Gaussian 09 GINC-KIMIK2077 CBGUSER 000179152 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,4,3,5,10,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.3,14.1/rA:28OO1CCCC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6s7;s1s2s5;s8;s8;s11;s12s13;s3;s4;s5;s7;s9;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24690.inp" -scrdir="/scratch/" chk=000179152.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179152 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 10 28 10 4 5 6 15 5 7 16 10 17 8 9 9 18 11 12 19 13 20 21 14 22 23 14 24 25 26 27 1.3895 0.9913 1.2066 1.5414 1.5351 1.5022 1.0868 1.5386 1.4968 1.0869 1.4795 1.1066 1.3405 1.4831 1.35 1.0745 1.5058 1.505 1.0775 1.5409 1.1058 1.1066 1.5405 1.1047 1.1087 1.5415 1.1042 1.1016 1.1038 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 5 6 3 3 5 5 7 3 3 4 4 10 3 3 8 4 4 9 6 6 11 6 6 7 1 1 2 8 8 8 13 13 20 8 8 8 14 14 22 11 11 11 14 14 24 12 12 12 13 13 26 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 28 6 15 6 15 15 7 16 7 16 16 10 17 10 17 17 8 9 9 9 18 18 11 12 12 7 19 19 2 5 5 13 20 21 20 21 21 14 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 112.474 105.7409 124.17 118.2071 118.3816 117.462 105.3364 124.5846 118.3744 118.1134 117.6283 122.5192 116.2122 122.4885 115.9149 111.0831 126.0869 106.5432 127.3678 110.7247 121.1794 128.0927 124.7013 124.9704 110.3273 111.632 121.3195 127.0325 118.2173 107.8363 133.9458 106.5699 111.2123 110.3506 111.3654 111.1235 106.2852 106.5259 111.6811 109.8419 111.5286 111.0695 106.253 106.7021 110.3833 111.4527 110.4892 111.3922 106.4742 106.642 110.4716 111.3796 110.5733 111.362 106.4693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 6 6 15 15 6 6 15 15 4 4 5 5 15 15 7 7 16 16 3 3 5 5 16 16 3 3 4 4 17 17 3 3 9 9 3 3 8 8 4 4 18 18 6 6 6 12 12 12 6 6 6 11 11 11 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 11 11 11 24 24 24 25 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 5 7 16 7 16 10 17 10 17 8 9 8 9 8 9 10 17 10 17 9 18 9 18 9 18 1 2 1 2 1 2 11 12 11 12 7 19 7 19 6 19 6 19 13 20 21 13 20 21 14 22 23 14 22 23 14 24 25 14 24 25 14 24 25 13 26 27 13 26 27 13 26 27 12 26 27 12 26 27 12 26 27 0.4581 -179.7738 0.3899 141.0278 -140.0026 0.6352 -19.017 -161.1453 133.1832 -8.945 178.3602 -1.1406 114.3421 -65.1587 -38.1137 142.3855 19.7853 161.3724 -132.6036 8.9834 0.593 179.9917 64.181 -116.4204 -143.2963 36.1024 -146.1622 33.5541 140.8669 -39.4168 -2.339 177.3773 -0.3243 -179.9382 179.0735 -0.5404 1.6023 -179.7528 -177.8901 0.7548 -1.382 -179.9319 179.2717 0.7218 -174.964 -53.4164 64.2798 4.6986 126.2461 -116.0576 -173.5711 -51.5738 66.0495 6.7674 128.7647 -113.612 -14.2905 105.7989 -136.0983 -135.7407 -15.6513 102.4515 105.969 -133.9415 -15.8387 -15.5263 104.6779 -137.2147 -137.62 -17.4159 100.6915 104.0595 -135.7364 -17.629 18.4423 -101.6963 140.142 -101.5789 138.2825 20.1207 140.2884 20.1497 -98.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5958 LenP2D= 20472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.26D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00235 0.00629 0.01101 0.01162 0.01390 0.01625 0.01829 0.01992 0.02026 0.02099 0.02207 0.02247 0.02597 0.02945 0.03007 0.03401 0.04306 0.04650 0.04764 0.05144 0.05624 0.05908 0.05922 0.06126 0.06712 0.06786 0.06857 0.08288 0.08317 0.08994 0.09295 0.09946 0.10139 0.10361 0.11357 0.14916 0.15451 0.15993 0.16367 0.18746 0.20112 0.20751 0.21541 0.22993 0.23913 0.24612 0.24981 0.25027 0.26904 0.27110 0.27203 0.28053 0.28205 0.30650 0.31243 0.31286 0.32204 0.32696 0.32930 0.33024 0.33047 0.33153 0.33235 0.33373 0.33426 0.33490 0.34080 0.34976 0.35177 0.35563 0.36441 0.37410 0.48399 0.49636 0.51389 0.58424 0.94963 RFO step: Lambda=-1.38831928D-07. 