Gaussian 09 GINC-KIMIK2108 CBGUSER 000156382 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:28OO1O1ONCCCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s8;s9s10;s2s5s6;s3s5s7;s6;s7;s8;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-837.inp" -scrdir="/scratch/" chk=000156382.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156382 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 14 15 15 15 8 9 12 13 5 28 12 13 7 8 12 14 9 13 15 10 16 11 17 11 18 19 20 21 22 23 24 25 26 27 1.4535 1.4534 1.2225 1.2226 1.3827 0.9724 1.3593 1.3591 1.5613 1.5437 1.5252 1.524 1.5436 1.5252 1.524 1.5286 1.0931 1.5286 1.0932 1.5307 1.0966 1.0919 1.0919 1.0965 1.0961 1.0933 1.0962 1.0962 1.0933 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 8 5 4 4 12 7 7 7 8 8 12 6 6 6 9 9 13 1 1 1 6 6 10 1 1 1 7 7 11 8 8 8 11 11 18 9 9 9 10 10 20 2 2 5 3 3 5 6 6 6 22 22 23 7 7 7 25 25 26 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 28 12 13 13 8 12 14 12 14 14 9 13 15 13 15 15 6 10 16 10 16 16 7 11 17 11 17 17 11 18 19 18 19 19 10 20 21 20 21 21 5 6 6 5 7 7 22 23 24 23 24 24 25 26 27 26 27 27 97.1664 100.8924 121.3838 121.3947 117.2215 101.5604 104.4177 117.4985 109.3431 114.9983 108.308 101.5564 104.4056 117.497 109.3401 115.0157 108.3083 101.3066 99.796 111.0333 113.14 115.1274 114.4394 101.3068 99.8039 111.0347 113.1406 115.126 114.4331 102.2586 110.1166 114.3034 108.9968 113.4396 107.6007 102.2624 114.305 110.1206 113.4331 109.0035 107.5924 127.929 125.2146 106.8421 127.9224 125.2103 106.8528 110.7254 112.6605 111.1155 107.5542 107.0129 107.5204 111.1249 112.6618 110.7154 107.5268 107.0139 107.5458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 9 9 9 8 8 8 28 28 4 4 13 13 4 4 12 12 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 7 7 7 8 8 8 12 12 12 6 6 6 13 13 13 15 15 15 6 6 9 9 15 15 6 6 6 9 9 9 13 13 13 1 1 1 6 6 6 16 16 16 1 1 1 7 7 7 17 17 17 8 8 8 18 18 18 19 19 19 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 9 9 9 5 5 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 10 16 7 11 17 12 13 2 6 2 6 3 7 3 7 9 13 15 9 13 15 9 13 15 1 10 16 1 10 16 1 10 16 2 5 2 5 2 5 22 23 24 22 23 24 22 23 24 1 11 17 1 11 17 1 11 17 3 5 3 5 3 5 25 26 27 25 26 27 25 26 27 11 18 19 11 18 19 11 18 19 10 20 21 10 20 21 10 20 21 9 20 21 9 20 21 9 20 21 57.6133 -58.5677 -179.6464 -57.6266 58.5575 179.634 90.0091 -90.0054 6.6958 -174.6379 -173.2903 5.376 -6.7251 174.6205 173.261 -5.3934 -0.0161 113.6573 -126.3873 -113.6983 -0.0249 119.9306 126.3367 -119.9899 -0.0345 -34.751 71.1595 -154.6218 75.1963 -178.8933 -44.6746 -162.7302 -56.8197 77.399 175.8409 -2.8715 67.8091 -110.9033 -58.1991 123.0885 -175.1444 -54.652 66.0744 -55.673 64.8193 -174.4543 66.9577 -172.55 -51.8236 34.7825 -71.1372 154.6546 -75.1484 178.9319 44.7237 162.7676 56.8479 -77.3603 -175.787 2.9139 -67.7664 110.9345 58.2618 -123.0373 -66.0584 54.6839 175.1594 174.4622 -64.7955 55.68 51.8231 172.5654 -66.9591 35.2942 -80.4489 158.3029 -71.573 172.684 51.4357 153.8837 38.1407 -83.1076 -35.2696 -158.2738 80.4847 71.602 -51.4022 -172.6437 -153.8628 83.133 -38.1085 -0.0173 123.5743 -116.5798 116.5361 -119.8724 -0.0264 -123.6079 -0.0163 119.8296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6786 NPrTT= 34807 LenC2= 6498 LenP2D= 22804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.04D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00402 0.00449 0.00758 0.01097 0.01148 0.01524 0.01550 0.02249 0.02975 0.03055 0.03180 0.03297 0.04011 0.04196 0.04700 0.05142 0.05474 0.05475 0.05573 0.05687 0.05689 0.05731 0.05914 0.06000 0.06371 0.06678 0.06713 0.07821 0.07863 0.08969 0.09390 0.09563 0.10861 0.11164 0.13839 0.15831 0.15894 0.16000 0.16000 0.16000 0.16012 0.16061 0.18962 0.20417 0.22446 0.23959 0.24120 0.24984 0.25075 0.26481 0.26867 0.27603 0.28832 0.29090 0.29761 0.29985 0.30412 0.31586 0.33146 0.34067 0.34104 0.34108 0.34119 0.34137 0.34326 0.34437 0.34446 0.34453 0.34528 0.34589 0.34774 0.43587 0.50763 0.51572 0.52695 0.94059 0.94280 RFO step: Lambda=-9.14129138D-08. 