.406946 5.011422 6.117856 2.808048 0.000000 7.740982 1.398565 5.218891 5.002897 4.306973 6.591686 3.850691 2.842242 2.458581 5.299714 6.605485 2.431930 1.416224 0.000000 6.954953 2.495210 5.050606 5.211094 3.817824 6.240372 4.384701 2.472177 2.856629 4.510401 5.934612 1.405084 2.458440 1.420611 0.000000 9.837524 1.467255 7.635091 7.445962 6.592290 8.959376 6.252662 5.151461 4.910805 7.390130 8.794915 4.294748 3.725220 2.454393 2.891177 0.000000 4.209663 6.672504 1.111760 2.155552 2.151373 2.184270 2.700394 2.961984 3.168908 3.025414 3.071083 4.214824 4.484923 5.389229 5.284779 7.770631 0.000000 4.911226 6.315717 2.179839 1.107898 2.767312 2.892775 2.193488 3.159551 2.913480 3.655438 3.802522 4.442642 4.083136 5.143352 5.299120 7.513272 3.077851 0.000000 5.396375 7.068207 2.192162 1.106066 3.485779 2.930136 2.186905 3.997076 3.512639 4.466461 4.307727 5.414492 4.693788 5.947279 6.255961 8.379184 2.516962 1.784522 0.000000 2.800064 8.756016 2.238206 3.313203 3.304161 1.103199 4.583886 4.659754 5.161943 3.271499 2.194548 5.800098 6.562661 7.405842 7.082709 9.783585 2.389309 3.750425 3.295027 0.000000 2.882963 8.351411 2.207664 2.713979 3.085146 1.107530 4.210590 4.353601 4.787044 3.085423 2.168886 5.515130 6.160231 7.022403 6.752110 9.395375 3.031671 2.604806 2.848059 1.778648 0.000000 6.984739 4.907156 3.489409 2.195510 3.916235 4.815201 1.105885 3.419062 2.164897 5.224911 5.750847 4.578369 2.681403 4.071084 4.858700 6.321533 3.743368 2.502476 2.566475 5.449106 4.866312 0.000000 6.486679 5.239158 2.825820 2.171337 3.446852 4.280574 1.110875 3.147823 2.155350 4.784401 5.247298 4.382679 2.972587 4.264776 4.847869 6.589426 2.547930 3.091567 2.449258 4.669019 4.691685 1.771666 0.000000 2.818461 6.735043 3.465769 4.587188 2.218429 3.476069 5.114274 2.988956 4.377215 1.092536 2.252206 3.014385 5.385179 5.392206 4.366375 7.228242 4.031592 4.532279 5.503667 4.269156 4.047206 6.008061 5.644032 0.000000 5.114274 4.645142 4.251965 4.970138 2.743806 5.025159 4.755231 2.176226 3.451154 2.815665 4.286554 1.095474 3.903506 3.422836 2.159481 4.950237 4.593949 5.022798 6.036303 5.850541 5.636227 5.533220 5.245419 2.366290 0.000000 8.210880 2.548369 4.970546 4.211484 4.682388 6.461880 2.748650 3.456264 2.180869 5.966761 6.967325 3.902875 1.095303 2.160328 3.437315 4.013028 5.061227 4.469543 4.878042 7.172675 6.746896 2.500928 3.047987 6.416753 4.998310 0.000000 7.555881 2.790934 6.019911 6.269875 4.690544 7.118753 5.478235 3.456152 3.950123 5.173668 6.640324 2.167991 3.457409 2.197979 1.093571 2.592272 6.246154 6.314926 7.326849 7.959686 7.648033 5.933018 5.918884 4.820498 2.479448 4.347248 0.000000 9.745912 2.133740 7.696827 7.706986 6.597794 9.000106 6.542084 5.208436 5.147240 7.318711 8.744613 4.225565 4.098099 2.780128 2.878880 1.106820 7.723122 7.882438 8.650204 9.760027 9.551218 6.771306 6.759799 7.097043 4.747135 4.516726 2.384948 0.000000 9.647380 2.133818 7.744238 7.580461 6.587222 8.960159 6.539026 5.203525 5.142824 7.245109 8.671709 4.220117 4.091980 2.777713 2.877307 1.106805 8.019954 7.500192 8.571946 9.858265 9.326158 6.609487 7.030346 6.971409 4.745027 4.506240 2.390178 1.810695 0.000000 10.889941 2.049027 8.543597 8.236712 