1 2 3 0.00132408 0.00000153 0.00000000 0.00000134 0.00000072 0.00000072 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 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 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 2.68151 1.88175 2.36857 2.89720 2.95103 2.85342 2.06709 2.98899 2.83048 2.06660 2.79564 2.06681 2.58504 2.78365 2.59397 2.06448 2.88784 2.88655 2.06553 2.93750 2.08954 2.09978 2.93568 2.08860 2.09746 2.93259 2.09153 2.08671 2.09239 2.08674 1.88467 1.84778 2.13427 2.08550 2.00672 2.08490 1.84134 2.14846 2.07293 1.99562 2.10490 2.16335 2.00358 2.16313 1.97377 1.96380 2.19322 1.86750 2.22247 1.93012 2.15118 2.20115 2.18532 2.19315 1.90459 1.93795 2.15644 2.18663 2.11025 1.91299 2.25994 1.82697 1.96150 1.92150 1.97175 1.92144 1.86156 1.82184 1.97113 1.91274 1.97509 1.91756 1.86555 1.80893 1.91617 1.96932 1.91421 1.97415 1.88036 1.80424 1.91958 1.96870 1.91766 1.97268 1.88050 0.00270 -3.14130 -0.01241 2.50491 -2.48484 0.03248 -0.33522 -2.86675 2.32566 -0.20587 -3.13259 0.01134 2.00199 -1.13727 -0.63736 2.50657 0.34922 2.82867 -2.30982 0.16964 0.00932 -3.09354 1.12797 -1.97489 -2.52710 0.65322 -2.73297 0.40595 2.29329 -0.85098 -0.18942 2.94950 -0.02458 3.13600 3.11420 -0.00841 -0.00597 3.06826 3.13802 -0.07094 -0.00224 -3.07506 3.09926 0.02644 -2.95221 -0.80595 1.26643 0.17305 2.31931 -1.89149 -2.91172 -0.75917 1.31851 0.24629 2.39885 -1.80666 -0.52436 1.51944 -2.66613 -2.66396 -0.62016 1.47744 1.54022 -2.69916 -0.60155 -0.56801 1.47884 -2.70458 -2.71800 -0.67114 1.42862 1.48163 -2.75470 -0.65494 0.67779 -1.37041 2.81171 -1.36739 2.86760 0.76653 2.81636 0.76816 -1.33291 -0.00007 -0.00002 0.00000 0.00004 0.00005 0.00000 -0.00002 0.00008 -0.00003 -0.00002 -0.00007 0.00001 -0.00008 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00005 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00003 0.00000 0.00012 -0.00037 0.00005 -0.00003 0.00025 -0.00002 -0.00004 -0.00007 0.00002 -0.00009 0.00001 0.00002 -0.00004 -0.00008 0.00000 -0.00003 -0.00006 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00007 0.00009 -0.00007 0.00011 -0.00007 -0.00004 0.00003 -0.00007 -0.00004 0.00010 -0.00008 -0.00005 0.00007 -0.00007 0.00002 0.00009 0.00018 0.00015 -0.00043 -0.00004 0.00005 0.00003 -0.00004 0.00001 0.00003 0.00002 -0.00006 0.00003 -0.00005 0.00001 0.00003 0.00003 -0.00005 -0.00002 0.00004 -0.00004 -0.00009 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2.08664 1.88475 1.84773 2.13407 2.08558 2.00672 2.08489 1.84136 2.14841 2.07269 1.99551 2.10521 2.16361 2.00372 2.16256 1.97343 1.96408 2.19324 1.86748 2.22246 1.93014 2.15132 2.20099 2.18532 2.19300 1.90473 1.93797 2.15656 2.18653 2.11006 1.91319 2.25993 1.82701 1.96152 1.92139 1.97182 1.92128 1.86168 1.82199 1.97099 1.91267 1.97495 1.91765 1.86567 1.80905 1.91596 1.96940 1.91409 1.97417 1.88045 1.80450 1.91937 1.96876 1.91750 1.97269 1.88052 0.00273 -3.14152 -0.01285 2.50501 -2.48495 0.03291 -0.33438 -2.86723 2.32666 -0.20619 -3.13201 0.01199 2.00234 -1.13685 -0.63719 2.50681 0.34970 2.82826 -2.30934 0.16923 0.00937 -3.09345 1.12779 -1.97504 -2.52742 0.65294 -2.73660 0.40204 2.28983 -0.85472 -0.19180 2.94685 -0.02467 3.13641 3.11403 -0.00807 -0.00662 3.06821 3.13743 -0.07093 -0.00186 -3.07530 3.09961 0.02616 -2.95103 -0.80464 1.26784 0.17380 2.32019 -1.89051 -2.91342 -0.76102 1.31666 0.24503 2.39742 -1.80807 -0.52429 1.51934 -2.66621 -2.66400 -0.62037 1.47727 1.54010 -2.69946 -0.60182 -0.56673 1.47999 -2.70352 -2.71656 -0.66985 1.42983 1.48294 -2.75353 -0.65385 0.67696 -1.37107 2.81113 -1.36798 2.86717 0.76619 2.81572 0.76769 -1.33330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000020 0.005172 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.635408e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 10 28 10 4 5 6 15 5 7 16 10 17 8 9 9 18 11 12 19 13 20 21 14 22 23 14 24 25 26 27 1.419 0.9958 1.2534 1.5331 1.5616 1.51 1.0939 1.5817 1.4978 1.0936 1.4794 1.0937 1.3679 1.473 1.3727 1.0925 1.5282 1.5275 1.093 1.5545 1.1057 1.1112 1.5535 1.1052 1.1099 1.5519 1.1068 1.1042 1.1072 1.1043 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 5 6 3 3 5 5 7 3 3 4 4 10 3 3 8 4 4 9 6 6 11 6 6 7 1 1 2 8 8 8 13 13 20 8 8 8 14 14 22 11 11 11 14 14 24 12 12 12 13 13 26 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 28 6 15 6 15 15 7 16 7 16 16 10 17 10 17 17 8 9 9 9 18 18 11 12 12 7 19 19 2 5 5 13 20 21 20 21 21 14 22 23 22 23 23 14 24 25 24 25 25 13 26 27 26 27 27 107.9836 105.87 122.2847 119.4903 114.9764 119.4558 105.5008 123.0978 118.7703 114.3406 120.602 123.9506 114.7969 123.938 113.0888 112.5177 125.662 