1 2 0.00052420 0.00000022 0.00000207 0.00000206 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 A56 A57 A58 A59 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.82657 2.82658 2.35941 2.35941 2.69160 1.88535 2.67844 2.67843 3.01132 2.97844 2.91406 2.90987 2.97843 2.91407 2.90986 2.93174 2.07604 2.93174 2.07604 2.96926 2.08311 2.08291 2.08291 2.08311 2.08635 2.08298 2.08731 2.08731 2.08298 2.08635 1.66342 1.85088 2.11870 2.11871 2.01884 1.76795 1.83526 2.05724 1.87636 2.01273 1.89860 1.76795 1.83525 2.05723 1.87635 2.01275 1.89859 1.76838 1.78524 1.90550 1.94898 1.99065 2.03249 1.76838 1.78524 1.90550 1.94898 1.99065 2.03250 1.77846 1.90782 1.97774 1.93915 1.97833 1.88133 1.77846 1.97773 1.90784 1.97833 1.93916 1.88132 2.18827 2.22806 1.86650 2.18827 2.22806 1.86651 1.91644 1.95322 1.94064 1.89634 1.87589 1.87895 1.94064 1.95323 1.91644 1.87895 1.87590 1.89634 1.02838 -0.98579 3.13409 -1.02838 0.98579 -3.13409 1.69992 -1.69966 -0.20310 2.96526 -3.10064 0.06772 0.20308 -2.96526 3.10061 -0.06773 0.00000 1.95185 -2.21307 -1.95187 -0.00001 2.11825 2.21304 -2.11829 -0.00003 -0.62898 1.26024 -2.67354 1.29140 -3.10257 -0.75316 -2.87094 -0.98172 1.36769 3.13184 -0.03733 1.25822 -1.91094 -0.93247 2.18155 -3.13677 -1.02935 1.07265 -1.04775 1.05968 -3.12151 1.06105 -3.11471 -1.01272 0.62898 -1.26023 2.67354 -1.29139 3.10258 0.75317 2.87094 0.98173 -1.36768 -3.13180 0.03734 -1.25819 1.91096 0.93253 -2.18151 -1.07250 1.02949 3.13691 3.12164 -1.05955 1.04787 1.01284 3.11484 -1.06093 0.61130 -1.44172 2.74291 -1.26703 2.96314 0.86458 2.68717 0.63415 -1.46440 -0.61129 -2.74290 1.44174 1.26703 -0.86457 -2.96312 -2.68716 1.46442 -0.63413 0.00000 2.13120 -2.03039 2.03036 -2.12162 -0.00002 -2.13121 -0.00001 2.12159 0.00000 0.00000 0.00006 0.00006 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00003 -0.00003 -0.00019 -0.00010 -0.00017 -0.00017 -0.00001 0.00001 0.00007 -0.00006 0.00001 0.00006 -0.00006 0.00000 -0.00001 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-0.00024 -0.00022 -0.00025 -0.00023 -0.00003 -0.00001 0.00011 0.00002 0.00003 0.00016 -0.00001 0.00001 0.00014 0.00031 0.00032 0.00028 0.00029 0.00030 0.00032 0.00026 0.00028 0.00025 0.00024 0.00026 0.00023 0.00023 0.00025 0.00022 0.00000 0.00008 0.00019 -0.00001 0.00008 0.00019 0.00006 0.00014 0.00026 0.00000 -0.00019 -0.00008 0.00000 -0.00019 -0.00008 -0.00006 -0.00026 -0.00015 0.00000 0.00025 0.00012 -0.00011 0.00014 0.00000 -0.00024 0.00000 -0.00013 0.00002 0.00001 0.00008 0.00008 0.00004 0.00008 0.00011 0.00011 0.00006 -0.00008 0.00009 -0.00010 -0.00007 0.00008 -0.00010 -0.00001 0.00002 -0.00002 0.00002 0.00005 0.00002 0.00004 0.00004 0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00001 0.00003 0.00004 -0.00011 -0.00011 -0.00001 0.00001 0.00001 0.00005 -0.00016 0.00000 0.00007 0.00000 0.00001 0.00005 -0.00017 -0.00001 0.00008 -0.00012 0.00021 0.00001 -0.00019 -0.00010 0.00019 -0.00012 0.00021 0.00001 -0.00019 -0.00010 0.00019 0.00000 -0.00001 -0.00006 0.00004 -0.00007 0.00009 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-0.00013 0.00002 -0.00003 0.00007 -0.00006 -0.00012 -0.00002 -0.00015 -0.00013 -0.00003 -0.00016 -0.00092 -0.00085 -0.00084 -0.00077 -0.00080 -0.00073 -0.00065 -0.00073 -0.00076 -0.00058 -0.00066 -0.00069 -0.00073 -0.00081 -0.00083 0.00003 -0.00007 0.00006 0.00011 0.00002 0.00015 0.00012 0.00002 0.00015 0.00086 0.00085 0.00078 0.00077 0.00073 0.00072 0.00073 0.00070 0.00062 0.00067 0.00064 0.00056 0.00082 0.00079 0.00071 -0.00017 -0.00013 -0.00009 -0.00007 -0.00003 0.00001 0.00015 0.00019 0.00024 0.00016 0.00007 0.00011 0.00006 -0.00003 0.00001 -0.00017 -0.00026 -0.00022 0.00001 0.00016 0.00013 -0.00010 0.00006 0.00002 -0.00013 0.00002 -0.00001 2.82650 2.82650 2.35945 2.35946 2.69145 1.88534 2.67838 2.67837 3.01138 2.97837 2.91421 2.90970 2.97837 2.91421 2.90970 2.93173 2.07605 2.93173 2.07605 2.96936 2.08314 2.08296 2.08296 2.08314 2.08638 2.08302 2.08733 2.08733 2.08302 2.08638 1.66349 1.85074 2.11860 2.11860 2.01889 1.76795 1.83523 2.05731 1.87619 2.01274 1.89869 1.76795 1.83522 2.05730 1.87618 2.01275 1.89869 1.76826 1.78543 1.90562 1.94882 1.99056 2.03258 1.76826 1.78542 1.90563 1.94882 1.99056 2.03258 1.77844 1.90773 1.97785 1.93915 1.97835 1.88129 1.77845 1.97785 1.90773 1.97836 1.93915 1.88128 2.18845 2.22793 1.86645 2.18845 2.22793 1.86645 1.91653 1.95313 1.94077 1.89628 1.87587 1.87891 1.94077 1.95314 1.91653 1.87891 1.87587 1.89628 1.02851 -0.98550 3.13411 -1.02851 0.98550 -3.13411 1.70030 -1.70002 -0.20222 2.96608 -3.09903 0.06927 0.20225 -2.96609 3.09906 -0.06927 0.00000 1.95166 -2.21311 -1.95167 -0.00001 2.11840 2.21310 -2.11842 -0.00001 -0.62901 1.26030 -2.67361 1.29128 -3.10259 -0.75331 -2.87107 -0.98175 1.36753 3.13092 -0.03817 1.25738 -1.91171 -0.93327 2.18082 -3.13742 -1.03008 1.07189 -1.04833 1.05902 -3.12220 1.06032 -3.11552 -1.01355 0.62901 -1.26030 2.67361 -1.29128 3.10260 0.75332 2.87106 0.98175 -1.36753 -3.13094 0.03819 -1.25741 1.91172 0.93326 -2.18079 -1.07178 1.03019 3.13754 3.12231 -1.05891 1.04844 1.01366 3.11563 -1.06021 0.61113 -1.44185 2.74282 -1.26710 2.96311 0.86459 2.68733 0.63435 -1.46417 -0.61113 -2.74283 1.44185 1.26709 -0.86461 -2.96311 -2.68733 1.46415 -0.63435 0.00000 2.13136 -2.03026 2.03026 -2.12157 0.00000 -2.13135 0.00001 2.12158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.003430 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.171228e-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 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 14 15 15 15 8 9 12 13 5 28 12 13 7 8 12 14 9 13 15 10 16 11 17 11 18 19 20 21 22 23 24 25 26 27 1.4958 1.4958 1.2485 1.2485 1.4243 0.9977 1.4174 1.4174 1.5935 1.5761 1.5421 1.5398 1.5761 1.5421 1.5398 1.5514 1.0986 1.5514 1.0986 1.5713 1.1023 1.1022 1.1022 1.1023 1.104 1.1023 1.1046 1.1046 1.1023 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A59 8 5 4 4 12 7 7 7 8 8 12 6 6 6 9 9 13 1 1 1 6 6 10 1 1 1 7 7 11 8 8 8 11 11 18 9 9 9 10 10 20 2 2 5 3 3 5 6 6 6 22 22 23 7 7 7 25 25 26 1 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 28 12 13 13 8 12 14 12 14 14 9 13 15 13 15 15 6 10 16 10 16 16 7 11 17 11 17 17 11 18 19 18 19 19 10 20 21 20 21 21 5 6 6 5 7 7 22 23 24 23 24 24 25 26 27 26 27 27 95.3068 106.0479 121.3927 121.3933 115.6708 101.296 105.1526 117.8712 107.5073 115.3207 108.7817 101.2962 105.1521 117.8706 107.507 115.322 108.7814 101.3206 102.2868 109.1772 111.6685 114.0559 116.4533 101.3205 102.2867 109.1771 111.6684 114.0561 116.4534 101.8981 109.3101 113.3163 111.1051 113.3497 107.7924 101.8982 113.3157 109.3109 113.3497 111.1054 107.7918 125.3785 127.6585 106.9428 125.3785 127.6583 106.943 109.804 111.9115 111.1907 108.6523 107.4808 107.6561 111.1905 111.9119 109.804 107.656 107.481 108.6521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 9 9 9 8 8 8 28 28 4 4 13 13 4 4 12 12 8 8 8 12 12 12 14 14 14 7 7 7 12 12 12 14 14 14 7 7 8 8 14 14 7 7 7 8 8 8 12 12 12 6 6 6 13 13 13 15 15 15 6 6 9 9 15 15 6 6 6 9 9 9 13 13 13 1 1 1 6 6 6 16 16 16 1 1 1 7 7 7 17 17 17 8 8 8 18 18 18 19 19 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 8 8 9 9 9 5 5 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 6 10 16 7 11 17 12 13 2 6 2 6 3 7 3 7 9 13 15 9 13 15 9 13 15 1 10 16 1 10 16 1 10 16 2 5 2 5 2 5 22 23 24 22 23 24 22 23 24 1 11 17 1 11 17 1 11 17 3 5 3 5 3 5 25 26 27 25 26 27 25 26 27 11 18 19 11 18 19 11 18 19 10 20 21 10 20 21 10 20 21 9 20 21 9 20 21 9 20 58.9217 -56.4817 179.57 -58.9218 56.4815 -179.5702 97.3985 -97.3834 -11.6368 169.8969 -177.6534 3.8803 11.6354 -169.8971 177.6519 -3.8807 -0.0001 111.833 -126.7995 -111.8337 -0.0005 121.3669 126.7979 -121.369 -0.0015 -36.038 72.2063 -153.1826 73.9918 -177.7639 -43.1528 -164.4927 -56.2484 78.3627 179.441 -2.1386 72.0907 -109.4889 -53.4268 124.9936 -179.7238 -58.9773 61.4582 -60.0315 60.715 -178.8495 60.7935 -178.4599 -58.0244 36.0381 -72.206 153.1827 -73.9912 177.7647 43.1534 164.493 56.2489 -78.3624 -179.4389 2.1395 -72.0887 109.4897 53.43 -124.9916 -61.45 58.9854 179.7319 178.8569 -60.7077 60.0388 58.0315 178.4669 -60.7866 35.0248 -82.6044 157.1571 -72.5955 169.7752 49.5367 153.9635 36.3343 -83.9042 -35.0244 -157.1565 82.6056 72.5957 -49.5364 -169.7742 -153.9631 83.9048 -36.333 -0.0002 122.1085 -116.3327 116.3312 -121.5601 -0.0013 -122.1096 -0.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:28OO1O1ONCCCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s8;s9s10;s2s5s6;s3s5s7;s6;s7;s8;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697443 0.000000 3.696129 4.601000 0.000000 4.336724 2.841735 2.841717 0.000000 3.181308 2.320515 2.320362 1.382705 0.000000 2.318498 2.443530 3.626869 3.648560 2.318417 0.000000 2.318367 3.626969 2.443596 3.648627 2.318453 1.561300 0.000000 1.453495 3.087954 4.422774 4.586476 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1.248545 2.478080 1.417366 2.490351 1.542057 3.410272 2.514829 4.367648 3.912268 2.399669 0.000000 3.796712 3.037860 4.848150 4.798990 3.498217 1.539836 2.684140 2.632719 3.692912 3.109397 3.799252 2.505600 3.681956 0.000000 3.796719 4.848118 3.037876 4.798976 3.498198 2.684130 1.539834 3.692916 2.632733 3.799275 3.109422 3.681935 2.505597 3.033209 0.000000 2.126914 2.895427 5.280051 4.734939 3.756915 2.258913 3.421042 1.098592 3.219542 2.265450 3.411878 2.684370 4.140763 3.094552 4.705397 0.000000 2.126915 5.280080 2.895401 4.734958 3.756924 3.421044 2.258913 3.219541 1.098592 3.411879 2.265452 4.140779 2.684370 4.705398 3.094570 4.142298 0.000000 2.796181 5.225001 6.199340 6.672437 5.491355 3.530780 4.029302 2.180150 3.159476 1.102333 2.220669 4.684713 5.255664 4.062237 4.865787 2.487300 3.997960 0.000000 3.347351 4.830426 5.902569 6.470694 5.124985 2.801564 3.427085 2.230571 3.221999 1.102228 2.248693 4.225753 4.870747 2.728323 3.854877 2.813610 4.247856 1.781177 0.000000 3.347349 5.902560 4.830419 6.470689 5.124974 3.427070 2.801551 