7.583588 9.911390 6.956356 6.126588 5.724570 8.438760 9.823468 5.358658 4.427085 3.326987 3.962294 1.099480 8.650620 8.306309 9.113948 10.724319 10.317949 6.895835 7.246418 8.310322 6.045666 4.472058 3.686243 1.804608 1.804668 0.000000 C14H14O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,4,7,15,12,6,13,10,3,9,11,14,8,5,1,2/CRV:4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30O1OCCC3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s5;s1s6s10;s8;s9;s2s13;s12s14;s2;s3;s4;s4;s6;s6;s7;s7;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3287724 0.2729030 0.2293529 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= 7750 NPrTT= 39718 LenC2= 7022 LenP2D= 23694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.85D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.167528316444 -691.183831730728 -0.016303414283 -690.954826763823 0.229004966905 -691.306348164242 -0.351521400420 -691.343268834806 -0.036920670563 -691.411359136887 -0.068090302082 -691.423350526252 -0.011991389364 -691.425100580409 -0.001750054158 -691.425623250190 -0.000522669780 -691.425648388199 -0.000025138009 -691.425652654449 -0.000004266250 -691.425765674950 -0.000113020500 -691.425765859811 -0.000000184862 -691.425765885771 -0.000000025959 -691.425766013206 -0.000000127436 -691.425766049702 -0.000000036495 -691.425766051310 -0.000000001609 -691.425766051395 -0.000000000085 -691.425766051357 0.000000000038 -691.425766051381 -0.000000000024 -691.425766051 20 6.879906938533e+02 -3.651459480825e+03 1.251363746767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 9.45D+02 2.76D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 2.30D+02 2.42D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 1.27D+00 1.01D-01. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 7.18D-04 2.67D-03. 58 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 8.92D-08 2.16D-05. 7 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 7.16D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 2.33D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.091 -12.182 156.887 -0.743 2.026 82.450 560.146 -84.220 323.204 -6.315 9.633 137.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1631.600S 2018-04-12T16:11:06.000+02:00 -18.80785 -18.73152 -9.98032 -9.96889 -9.96278 -9.93100 -9.93091 -9.92291 -9.92208 -9.91987 -9.91681 -9.91240 -9.91160 -9.90671 -9.89994 -9.89702 -0.98355 -0.92406 -0.80729 -0.77485 -0.72958 -0.70674 -0.68549 -0.65828 -0.63736 -0.61547 -0.57541 -0.54744 -0.53855 -0.49685 -0.48329 -0.47625 -0.44919 -0.43971 -0.42572 -0.42055 -0.40452 -0.40345 -0.39100 -0.38307 -0.37005 -0.36421 -0.35403 -0.34572 -0.34310 -0.33782 -0.32575 -0.32088 -0.30917 -0.30014 -0.29462 -0.28598 -0.28230 -0.24091 -0.23316 -0.19602 -0.18170 -0.09175 -0.05055 -0.01964 0.02484 0.03123 0.07710 0.08075 0.08379 0.08727 0.10127 0.10971 0.12287 0.12999 0.13653 0.14099 0.14408 0.15287 0.15555 0.15759 0.16435 0.17417 0.17506 0.18453 0.18618 0.19841 0.20629 0.21217 0.21987 0.22296 0.23425 0.25646 0.25940 0.26386 0.27247 0.27555 0.28054 0.28761 0.29515 0.29816 0.30081 0.30872 0.32245 0.33058 0.34398 0.35135 0.35869 0.36965 0.37378 0.37584 0.38686 0.39139 0.40067 0.40696 