107.0 127.3379 110.5879 123.2536 126.1169 125.2094 125.6585 109.1248 111.0363 123.5549 125.2849 120.9087 109.6062 129.485 104.6775 112.3854 110.0939 112.973 110.0905 106.6595 104.3839 112.9373 109.5919 113.1641 109.868 106.8881 103.6441 109.7887 112.8335 109.6761 113.1107 107.7366 103.3753 109.9838 112.798 109.8736 113.0261 107.7449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 6 6 15 15 6 6 15 15 4 4 5 5 15 15 7 7 16 16 3 3 5 5 16 16 3 3 4 4 17 17 3 3 9 9 3 3 8 8 4 4 18 18 6 6 6 12 12 12 6 6 6 11 11 11 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 11 11 11 24 24 24 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 2 5 7 16 7 16 10 17 10 17 8 9 8 9 8 9 10 17 10 17 9 18 9 18 9 18 1 2 1 2 1 2 11 12 11 12 7 19 7 19 6 19 6 19 13 20 21 13 20 21 14 22 23 14 22 23 14 24 25 14 24 25 14 24 25 13 26 27 13 26 27 13 26 27 12 26 27 12 26 27 12 26 0.1545 -179.9832 -0.7112 143.5207 -142.371 1.8609 -19.2068 -164.2525 133.2503 -11.7954 -179.4844 0.6496 114.7054 -65.1605 -36.5181 143.616 20.0087 162.0709 -132.3427 9.7195 0.5343 -177.2466 64.628 -113.1529 -144.7923 37.4267 -156.5879 23.259 131.3957 -48.7574 -10.8531 168.9938 -1.4084 179.6796 178.4304 -0.4817 -0.3419 175.7986 179.7951 -4.0644 -0.1282 -176.1879 177.5745 1.5148 -169.1493 -46.1775 72.5613 9.9151 132.8869 -108.3743 -166.8292 -43.497 75.5451 14.1116 137.4438 -103.5141 -30.0435 87.0576 -152.7582 -152.6339 -35.5328 84.6514 88.2482 -154.6507 -34.4665 -32.5447 84.7314 -154.9613 -155.7297 -38.4536 81.8537 84.891 -157.8329 -37.5256 38.8345 -78.5189 161.0988 -78.3454 164.3011 43.9189 161.3656 44.0122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,4,3,5,10,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.3,14.1/rA:28OO1CCCC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6s7;s1s2s5;s8;s8;s11;s12s13;s3;s4;s5;s7;s9;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229768 0.000000 3.704658 3.229391 0.000000 3.682133 3.252246 1.541385 0.000000 2.319283 2.474379 1.535136 1.538561 0.000000 4.361646 3.080400 1.502241 2.426716 2.606418 0.000000 4.336066 3.121302 2.415893 1.496760 2.606959 2.344819 0.000000 5.080505 3.751764 2.534919 3.732463 3.649164 1.340476 3.631811 0.000000 4.682139 3.038681 2.392703 2.343686 3.042787 1.483083 1.349991 2.531720 0.000000 1.389489 1.206570 2.643419 2.646050 1.479533 3.071006 3.077042 3.902270 3.298728 0.000000 5.401244 4.573906 3.082675 4.561884 4.152462 2.522428 4.851479 1.505820 3.928952 4.496121 0.000000 6.157968 4.461785 3.940067 4.919442 4.956040 2.524753 4.422287 1.504977 3.103686 4.946195 2.471223 0.000000 6.557190 5.534387 4.566758 5.988252 5.575992 3.738144 6.064494 2.442383 4.954593 5.687217 1.540882 2.471767 0.000000 7.099511 5.629454 4.951419 6.158267 6.022289 3.736861 5.860119 2.440732 4.580380 6.034871 2.473011 1.540535 1.541489 0.000000 4.337006 4.193824 1.086840 2.332142 2.263632 2.223470 3.372176 2.874107 3.317759 3.494220 2.948118 4.348932 4.481012 5.095347 0.000000 4.294493 4.220469 2.336510 1.086938 2.263771 3.389264 2.220497 4.665119 3.257986 3.491838 5.386882 5.876104 6.859156 7.076649 2.768801 0.000000 2.321899 3.314172 2.254307 2.253863 1.106600 3.563758 3.561069 4.500040 4.111412 2.142777 4.720044 5.890699 6.180549 6.823910 2.545342 2.539247 0.000000 4.857888 3.674137 3.441391 2.249494 3.396639 3.391029 1.074532 4.638441 2.183337 3.716549 5.909161 5.273793 7.076579 6.763037 4.363969 2.623121 4.249601 0.000000 5.453222 3.527861 3.417233 3.391404 4.052197 2.240938 2.176131 2.860443 1.077480 4.072289 4.361566 2.872977 5.102378 4.407890 4.291797 4.258415 5.141606 2.661901 0.000000 4.645870 4.184553 3.009949 4.496409 3.730312 2.836681 5.000564 2.166818 4.264937 3.961392 1.105751 3.266981 2.199651 3.333863 2.875101 5.319977 4.141119 6.059164 4.832101 0.000000 5.927996 5.312353 3.132197 4.623873 4.391298 2.888120 5.088449 2.156656 4.304517 5.050399 1.106638 3.190524 2.197272 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0.72444 0.61576 0.88780 0.88046 0.89466 0.14202 0.14367 0.17601 0.51745 0.22798 0.51693 0.22548 0.50622 0.20675 0.52169 0.22707 0.52279 0.23052 0.51229 0.24972 0.51195 0.26424 0.51332 0.25536 0.50988 0.25070 0.51673 0.25795 0.51742 0.26157 