3.221991 2.230566 2.248695 1.102229 4.870734 4.225747 3.854842 2.728340 4.247850 2.813610 2.992542 2.444984 0.000000 2.796204 6.199374 5.224992 6.672459 5.491370 4.029309 3.530783 3.159488 2.180162 2.220673 1.102333 5.255682 4.684722 4.865766 4.062259 3.997976 2.487312 2.365127 2.992532 1.781171 0.000000 4.233074 2.809574 5.697289 5.152194 4.002702 2.177612 3.613766 2.885810 4.457353 3.459946 4.491363 2.745971 4.479436 1.104049 4.129234 2.949770 5.506511 4.212173 3.017206 4.675991 5.485164 0.000000 4.101211 4.093276 5.334358 5.734026 4.365122 2.202922 2.968898 2.922701 3.746819 2.808188 3.433953 3.486138 4.256615 1.102265 2.958976 3.529237 4.770034 3.769116 2.130693 3.258521 4.481721 1.792300 0.000000 4.557995 3.259683 4.750156 4.684853 3.477221 2.195621 2.977044 3.585116 4.296661 4.126625 4.584166 2.744396 3.690344 1.104556 2.985599 4.059084 5.194544 5.125461 3.738718 4.492177 5.680628 1.780898 1.781456 0.000000 4.557978 4.750055 3.259806 4.684863 3.477211 2.976967 2.195616 4.296600 3.585124 4.584114 4.126609 3.690276 2.744447 2.985498 1.104556 5.194471 4.059130 5.680577 4.492117 3.738691 5.125455 4.050916 3.078744 2.536407 0.000000 4.101211 5.334403 4.093268 5.734049 4.365146 2.968951 2.202926 3.746856 2.922672 3.433988 2.808164 4.256659 3.486142 2.959069 1.102267 4.770079 3.529183 4.481752 3.258591 2.130642 3.769067 4.023504 2.486087 3.078955 1.781455 0.000000 4.233122 5.697226 2.809509 5.152107 4.002620 3.613759 2.177609 4.457397 2.885885 4.491465 3.460076 4.479383 2.745908 4.129235 1.104050 5.506543 2.949846 5.485271 4.676101 3.017347 4.212310 5.219439 4.023438 4.050991 1.780902 1.792299 0.000000 5.021217 3.242286 3.242117 0.997684 1.951861 4.206050 4.206007 5.245846 5.245799 6.607727 6.607700 2.937331 2.937231 5.019069 5.018970 5.449005 5.448922 7.399684 7.002288 7.002235 7.399662 5.374902 5.982520 4.686356 4.686294 5.982493 5.374664 0.000000 0.9217314 0.6203189 0.5114617 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= 174 174 174 174 174 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 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= 6786 NPrTT= 34807 LenC2= 6480 LenP2D= 22617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.17D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.142004471622 -742.878191522668 0.263812948954 -743.424733298659 -0.546541775991 -743.511208807080 -0.086475508421 -743.524383106640 -0.013174299559 -743.525645249774 -0.001262143134 -743.525726735876 -0.000081486103 -743.525734257340 -0.000007521464 -743.525980157314 -0.000245899974 -743.525979805805 0.000000351509 -743.525980642482 -0.000000836677 -743.525980929583 -0.000000287101 -743.525981002146 -0.000000072564 -743.525981002898 -0.000000000751 -743.525981003005 -0.000000000107 -743.525981003024 -0.000000000019 -743.525981003010 0.000000000013 -743.525981003 17 7.414244188179e+02 -4.003593483991e+03 1.386194205404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29485726e+00 8.58568268e-04 -1.88137974e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021170891 0.000025059 0.040757259 -0.021337347 0.038631400 0.004900201 -0.021279629 -0.038532603 0.004868755 -0.018688855 -0.000009876 0.022687798 -0.019178400 0.000142876 0.000822860 0.004900213 0.003682516 -0.010054304 0.004848281 -0.003607985 -0.010040449 0.006717315 0.014181238 0.002078985 0.006717858 -0.014293546 0.002040376 0.012046855 0.013496915 -0.008077715 0.012034057 -0.013462295 -0.008163675 0.040078199 0.005492934 -0.003329808 0.040082782 -0.005753554 -0.003296058 -0.000071727 0.003915981 -0.004142760 -0.000030625 -0.004010027 -0.004116833 -0.003868166 0.002093057 0.002426368 -0.003868744 -0.002054918 0.002405654 0.000167026 0.005778431 0.002342136 0.001672963 0.003807326 -0.006193752 0.001662732 -0.003807452 -0.006210721 0.000217066 -0.005793256 0.002394608 -0.000790566 0.005235115 0.001896205 0.005200006 -0.002756876 -0.001597333 -0.003624213 -0.001020057 -0.004658198 -0.003628670 0.001032071 -0.004654591 0.005188123 0.002761920 -0.001600023 -0.000800935 -0.005172932 0.001876258 -0.023194710 -0.000001463 -0.015361243 0.040757259 0.012642714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -743.547838680467 -743.547859850417 -0.000021169950 -743.547859217497 0.000000632920 -743.547994491309 -0.000135273812 -743.547995182811 -0.000000691502 -743.547994833278 0.000000349532 -743.547995274084 -0.000000440806 -743.547995287315 -0.000000013231 -743.547995288038 -0.000000000723 -743.547995288074 -0.000000000036 -743.547995288089 -0.000000000015 -743.547995288056 0.000000000033 -743.547995288 12 7.401763150829e+02 -3.960883840206e+03 1.365827907980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 