0.41053 0.42165 0.43109 0.44015 0.44393 0.45396 0.46161 0.47563 0.47875 0.50255 0.51560 0.52202 0.53261 0.54666 0.55877 0.56935 0.57961 0.59701 0.61153 0.62775 0.63229 0.67651 0.70643 0.72297 0.73279 0.74924 0.77944 0.78517 0.80301 0.83226 0.83511 0.85462 0.86785 0.89193 0.92707 0.93599 0.95584 0.96455 0.98526 0.99879 1.01600 1.03232 1.03496 1.03903 1.07459 1.08558 1.10987 1.13010 1.15767 1.16170 1.18108 1.18898 1.19974 1.26297 1.27983 1.30884 1.38273 1.43709 1.44462 1.51568 1.69390 1.77033 22.28279 22.47159 22.50049 22.50699 22.55826 22.57329 22.61514 22.62963 22.67357 22.69181 22.70140 22.72246 22.75820 22.79178 41.54266 41.56826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 -0.219996 -0.258166 -0.205576 -0.474000 0.325119 -0.568667 -0.566368 0.144218 0.374443 -0.508534 0.104321 -0.350165 -0.554662 0.329675 -0.382850 -0.535742 0.247797 0.224269 0.220403 0.245011 0.245929 0.234205 0.227192 0.261216 0.235737 0.260051 0.246303 0.224812 0.225245 0.248779 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 O O C C C C C C C C C C C C C C -0.219996 -0.258166 0.042221 -0.029327 0.325119 -0.077727 -0.104971 0.144218 0.374443 -0.247318 0.104321 -0.114428 -0.294611 0.329675 -0.136547 0.163094 0.00000 -2.32923332e+00 7.27528415e-01 1.55593678e-01 2.80091401e+02 -1.21820607e+01 1.56887220e+02 -7.43284258e-01 2.02594337e+00 8.24498299e+01 -5.6989 -0.0009 -0.0008 -0.0003 8.5432 11.1326 51.7649 65.0135 96.8394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7572 64.9359 96.8237 134.5417 139.4693 186.9341 220.8954 239.1703 248.5463 283.3002 298.6919 360.7992 383.2742 415.8671 443.9077 488.8049 515.3328 527.7806 560.7230 573.7415 581.7426 643.2716 664.3763 708.9217 744.1308 759.1694 815.8991 838.9424 847.4065 867.8484 884.2200 893.5538 912.7171 927.9280 951.0205 990.0031 1002.8073 1036.2339 1061.7152 1097.2136 1111.5242 1122.7982 1134.6753 1144.9138 1167.8781 1183.1290 1187.1735 1214.6083 1224.7318 1234.8539 1250.1976 1269.6601 1274.3137 1294.7802 1325.1401 1328.2832 1352.3855 1380.7644 1434.6039 1436.9721 1442.5152 1452.4058 1467.6931 1470.4228 1472.3705 1487.1702 1563.6625 1592.3459 1618.3920 1626.4842 2948.1790 2957.8613 2965.8864 2988.0181 2999.6218 3033.1843 3051.5341 3056.8863 3074.4143 3130.3002 3138.4251 3146.9914 3170.1554 3178.1444 4.1430 3.5823 3.3062 4.3867 4.4409 2.9549 1.2188 2.6666 2.9221 3.2271 6.0967 3.2348 4.0219 4.0985 2.8069 4.0805 4.3300 2.6774 4.2030 4.0426 4.2603 3.2890 2.9859 5.3275 2.9514 3.4647 1.4690 3.5155 2.4477 1.6608 2.6159 1.6661 2.5812 2.0180 1.3684 3.5014 2.9553 1.9521 2.7269 1.8713 1.2588 1.3508 1.5358 1.4617 1.5768 1.5432 1.7861 1.4306 1.7698 2.1282 1.9327 2.3528 1.5336 1.3804 1.6072 1.8192 1.7984 6.3581 1.2422 1.1113 3.2170 1.1411 1.0507 1.0889 1.1129 2.5167 6.6333 7.7819 9.5255 7.8692 1.0819 1.0664 1.0326 1.0613 1.0640 1.0932 1.1037 1.1043 1.0981 1.0997 1.0887 1.0917 1.0948 1.0965 0.0065 0.0089 0.0183 0.0468 0.0509 0.0608 0.0350 0.0899 0.1064 0.1526 0.3205 0.2481 0.3481 0.4176 0.3259 0.5744 0.6775 0.4394 0.7786 0.7841 0.8495 0.8019 0.7765 1.5775 0.9629 1.1765 0.5762 1.4578 1.0356 0.7370 1.2050 0.7838 1.2669 1.0238 0.7292 2.0219 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