0.51712 0.26043 0.51715 0.25976 0.47504 0.15571 -0.7998 0.1556 -1.2878 1.5239 -76.5896 -79.1846 -81.0920 -0.7685 -0.9441 0.9251 2.3658 -0.2292 -2.1366 -0.7685 -0.9441 0.9251 18.7626 31.1872 -21.6494 19.9879 2.9877 3.2305 7.5036 6.3084 15.6877 12.2337 -2632.9826 -762.8321 -481.4234 10.0712 40.8036 38.5275 31.7575 -17.0902 7.6746 -521.6276 -488.2091 -193.5986 50.1197 38.2462 15.0989 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,4,3,5,10,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.3,14.1/rA:28OO1CCCC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6s7;s1s2s5;s8;s8;s11;s12s13;s3;s4;s5;s7;s9;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326311 0.000000 3.826041 3.197568 0.000000 3.726430 3.311520 1.533133 0.000000 2.368744 2.473403 1.561616 1.581705 0.000000 4.528753 3.061066 1.509964 2.428286 2.653336 0.000000 4.376898 3.219916 2.412756 1.497826 2.650619 2.346423 0.000000 5.323932 3.731054 2.561192 3.758039 3.716034 1.367945 3.664116 0.000000 4.783205 3.079922 2.398010 2.360862 3.092585 1.473042 1.372668 2.546651 0.000000 1.418995 1.253391 2.684709 2.702434 1.479387 3.160885 3.160638 4.022757 3.391524 0.000000 5.685423 4.529726 3.129579 4.603926 4.223562 2.572392 4.902019 1.528181 3.966019 4.607575 0.000000 6.434949 4.491383 3.992749 4.978509 5.055373 2.576961 4.492426 1.527499 3.152619 5.109788 2.489608 0.000000 6.788333 5.401319 4.601913 6.013823 5.610576 3.762966 6.088537 2.440384 4.957366 5.736589 1.554458 2.436593 0.000000 7.453574 5.701876 4.956608 6.168416 6.105671 3.755745 5.895488 2.434252 4.605006 6.227811 2.441859 1.553497 1.551858 0.000000 4.442137 4.141126 1.093856 2.310522 2.253377 2.258528 3.375104 2.921838 3.345900 3.503917 3.009663 4.422106 4.561919 5.095537 0.000000 4.265172 4.282634 2.318957 1.093597 2.263539 3.399505 2.259905 4.689533 3.309287 3.509554 5.411895 5.942247 6.884717 7.067629 2.714750 0.000000 2.406780 3.337608 2.251108 2.248288 1.093710 3.586492 3.565217 4.550639 4.131698 2.150370 4.783694 5.973932 6.222545 6.888469 2.490557 2.467206 0.000000 4.849512 3.788911 3.463617 2.287257 3.452823 3.401845 1.092476 4.675568 2.201263 3.790024 5.970686 5.339268 7.101923 6.803025 4.395347 2.719638 4.275324 0.000000 5.527299 3.537770 3.447035 3.415175 4.096562 2.268143 2.193693 2.913101 1.093032 4.144054 4.435430 2.957536 5.133766 4.491227 4.359518 4.325307 5.163788 2.648114 0.000000 4.948838 4.153349 2.999022 4.495515 3.759004 2.865075 5.029337 2.201146 4.293606 4.062258 1.105739 3.337320 2.231749 3.401459 2.832899 5.278630 4.164433 6.103381 4.901976 0.000000 6.297351 5.345741 3.281628 4.751732 4.568802 2.986928 5.194705 2.176409 4.380291 5.246400 1.111153 3.151366 2.199460 2.926977 2.833326 5.387630 4.993260 6.269404 4.934966 1.778141 0.000000 7.015648 4.996882 4.337763 5.082175 5.476578 2.867726 4.358764 2.206967 3.014087 5.627388 3.366301 1.105237 3.408601 2.232870 4.818387 5.981989 6.442053 5.073599 2.575796 4.271166 3.802134 0.000000 6.183897 4.074204 4.411593 5.279088 5.182793 3.003839 4.676243 2.168457 3.353418 4.915515 3.105705 1.109930 2.886361 2.194835 5.003004 6.321622 6.151222 5.432496 2.994075 3.706311 3.979968 1.779392 0.000000 6.507430 5.112516 4.967270 6.330643 5.713047 4.139805 6.375476 2.911615 5.256404 5.564863 2.192315 2.819585 1.106787 2.188575 5.059859 7.270824 6.331950 7.355080 5.381009 2.443043 3.078610 3.891403 2.838270 0.000000 7.603078 6.398965 5.353656 6.826073 6.404167 4.676885 7.021352 3.393241 5.936451 6.631538 2.228872 3.423753 1.104240 2.229985 5.117140 7.616046 6.897181 8.058376 6.154188 2.776498 2.442353 4.289828 3.941572 1.785768 0.000000 8.142279 6.469280 5.223566 6.416381 6.547465 4.102922 6.175789 2.886469 4.935610 6.882766 2.829625 2.194323 2.191462 1.107247 5.216188 7.209136 7.284088 7.076068 4.855180 3.901502 2.893105 2.461782 3.084860 3.090971 2.484385 0.000000 8.156741 6.291981 5.950538 7.110408 7.003728 4.682130 6.717782 3.395361 5.379514 6.960375 3.426983 2.227591 2.228954 1.104257 6.154812 8.051077 7.820106 7.560280 5.092458 4.276286 3.976709 2.759242 2.450182 2.479100 2.724110 1.786246 0.000000 0.995779 2.373737 4.595349 4.517074 3.228025 5.068297 4.936721 5.752903 5.229722 1.969172 