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 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 -18.835239 -18.777221 -18.770728 -18.770728 -14.108174 -10.027843 -10.027826 -9.968274 -9.968268 -9.951291 -9.951254 -9.916558 -9.916499 -9.911897 -9.911881 -1.039465 -0.974856 -0.972907 -0.962087 -0.853190 -0.763667 -0.723317 -0.716256 -0.655524 -0.636073 -0.619501 -0.578902 -0.562791 -0.522362 -0.515212 -0.499260 -0.461389 -0.442709 -0.434937 -0.429981 -0.404769 -0.394848 -0.389274 -0.389211 -0.374935 -0.370299 -0.360066 -0.356402 -0.354992 -0.341540 -0.334586 -0.331160 -0.323198 -0.314069 -0.295983 -0.288620 -0.282758 -0.252874 -0.244581 -0.227133 -0.219234 -0.079128 -0.040007 -0.012745 0.037245 0.052013 0.060806 0.062675 0.087969 0.093830 0.095611 0.104618 0.108717 0.110509 0.112288 0.126857 0.131095 0.140974 0.146143 0.150080 0.163263 0.165137 0.183762 0.188854 0.189359 0.199922 0.203634 0.220227 0.241627 0.247160 0.250990 0.256381 0.278718 0.279294 0.285070 0.301889 0.313950 0.316251 0.326150 0.347271 0.348123 0.350259 0.363124 0.375233 0.377812 0.388506 0.404501 0.415933 0.432085 0.440812 0.441913 0.455555 0.462343 0.482531 0.499567 0.505296 0.521470 0.530545 0.541382 0.557979 0.565068 0.577447 0.612916 0.666679 0.671090 0.716562 0.726316 0.761898 0.766314 0.781026 0.790642 0.824254 0.824403 0.853734 0.872257 0.879874 0.889691 0.900568 0.925642 0.938120 0.941104 0.959784 0.976297 1.025633 1.031843 1.049728 1.057988 1.063818 1.094595 1.099470 1.104554 1.132112 1.153546 1.168318 1.196203 1.236741 1.272725 1.278003 1.349778 1.421367 1.442898 1.520688 1.608385 1.676934 1.753905 1.778307 22.350570 22.465279 22.523108 22.554518 22.610230 22.610602 22.646260 22.648816 22.666416 22.724606 31.430575 41.434209 41.513927 41.558014 41.558161 29.118291 29.117579 29.116786 29.116735 22.044811 15.953976 15.955796 15.957633 15.958507 15.958032 15.955112 15.958011 15.956058 15.954907 15.956748 2.370086 2.657434 2.520959 2.430602 2.174453 1.744020 1.521066 1.537812 1.538052 1.494569 1.916485 1.750993 1.447520 1.505619 1.566192 1.401371 1.184201 1.414613 1.394950 1.429602 1.673716 1.930536 1.134793 1.825712 1.835675 1.473201 1.332090 1.305814 1.908566 1.302714 1.562636 1.424406 1.405428 1.618958 1.546718 1.988395 2.443995 2.287065 2.287643 2.334224 2.386289 2.249938 2.399245 2.432828 1.649095 2.061278 1.713371 1.456765 1.528274 1.257839 1.583428 1.331953 1.551645 1.457215 1.156018 1.759548 1.300969 1.585188 1.345341 1.242517 1.369948 1.784947 1.520984 1.453369 1.321925 2.126099 1.515354 1.305197 1.736964 1.260497 1.446575 1.708035 2.101362 1.749541 1.374949 1.688681 1.803286 1.865867 1.884530 2.493511 2.313960 1.816643 1.914626 1.907551 1.970002 2.384916 1.893120 2.589008 2.504051 2.132747 2.281727 2.581540 1.825728 2.623497 2.628754 2.704841 1.765395 2.053194 1.929697 1.672887 2.305858 2.414112 2.165589 2.467732 2.241856 1.964424 2.415765 2.528513 2.452441 2.538910 2.657411 3.149453 2.425624 2.550184 2.628499 2.875200 2.729060 2.521909 2.794580 3.028802 2.913827 2.979056 2.957373 3.094668 3.084529 2.736063 2.804008 2.877535 3.081004 2.770498 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-0.02247 0.00191 0.00385 -0.00001 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13252 0.85919 0.95539 0.93577 1.32540 0.93397 1.11187 0.46865 0.17208 0.34342 1.13254 0.85911 0.97961 0.85121 1.25920 1.08153 1.03089 0.39091 0.24228 0.36239 1.13254 0.85911 0.97961 0.85121 1.25920 1.08149 1.03092 0.39092 0.24224 0.36243 1.13255 0.85915 0.96958 0.94251 0.86318 1.40625 1.10173 0.16634 0.51390 0.38050 1.15941 0.83075 0.84947 0.68526 0.87903 1.01256 1.11294 0.13006 0.08031 0.38343 1.17436 0.81382 0.72101 0.56958 0.85454 0.85276 0.87692 0.01365 -0.05048 0.00656 1.17436 0.81382 0.72101 0.56958 0.85454 0.85275 0.87693 0.01365 -0.05050 0.00657 1.17452 0.81387 0.74332 0.60413 0.87266 0.85598 0.79267 0.05638 0.16903 0.10325 1.17452 0.81387 0.74332 0.60413 0.87265 0.85614 0.79252 0.05637 0.16913 0.10315 1.17430 0.81419 0.72592 0.62805 0.87140 0.85408 0.93523 0.12227 0.10601 0.22174 1.17430 0.81419 0.72592 0.62805 0.87141 0.85407 0.93524 0.12227 0.10601 0.22174 1.17456 0.81387 0.79467 0.24307 0.89091 0.84163 0.74163 0.15461 0.05222 0.14487 1.17456 0.81387 0.79467 0.24307 0.89091 0.84164 0.74162 0.15462 0.05223 0.14485 1.17420 0.81427 0.72226 0.73507 0.92683 0.92413 0.87105 0.22498 0.21474 0.15975 1.17420 0.81427 0.72226 0.73507 0.92683 0.92417 0.87101 0.22498 0.21480 0.15969 0.51621 0.19803 0.51621 0.19803 0.51349 0.24150 0.51460 0.26958 0.51460 0.26958 0.51349 0.24150 0.50664 0.23897 0.51196 0.26951 0.50992 0.26832 0.50992 0.26832 0.51196 