6.147401 6.697525 7.083196 7.721507 5.278546 5.133196 3.389940 5.327006 5.824799 5.415742 6.878703 7.306285 6.285241 6.660872 7.932608 8.506107 8.314781 0.000000 1.2128503 0.4350623 0.3903326 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= 165 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5945 LenP2D= 20352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.30D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.952865463439 -614.963567538940 -0.010702075502 -615.160630843844 -0.197063304904 -615.008391024584 0.152239819261 -615.234709231291 -0.226318206707 -615.253598080234 -0.018888848943 -615.254296829483 -0.000698749249 -615.254412747629 -0.000115918146 -615.254422963514 -0.000010215885 -615.254391741868 0.000031221646 -615.254391224658 0.000000517211 -615.254392066972 -0.000000842314 -615.254392072702 -0.000000005730 -615.254392097444 -0.000000024742 -615.254392098905 -0.000000001460 -615.254392098951 -0.000000000047 -615.254392098979 -0.000000000027 -615.254392098983 -0.000000000005 -615.254392099 18 6.128565735356e+02 -3.191163892407e+03 1.084839943469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14654201e-01 6.12289985e-02 -5.06669123e-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 8 8 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 0.021117558 0.021253876 -0.017321967 -0.036712788 -0.023098949 0.060274639 -0.005325939 -0.007057973 0.000391753 -0.004114681 -0.008899925 -0.001530839 0.010974144 0.014941637 -0.005470439 0.028205378 -0.017127623 0.002608732 0.008323851 0.001253905 -0.011407945 -0.015537112 0.004834917 -0.000067736 -0.020002673 0.008027379 -0.002738813 0.024707614 0.015823886 -0.043113731 0.002288633 0.005739396 -0.007018502 -0.000659806 -0.004348127 0.010829174 -0.004755007 0.008986246 -0.002020261 -0.009067580 -0.003473676 0.003229508 0.002996821 0.002231148 -0.005600451 0.002821021 0.002088931 -0.005637447 -0.004926151 -0.005257355 0.005216536 0.006461989 -0.008031123 0.007914474 -0.002456316 -0.004221003 0.010704105 0.000903608 0.000359984 -0.001651400 0.000251372 -0.000458076 -0.002154552 0.000413766 -0.001260959 0.001218243 -0.000212836 -0.000068246 0.000170679 0.000888702 0.000531273 0.000774281 -0.001658073 0.001124122 -0.001111173 -0.000048308 -0.001175051 -0.001170598 -0.001695562 0.000141602 0.001127764 -0.003181621 -0.002860216 0.003555966 0.060274639 0.012432939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -615.268077279394 -615.268116572358 -0.000039292964 -615.268116726673 -0.000000154314 -615.268116766386 -0.000000039713 -615.268116837306 -0.000000070920 -615.268116852364 -0.000000015058 -615.268116852459 -0.000000000094 -615.268116852474 -0.000000000015 -615.268116852493 -0.000000000019 -615.268116852 9 6.122017334971e+02 -3.170801675592e+03 1.075035440593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.794987 -18.751326 -10.024792 -9.928149 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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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85935 0.95445 0.89652 1.16996 1.11298 1.15211 0.42068 0.35897 0.38280 1.13254 0.85915 0.97767 0.85052 1.11461 1.17520 1.08497 0.36929 0.42151 0.25218 1.17425 0.81409 0.73022 0.59928 0.82392 0.88771 0.93317 0.03114 0.13227 0.23132 1.17431 0.81416 0.73719 0.55233 0.90799 0.80305 0.91491 0.13665 0.05001 0.15810 1.17422 0.81419 0.72915 0.58656 0.90161 0.84816 0.90502 0.12199 0.07927 0.15547 1.17435 0.81384 0.74658 0.49363 0.90892 0.84580 0.84900 -0.09325 0.07275 -0.11514 1.17443 0.81414 0.75394 0.51307 0.91204 0.83217 0.84457 0.10297 0.20750 0.09074 1.17447 0.81382 0.75386 0.43519 0.90881 0.80647 0.82557 -0.13715 0.06460 0.06693 1.17445 0.81398 0.75900 0.55742 0.90253 0.80578 0.88591 0.10004 0.18967 0.17971 1.17468 0.81393 0.80683 0.25533 0.75498 0.77847 0.89278 0.11186 0.12759 0.11922 1.17427 0.81419 0.72298 0.66369 0.88109 0.89301 0.89815 0.13980 0.19256 0.16682 1.17427 0.81420 0.72290 0.65931 0.85227 0.92193 0.89920 0.10246 0.23200 0.16372 1.17432 0.81424 0.72421 0.62879 0.86921 0.88716 0.89281 0.13348 0.12960 0.18510 1.17432 0.81424 0.72430 0.62743 0.88173 0.86953 0.89734 0.13599 0.11518 0.19453 0.51508 0.23319 0.51410 0.22887 0.51201 0.20426 0.51386 0.24425 0.51510 0.24595 0.51208 0.25363 0.50935 0.27174 0.51295 0.25917 0.50834 0.25865 0.51399 0.27271 0.51526 0.26540 0.51422 0.27737 0.51516 0.26361 0.47505 0.15397 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 O O 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 -0.440217 -0.237650 -0.357391 -0.248707 -0.315627 0.303513 -0.245568 0.287430 -0.368477 0.164332 -0.546565 -0.542254 -0.438929 -0.434588 0.251729 0.257029 0.283734 0.241890 0.238959 0.234287 0.218906 0.227886 0.233012 0.213298 0.219341 0.208415 0.221228 0.370986 0.00000 -3.45454187e-01 -4.15130967e-02 -5.19052288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8781 -0.1055 -1.3193 1.5883 -77.2291 -80.2594 -80.2482 -1.1430 -0.6505 0.0989 2.0165 -1.0139 -1.0026 -1.1430 -0.6505 0.0989 12.6969 28.5291 -19.9799 19.7768 3.2371 6.7012 8.7860 3.5378 14.1580 12.4929 -2770.5255 -785.0253 -466.1991 -18.0412 53.5068 18.2832 26.6285 -12.7028 5.0700 -544.8766 -495.9900 -192.9374 53.6570 41.9813 7.0276 0 -615.2681169 8.991E-9 5.415E-5 1.4992079,-0.753788,-0.74542,-0.8497635,-0.4836442,0.0735625 C01[X(C12H14O2)] -0.3454542 -0.0415131 -0.5190523 @ -0.000070357 -0.000035357 0.000072397 -0.000000161 0.000049670 0.000003607 -0.000074403 -0.000014108 -0.000038117 0.000034911 -0.000192104 0.000019493 0.000016916 0.000238919 0.000095870 -0.000088613 0.000043562 -0.000008890 -0.000003389 0.000021041 -0.000006287 0.000026091 -0.000000209 -0.000031788 0.000045453 -0.000009162 0.000052653 0.000079478 -0.000094689 -0.000108555 0.000055076 0.000021838 0.000043684 0.000011866 -0.000073869 -0.000011460 -0.000067598 -0.000045748 -0.000123695 -0.000006622 0.000094810 0.000127753 0.000023575 -0.000006209 0.000011566 -0.000016548 0.000036148 -0.000003419 -0.000011334 -0.000040501 -0.000037785 -0.000037371 0.000015731 0.000001681 0.000016173 -0.000002240 -0.000017428 -0.000007736 -0.000010944 0.000003330 -0.000014969 -0.000017392 0.000011785 -0.000002744 0.000023340 -0.000015930 0.000006678 0.000023606 -0.000002456 0.000024832 0.000017811 0.000030880 0.000025148 -0.000013056 0.000021651 -0.000000092 -0.000032075 -0.000032944 0.000024409 -0.000000538 -0.000025193 0.000011330 0.000001724 -0.000032405 176.12719999999996 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,4,3,5,10,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.3,14.1/rA:28OO1CCCC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6s7;s1s2s5;s8;s8;s11;s12s13;s3;s4;s5;s7;s9;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000179152 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,4,3,5,10,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.3,14.1/rA:28OO1CCCC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6s7;s1s2s5;s8;s8;s11;s12s13;s3;s4;s5;s7;s9;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25317.inp" -scrdir="/scratch/" chk=000179152-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 000179152 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 16 16 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 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 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 (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| 0.000222 0.000059 0.011014 0.003349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.262579e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.2963792167 168 392 168 51 51 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 28 28 28 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,4,3,5,10,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.3,14.1/rA:28OO1CCCC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6s7;s1s2s5;s8;s8;s11;s12s13;s3;s4;s5;s7;s9;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326312 0.000000 3.826042 3.197568 0.000000 3.726431 3.311520 1.533133 0.000000 2.368745 2.473403 1.561616 1.581705 0.000000 4.528753 3.061066 1.509963 2.428286 2.653336 0.000000 4.376898 3.219916 2.412755 1.497826 2.650619 2.346422 0.000000 5.323933 3.731054 2.561191 3.758039 3.716034 1.367946 3.664116 0.000000 4.783206 3.079922 2.398009 2.360863 3.092585 1.473042 1.372669 2.546650 0.000000 1.418995 