0.26951 0.50664 0.23896 0.47851 0.14545 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.238267 -0.189667 -0.189671 -0.335696 -0.123220 0.167291 0.167291 -0.185791 -0.185787 -0.453196 -0.453198 0.147960 0.147956 -0.767294 -0.767295 0.285754 0.285755 0.245010 0.215821 0.215816 0.245011 0.254391 0.218533 0.221764 0.221762 0.218534 0.254393 0.376039 0.00000 1.34013083e+00 4.74501577e-04 -1.70460632e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4063 0.0012 -4.3327 5.5113 -78.8430 -99.1411 -89.6453 -0.0006 5.3226 -0.0027 10.3668 -9.9313 -0.4355 -0.0006 5.3226 -0.0027 -47.5707 -0.0048 7.2644 32.3992 -0.0013 -9.1707 -4.0668 0.0034 7.6538 0.0112 -1379.3081 -1072.5805 -615.8191 -0.0114 83.3496 -0.0192 -0.1000 16.7487 -0.0396 -486.9219 -375.0492 -248.8094 -0.0343 17.8204 0.0046 0 -743.5479953 4.061E-9 2.641E-5 7.7074497,-7.3836894,-0.3237604,-0.0004571,3.9572174,-0.0020251 C01 [X(C10H13N1O4)] 1.3401308 0.0004745 -1.7046063 @ -0.000038114 -0.000000667 -0.000032651 0.000007403 0.000059512 0.000030043 0.000006194 -0.000059752 0.000028750 0.000040860 -0.000000011 0.000019258 -0.000005055 0.000001145 -0.000042278 0.000058113 0.000011875 -0.000055560 0.000053429 -0.000011779 -0.000057045 0.000017121 -0.000002743 0.000050298 0.000018272 0.000003742 0.000052423 -0.000007708 0.000023241 -0.000037340 -0.000008706 -0.000023354 -0.000039881 -0.000037464 -0.000016884 0.000062997 -0.000033434 0.000016375 0.000065729 -0.000036229 -0.000012360 0.000041458 -0.000035008 0.000012075 0.000041597 -0.000004957 0.000007732 -0.000010537 -0.000005028 -0.000007880 -0.000010850 0.000001295 0.000007159 -0.000009354 0.000006374 0.000005348 -0.000025989 0.000007001 -0.000005401 -0.000025654 0.000000590 -0.000006980 -0.000008395 -0.000004437 0.000006367 -0.000007221 0.000003790 -0.000000936 -0.000003915 -0.000005521 0.000000681 -0.000006282 -0.000005598 -0.000000981 -0.000006228 0.000003730 0.000000938 -0.000003872 -0.000004426 -0.000006345 -0.000007158 0.000007514 -0.000000114 -0.000002343 198.11129999999991 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:28OO1O1ONCCCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s8;s9s10;s2s5s6;s3s5s7;s6;s7;s8;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000156382 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:28OO1O1ONCCCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s8;s9s10;s2s5s6;s3s5s7;s6;s7;s8;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5069.inp" -scrdir="/scratch/" chk=000156382-Freq.chk nprocshared=8 mem=21GB #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 000156382 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000032 0.007316 0.001764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.389439e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.3315667339 176 412 176 56 56 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 0 198.11129999999991 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:28OO1O1ONCCCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s8;s9s10;s2s5s6;s3s5s7;s6;s7;s8;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774257 0.000000 3.774220 4.706487 0.000000 4.178790 2.897759 2.897764 0.000000 3.180911 2.370016 2.370011 1.424333 0.000000 2.376340 2.507859 3.713386 3.740439 2.379233 0.000000 2.376339 3.713390 2.507860 3.740445 2.379235 1.593522 0.000000 1.495758 3.169449 4.522299 4.553817 3.370273 1.576121 2.451000 0.000000 1.495760 4.522323 3.169428 4.553827 3.370278 2.451001 1.576120 2.210981 0.000000 2.373143 4.605585 5.348499 5.956492 4.675844 2.587807 3.033249 1.551410 2.425061 0.000000 2.373145 5.348511 4.605575 5.956497 4.675845 3.033246 2.587806 2.425058 1.551412 1.571265 0.000000 2.927456 1.248544 3.585091 2.478077 1.417372 1.542053 2.490356 2.514833 3.410284 3.912269 4.367651 0.000000 2.927443 3.585091 1.248544 2.478080 1.417367 2.490351 1.542057 3.410273 2.514830 4.367648 3.912269 2.399669 0.000000 3.796713 3.037861 4.848150 4.798991 3.498218 1.539837 2.684140 2.632719 3.692913 3.109397 3.799253 2.505600 3.681957 0.000000 3.796720 4.848119 3.037876 4.798976 3.498198 2.684130 1.539834 3.692917 2.632734 3.799276 3.109423 3.681935 2.505597 3.033210 0.000000 2.126914 2.895426 5.280051 4.734939 3.756916 2.258913 3.421042 1.098592 3.219542 2.265449 3.411878 2.684370 4.140764 3.094553 4.705398 0.000000 2.126915 5.280080 2.895401 4.734958 3.756924 3.421043 2.258914 3.219541 1.098591 3.411879 2.265452 4.140779 2.684370 4.705398 3.094569 4.142298 0.000000 2.796181 5.225000 6.199339 6.672436 5.491355 3.530779 4.029302 2.180150 3.159476 1.102333 2.220668 4.684713 5.255663 4.062236 4.865787 2.487300 3.997959 0.000000 3.347352 4.830426 