1.253392 2.684709 2.702434 1.479387 3.160885 3.160638 4.022757 3.391524 0.000000 5.685423 4.529726 3.129579 4.603925 4.223562 2.572392 4.902018 1.528181 3.966018 4.607575 0.000000 6.434950 4.491383 3.992749 4.978510 5.055373 2.576962 4.492427 1.527499 3.152618 5.109788 2.489608 0.000000 6.788333 5.401319 4.601913 6.013823 5.610576 3.762966 6.088537 2.440384 4.957365 5.736589 1.554458 2.436593 0.000000 7.453575 5.701876 4.956608 6.168416 6.105671 3.755746 5.895488 2.434252 4.605005 6.227811 2.441860 1.553497 1.551858 0.000000 4.442138 4.141127 1.093857 2.310522 2.253377 2.258528 3.375104 2.921838 3.345900 3.503918 3.009662 4.422106 4.561919 5.095537 0.000000 4.265173 4.282634 2.318957 1.093596 2.263539 3.399505 2.259905 4.689534 3.309287 3.509554 5.411894 5.942247 6.884717 7.067630 2.714750 0.000000 2.406780 3.337607 2.251108 2.248288 1.093710 3.586492 3.565217 4.550639 4.131698 2.150369 4.783693 5.973932 6.222545 6.888469 2.490557 2.467207 0.000000 4.849513 3.788910 3.463616 2.287257 3.452823 3.401844 1.092476 4.675568 2.201263 3.790025 5.970685 5.339267 7.101922 6.803024 4.395347 2.719638 4.275324 0.000000 5.527300 3.537770 3.447034 3.415175 4.096562 2.268143 2.193694 2.913102 1.093032 4.144055 4.435430 2.957536 5.133766 4.491227 4.359518 4.325307 5.163788 2.648114 0.000000 4.948838 4.153349 2.999023 4.495515 3.759004 2.865074 5.029337 2.201146 4.293606 4.062258 1.105739 3.337320 2.231749 3.401459 2.832900 5.278630 4.164433 6.103380 4.901976 0.000000 6.297351 5.345741 3.281628 4.751731 4.568801 2.986927 5.194704 2.176408 4.380290 5.246400 1.111153 3.151366 2.199461 2.926978 2.833325 5.387629 4.993260 6.269402 4.934966 1.778142 0.000000 7.015648 4.996882 4.337762 5.082175 5.476577 2.867725 4.358763 2.206967 3.014086 5.627388 3.366300 1.105237 3.408600 2.232870 4.818386 5.981989 6.442052 5.073598 2.575796 4.271166 3.802133 0.000000 6.183898 4.074204 4.411593 5.279088 5.182793 3.003839 4.676243 2.168457 3.353418 4.915515 3.105705 1.109930 2.886361 2.194835 5.003004 6.321622 6.151222 5.432495 2.994075 3.706311 3.979968 1.779392 0.000000 6.507430 5.112517 4.967270 6.330644 5.713047 4.139806 6.375477 2.911616 5.256404 5.564863 2.192316 2.819585 1.106787 2.188575 5.059859 7.270825 6.331951 7.355080 5.381010 2.443043 3.078610 3.891403 2.838271 0.000000 7.603078 6.398965 5.353657 6.826073 6.404167 4.676886 7.021353 3.393241 5.936451 6.631539 2.228873 3.423753 1.104241 2.229986 5.117140 7.616047 6.897181 8.058376 6.154188 2.776498 2.442354 4.289828 3.941572 1.785767 0.000000 8.142279 6.469280 5.223566 6.416381 6.547464 4.102922 6.175789 2.886469 4.935609 6.882766 2.829625 2.194323 2.191462 1.107247 5.216187 7.209136 7.284088 7.076067 4.855180 3.901502 2.893105 2.461782 3.084859 3.090971 2.484385 0.000000 8.156741 6.291981 5.950538 7.110407 7.003727 4.682130 6.717782 3.395361 5.379513 6.960375 3.426983 2.227590 2.228954 1.104256 6.154812 8.051077 7.820105 7.560279 5.092457 4.276286 3.976709 2.759242 2.450182 2.479100 2.724110 1.786246 0.000000 0.995779 2.373737 4.595349 4.517074 3.228025 5.068296 4.936720 5.752903 5.229722 1.969172 6.147401 6.697525 7.083196 7.721507 5.278547 5.133196 3.389939 5.327006 5.824799 5.415742 6.878703 7.306285 6.285241 6.660873 7.932608 8.506107 8.314780 0.000000 C12H14O2 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,11,12,9,7,8,6,4,3,5,10,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,12.3,14.1/rA:28OO1CCCC3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6s7;s1s2s5;s8;s8;s11;s12s13;s3;s4;s5;s7;s9;s11;s11;s12;s12;s13;s13;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2128503 0.4350623 0.3903326 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= 6328 NPrTT= 32214 LenC2= 5945 LenP2D= 20352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.30D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -614.975846641953 -614.944001513951 0.031845128002 -615.145774060019 -0.201772546068 -614.963226497957 0.182547562062 -615.243082050025 -0.279855552068 -615.266524721673 -0.023442671648 -615.267875453086 -0.001350731413 -615.268144080873 -0.000268627787 -615.268169571670 -0.000025490798 -615.268171098181 -0.000001526511 -615.268122446673 