5.902569 6.470694 5.124985 2.801564 3.427086 2.230571 3.221999 1.102228 2.248693 4.225754 4.870747 2.728323 3.854877 2.813611 4.247856 1.781177 0.000000 3.347349 5.902560 4.830419 6.470689 5.124975 3.427070 2.801551 3.221991 2.230566 2.248696 1.102229 4.870735 4.225747 3.854843 2.728341 4.247850 2.813609 2.992542 2.444984 0.000000 2.796204 6.199374 5.224992 6.672459 5.491370 4.029308 3.530784 3.159488 2.180161 2.220673 1.102333 5.255683 4.684722 4.865766 4.062260 3.997976 2.487312 2.365126 2.992532 1.781171 0.000000 4.233074 2.809574 5.697288 5.152194 4.002702 2.177612 3.613765 2.885809 4.457353 3.459945 4.491362 2.745971 4.479435 1.104049 4.129234 2.949769 5.506510 4.212172 3.017206 4.675991 5.485163 0.000000 4.101211 4.093276 5.334357 5.734026 4.365123 2.202923 2.968898 2.922701 3.746819 2.808188 3.433953 3.486138 4.256615 1.102265 2.958977 3.529237 4.770033 3.769115 2.130693 3.258521 4.481721 1.792300 0.000000 4.557996 3.259683 4.750156 4.684853 3.477222 2.195621 2.977044 3.585116 4.296661 4.126625 4.584166 2.744396 3.690344 1.104555 2.985599 4.059084 5.194543 5.125460 3.738718 4.492178 5.680628 1.780898 1.781456 0.000000 4.557978 4.750056 3.259806 4.684863 3.477211 2.976967 2.195615 4.296600 3.585124 4.584113 4.126609 3.690276 2.744446 2.985498 1.104555 5.194471 4.059129 5.680576 4.492117 3.738691 5.125455 4.050916 3.078744 2.536408 0.000000 4.101211 5.334403 4.093268 5.734049 4.365146 2.968951 2.202926 3.746855 2.922672 3.433988 2.808164 4.256659 3.486142 2.959069 1.102267 4.770079 3.529183 4.481751 3.258591 2.130642 3.769067 4.023503 2.486087 3.078955 1.781455 0.000000 4.233123 5.697227 2.809509 5.152107 4.002620 3.613759 2.177609 4.457398 2.885885 4.491466 3.460077 4.479383 2.745908 4.129235 1.104049 5.506544 2.949846 5.485271 4.676101 3.017348 4.212311 5.219438 4.023438 4.050991 1.780901 1.792299 0.000000 5.021217 3.242287 3.242117 0.997684 1.951861 4.206050 4.206007 5.245846 5.245799 6.607727 6.607700 2.937331 2.937231 5.019069 5.018970 5.449005 5.448922 7.399684 7.002288 7.002235 7.399662 5.374902 5.982520 4.686356 4.686294 5.982493 5.374664 0.000000 C10H13NO4 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 0 198.11129999999991 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,6,7,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,12.1,13.1/rA:28OO1O1ONCCCCCCC3C3CCHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s8;s9s10;s2s5s6;s3s5s7;s6;s7;s8;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9217313 0.6203188 0.5114616 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= 6786 NPrTT= 34807 LenC2= 6480 LenP2D= 22617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.17D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.170114747164 -742.777859481467 0.392255265697 -743.300659095022 -0.522799613555 -743.543140755993 -0.242481660971 -743.546147820570 -0.003007064577 -743.547611950761 -0.001464130191 -743.547754593117 -0.000142642356 -743.547787862585 -0.000033269469 -743.547790967868 -0.000003105282 -743.547952919615 -0.000161951747 -743.547953469188 -0.000000549574 -743.547953347591 0.000000121597 -743.547953543633 -0.000000196043 -743.547953571620 -0.000000027987 -743.547953572569 -0.000000000948 -743.547953572698 -0.000000000129 -743.547953572696 0.000000000002 -743.547953572693 0.000000000003 -743.547953573 18 7.401765178966e+02 -3.960884046650e+03 1.365828008446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200494. IVT= 114290 IEndB= 114290 NGot= 2818572288 MDV= 2697144323 LenX= 2697144323 LenY= 2697112906 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= 15576 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 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= 7.72D-15 1.15D-09 XBig12= 2.23D+02 1.07D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 1.31D+02 3.02D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 2.62D-01 8.65D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.52D-04 1.51D-03. 59 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 1.99D-08 1.22D-05. 8 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 1.20D-12 1.04D-07. 3 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 5.29D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.080 0.000 128.508 -1.827 0.000 95.504 204.656 0.000 268.240 -10.405 -0.001 163.