0.000048651508 -615.268122421083 0.000000025590 -615.268122682974 -0.000000261891 -615.268122739028 -0.000000056054 -615.268122751047 -0.000000012019 -615.268122752540 -0.000000001493 -615.268122752579 -0.000000000039 -615.268122752579 0.000000000000 -615.268122752586 -0.000000000007 -615.268122753 19 6.122017004431e+02 -3.170801581748e+03 1.075035379336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 4.85D+02 1.85D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 1.91D+02 3.10D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 5.62D-01 5.97D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 2.35D-04 1.59D-03. 52 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 2.96D-08 1.50D-05. 4 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 2.95D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 1.26D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.484 8.331 118.831 6.654 -4.142 107.998 352.965 29.651 205.494 27.373 -8.177 198.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1363.500S Sun Oct 8 05:22:09 2017 -18.79499 -18.75133 -10.02479 -9.92815 -9.92555 -9.92124 -9.90619 -9.90134 -9.89911 -9.89673 -9.89565 -9.89368 -9.89221 -9.89197 -0.99817 -0.91895 -0.82097 -0.76258 -0.70872 -0.66648 -0.64316 -0.62401 -0.59814 -0.53099 -0.52188 -0.50727 -0.48626 -0.48397 -0.45337 -0.42306 -0.42266 -0.41619 -0.38842 -0.38083 -0.37259 -0.36726 -0.35207 -0.33999 -0.33519 -0.31976 -0.31521 -0.30126 -0.29775 -0.29451 -0.28208 -0.28042 -0.27852 -0.25849 -0.24160 -0.21193 -0.17688 -0.06525 -0.03031 0.02976 0.05317 0.08249 0.08779 0.09914 0.10609 0.11243 0.11290 0.12688 0.13108 0.13462 0.13890 0.14639 0.15263 0.15999 0.17420 0.18356 0.18710 0.19192 0.19781 0.20200 0.21227 0.21665 0.22335 0.22860 0.24546 0.26028 0.26809 0.27649 0.28035 0.29582 0.30576 0.30904 0.31951 0.32434 0.33016 0.34095 0.34782 0.35498 0.36212 0.38303 0.38702 0.39088 0.39724 0.40050 0.41159 0.42192 0.42597 0.42974 0.44235 0.45406 0.46453 0.48258 0.49391 0.50106 0.51066 0.52650 0.53837 0.55118 0.57530 0.58045 0.59318 0.62103 0.63606 0.66545 0.67394 0.70127 0.71435 0.74793 0.77119 0.79149 0.83775 0.84887 0.90319 0.90843 0.92319 0.93354 0.94123 0.95421 0.97578 0.99458 1.00196 1.02152 1.02800 1.06323 1.07539 1.09473 1.11500 1.13818 1.16668 1.18657 1.20935 1.26352 1.27934 1.29702 1.34011 1.37216 1.41295 1.43768 1.58385 1.73942 22.33977 22.44989 22.51468 22.55780 22.57528 22.61786 22.62526 22.64596 22.65824 22.68343 22.72992 22.84136 41.46433 41.55717 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 O O 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 -0.440218 -0.237649 -0.357453 -0.248747 -0.315584 0.303503 -0.245556 0.287417 -0.368503 0.164326 -0.546610 -0.542233 -0.438901 -0.434557 0.251766 0.257045 0.283726 0.241892 0.238972 0.234313 0.218924 0.227886 0.233010 0.213291 0.219330 0.208407 0.221221 0.370984 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 O O C C C C C C C C C C C C -0.069234 -0.237649 -0.105687 0.008298 -0.031858 0.303503 -0.003665 0.287417 -0.129532 0.164326 -0.093373 -0.081337 -0.006281 -0.004929 0.00000 -3.50203292e-01 2.32116476e-02 5.16990198e-01 1.82484003e+02 8.33106144e+00 1.18831168e+02 6.65392158e+00 -4.14216593e+00 1.07997730e+02 -7.2941 -0.0008 -0.0007 0.0004 6.1789 10.6338 38.1422 55.7318 82.6445 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 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 38.0031 55.7226 82.6211 88.1505 131.9570 165.9162 201.1907 241.7089 284.5709 336.6894 376.3820 423.1188 435.5268 466.5232 560.5060 581.4409 599.4949 659.6947 694.1453 714.8893 734.8347 756.7831 770.1392 790.1909 809.5704 836.7961 858.5371 896.5462 903.3480 906.6034 923.8691 935.6407 960.3244 968.1733 988.6368 1016.3065 1019.1761 1027.3835 1050.4828 1078.0444 1101.0222 1121.9982 1149.0703 1150.3685 1173.9517 1209.1135 1219.4952 1234.9688 1243.4974 1269.2882 1285.2644 1298.8110 1305.2763 1313.0115 1317.3220 1352.5088 1401.4770 1451.0313 1451.7413 1471.7657 1481.5332 1560.9370 1654.3926 1686.1975 2952.5272 2965.8964 2994.1380 2997.3594 3032.2015 3040.5239 3062.0333 3075.1950 3135.9696 3141.7386 3158.7767 3165.2591 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