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1245.700S 2017-08-31T13:07:51.000+02:00 -18.83524 -18.77722 -18.77072 -18.77072 -14.10817 -10.02784 -10.02782 -9.96827 -9.96826 -9.95129 -9.95125 -9.91655 -9.91650 -9.91190 -9.91188 -1.03946 -0.97485 -0.97290 -0.96209 -0.85319 -0.76366 -0.72331 -0.71626 -0.65553 -0.63607 -0.61950 -0.57890 -0.56279 -0.52236 -0.51521 -0.49925 -0.46139 -0.44271 -0.43493 -0.42998 -0.40477 -0.39485 -0.38927 -0.38921 -0.37493 -0.37030 -0.36007 -0.35640 -0.35499 -0.34154 -0.33459 -0.33116 -0.32320 -0.31407 -0.29598 -0.28862 -0.28276 -0.25287 -0.24458 -0.22713 -0.21923 -0.07912 -0.04001 -0.01274 0.03725 0.05202 0.06081 0.06268 0.08798 0.09383 0.09562 0.10462 0.10872 0.11050 0.11229 0.12686 0.13109 0.14097 0.14614 0.15008 0.16326 0.16514 0.18376 0.18885 0.18937 0.19993 0.20364 0.22022 0.24163 0.24716 0.25099 0.25639 0.27873 0.27930 0.28507 0.30189 0.31396 0.31626 0.32615 0.34727 0.34813 0.35027 0.36313 0.37524 0.37781 0.38851 0.40451 0.41594 0.43208 0.44082 0.44192 0.45557 0.46237 0.48253 0.49957 0.50530 0.52148 0.53058 0.54139 0.55799 0.56507 0.57745 0.61294 0.66669 0.67111 0.71657 0.72634 0.76189 0.76632 0.78103 0.79064 0.82425 0.82442 0.85372 0.87226 0.87988 0.88970 0.90060 0.92564 0.93812 0.94109 0.95980 0.97630 1.02564 1.03185 1.04972 1.05798 1.06382 1.09460 1.09948 1.10456 1.13211 1.15354 1.16832 1.19620 1.23674 1.27273 1.27801 1.34977 1.42138 1.44290 1.52069 1.60839 1.67694 1.75391 1.77832 22.35057 22.46528 22.52311 22.55452 22.61023 22.61061 22.64626 22.64882 22.66642 22.72461 31.43058 41.43422 41.51393 41.55802 41.55817 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.238305 -0.189692 -0.189697 -0.335699 -0.123270 0.167344 0.167345 -0.185695 -0.185690 -0.453245 -0.453248 0.148023 0.148020 -0.767369 -0.767371 0.285722 0.285722 0.245015 0.215818 0.215813 0.245016 0.254397 0.218533 0.221776 0.221774 0.218533 0.254399 0.376032 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 O O O O N C C C C C C C C C C -0.238305 -0.189692 -0.189697 0.040333 -0.123270 0.167344 0.167345 0.100027 0.100032 0.007588 0.007581 0.148023 0.148020 -0.072663 -0.072665 0.00000 -1.40219573e+00 -5.90536934e-05 1.65403801e+00 1.30079972e+02 -2.85369295e-04 1.28508069e+02 -1.82680958e+00 -2.89105477e-04 9.55039750e+01 -148.1130 -16.2537 -0.0005 -0.0001 0.0005 5.9126 14.3626 57.5887 93.7329 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 -148.1066 57.5325 93.7168 145.3969 148.6220 185.0081 227.0012 247.4534 262.1280 270.3096 279.9428 297.0852 307.4057 307.6357 322.3333 383.6865 486.8682 512.9988 523.9935 552.3286 576.1936 651.2740 693.4384 698.0206 757.2893 774.7421 787.5401 817.5270 829.2463 870.7361 910.5477 911.1878 943.1003 945.1097 966.0356 976.1142 1017.0020 1021.7136 1078.9420 1106.9998 1130.1605 1139.1120 1145.5976 1171.7906 1184.7815 1196.7242 1208.8679 1217.6894 1226.9305 1238.4753 1263.8264 1284.3117 1285.0791 1306.7666 1368.6873 1387.5743 1401.2245 1456.0367 1467.7534 1475.5220 1481.1165 1483.0461 1497.0063 1644.2499 1701.6795 2993.1479 2996.3388 3030.6271 3042.5284 3081.1892 3084.8055 3086.6701 3098.6628 3100.8869 3106.1189 3112.3407 3119.3210 3475.8436 1.0503 4.5198 7.4237 8.2459 3.4753 1.0834 1.3327 3.1196 2.3785 2.9212 11.9140 3.0491 2.1060 4.0903 4.1945 4.9584 4.3678 4.5320 8.0044 4.1437 7.4012 4.5703 6.6469 6.1931 5.1056 4.4056 2.3861 2.0195 2.9229 2.1857 3.8537 4.3619 2.3084 2.3063 3.7289 2.4729 1.5143 2.1526 1.7167 2.6916 2.1251 5.7416 1.7832 2.5294 2.8391 1.2571 1.6410 1.5524 3.0510 2.4361 1.9276 1.4178 1.6287 1.4023 1.5665 1.1988 1.1922 1.0621 1.0563 1.0754 1.0615 1.0500 1.0691 12.2205 12.1563 1.0361 1.0362 1.0590 1.0623 1.1016 1.1020 1.0989 1.1000 1.1025 1.1014 1.0886 1.0945 1.0684 0.0136 0.0088 0.0384 0.1027 0.0452 0.0218 0.0405 0.1125 0.0963 0.1258 0.5501 0.1586 0.1173 0.2281 0.2568 0.4301 0.6100 0.7027 1.2949 0.7448 1.4477 1.1421 1.8832 1.7778 1.7251 1.5580 0.8719 0.7952 1.1842 0.9764 1.8825 2.1338 1.2097 1.2137 2.0503 1.3882 0.9228 1.3239 1.1775 1.9434 1.5992 4.3895 1.3788 2.0463 2.3481 1.0607 1.4129 1.3562 2.7060 2.2015 1.8140 1.3779 1.5847 1.4109 1.7290 1.3600 1.3791 1.3267 1.3407 1.3795 1.3720 1.3607 1.4117 19.4658 20.7400 5.4692 5.4812 5.7308 5.7941 6.1617 6.1786 6.1688 6.2232 6.2457 6.2607 6.2130 6.2743 7.6049 103.6997 0.0262 6.0202 3.3867 0.0438 0.0434 0.1243 0.5870 0.2801 2.5179 0.3614 0.2655 0.1050 15.9190 4.5034 5.9595 0.1714 10.4838 16.4905 3.3227 6.8025 4.0517 2.2019 0.0727 1.3404 2.0632 15.2651 5.5251 16.5446 22.4143 5.5127 13.2994 8.7413 0.4803 148.6148 22.6755 0.5266 1.5902 3.0418 8.7147 4.9364 79.6904 8.6474 8.5146 40.1016 3.9115 42.1703 1.6513 2.3465 26.0889 1.5115 1.3971 1.7947 0.6012 73.7880 16.9656 23.6016 16.1004 0.4022 7.2299 0.2714 22.2625 22.3550 526.3674 27.8840 3.6159 31.7130 25.7106 33.9704 1.5507 6.8562 33.4974 6.2848 26.7022 27.1461 19.3407 6.2388 27.6514 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 0.01 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 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