Gaussian 09 GINC-KIMIK2033 CBGUSER 000183928 EM64L-G09RevD.01 14-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 272.16819999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,13,11,15,12,8,6,10,7,9,21,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33OOO1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s1s6;;s3s6s8;s1s8;s6;s2s11;s7;s12s13;s2;s8;s10;s16;s17s18;s15;s4s5s15;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26752.inp" -scrdir="/scratch/" chk=000183928.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 6 6 6 7 8 8 8 10 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 20 7 10 12 15 9 21 33 21 7 9 11 13 9 10 16 17 12 22 14 14 23 24 20 21 25 18 26 19 27 19 28 29 30 31 32 1.3936 1.3882 1.3879 1.4493 1.2136 1.376 0.9951 1.2015 1.3971 1.4889 1.4087 1.4126 1.479 1.4019 1.4103 1.407 1.3897 1.0973 1.4201 1.3823 1.09 1.0915 1.5159 1.5382 1.1154 1.39 1.0951 1.39 1.0879 1.4081 1.0887 1.0918 1.103 1.1001 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 21 7 7 9 1 1 6 9 9 10 3 3 6 1 1 8 6 6 12 2 2 11 7 7 14 12 12 13 2 2 2 20 20 21 8 8 18 10 10 19 16 16 19 17 17 18 15 15 15 30 30 31 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 10 15 33 9 11 11 6 13 13 10 16 16 6 8 8 8 17 17 12 22 22 11 14 14 14 23 23 13 24 24 20 21 25 21 25 25 18 26 26 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 5 15 15 117.4956 118.7692 113.793 120.8034 118.7019 120.4941 123.5674 113.696 122.7366 121.2477 120.9022 117.8501 122.9715 123.4071 113.6215 123.2637 114.006 122.7304 118.6791 118.3221 122.9944 126.2796 111.4142 122.2988 118.3492 119.6745 121.9762 119.2333 119.0029 121.7633 103.7898 108.1102 110.2541 110.3451 113.1164 110.8989 120.4087 118.378 121.2134 117.8576 119.9716 122.1708 120.3346 120.1333 119.5321 120.8187 119.6928 119.4885 111.4533 110.8113 111.8644 106.5631 107.8068 108.1176 120.849 107.6697 131.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 15 15 12 12 12 33 33 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 10 10 16 16 9 9 16 16 9 9 10 10 1 1 8 8 6 6 22 22 2 2 11 11 7 7 23 23 2 2 2 21 21 21 25 25 25 2 2 20 20 25 25 8 8 26 26 10 10 27 27 16 16 28 28 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 10 10 12 12 15 15 15 21 21 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 6 13 8 17 11 14 20 21 25 5 15 1 13 1 13 3 8 3 8 12 22 12 22 14 23 14 23 3 6 3 6 1 17 1 17 18 26 18 26 19 27 19 27 2 14 2 14 13 24 13 24 12 24 12 24 30 31 32 30 31 32 30 31 32 4 5 4 5 4 5 19 28 19 28 18 29 18 29 17 29 17 29 0.1841 -179.7747 -0.0331 179.9764 9.603 -171.3762 161.8823 -80.9292 40.4519 2.1682 -178.8649 -0.3283 179.6268 179.942 -0.1028 -179.6908 0.2965 0.034 -179.9788 -0.2083 179.0592 -179.9387 -0.6713 -179.7892 0.2312 0.2516 -179.7279 179.8301 -0.157 -0.1365 179.8763 0.0327 -179.9776 -179.9996 -0.0099 179.9805 -0.0185 0.0127 -179.9862 179.9984 -0.0304 0.0079 179.9791 179.2989 0.3773 0.0678 -178.8538 -179.2948 0.4675 -0.2286 179.5337 -0.086 -179.8414 179.8931 0.1377 61.7976 -56.6943 -177.4234 -53.8208 -172.3127 66.9583 -178.7075 62.8006 -57.9284 112.1181 -69.0656 -135.0058 43.8105 -8.8631 169.9532 -0.0138 -179.9981 179.9851 0.0008 -0.0085 179.9854 -179.979 0.0149 0.0117 -179.9822 179.9961 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9654 LenP2D= 31366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.40D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00521 0.00711 0.01135 0.01635 0.01710 0.01786 0.01864 0.01904 0.01963 0.01983 0.01999 0.02026 0.02034 0.02047 0.02055 0.02065 0.02097 0.02106 0.02127 0.02130 0.02157 0.02178 0.02899 0.03820 0.04461 0.05009 0.05739 0.05833 0.05919 0.07694 0.14670 0.15349 0.15939 0.15987 0.15999 0.16000 0.16001 0.16003 0.16011 0.16037 0.16367 0.17993 0.20175 0.21516 0.22000 0.22406 0.22598 0.23590 0.24302 0.24630 0.24778 0.24954 0.24997 0.25008 0.25210 0.26209 0.29090 0.30231 0.31537 0.32096 0.32349 0.33361 0.33711 0.33759 0.34021 0.34030 0.34233 0.34613 0.34655 0.34818 0.34982 0.35076 0.38544 0.38822 0.40430 0.41251 0.41542 0.43060 0.43574 0.44182 0.44770 0.45414 0.46135 0.46341 0.46556 0.47005 0.47403 0.48476 0.48758 0.52394 0.79298 1.02440 RFO step: Lambda=-3.53181634D-08. 1 2 0.00043930 0.00000026 0.00000018 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.65821 2.65426 2.65893 2.76985 2.40858 2.64774 1.88159 2.35083 2.68049 2.80567 2.68520 2.67227 2.80331 2.68822 2.68696 2.66933 2.65469 2.06936 2.69215 2.64579 2.06609 2.06678 2.90239 2.90892 2.09167 2.65194 2.06926 2.65730 2.06684 2.68960 2.06848 2.06979 2.08383 2.08336 2.08471 2.06985 2.06008 1.92033 2.10786 2.07841 2.09690 2.13910 2.02910 2.11498 2.11140 2.10899 2.06280 2.13586 2.14267 2.00466 2.13350 2.02519 2.12449 2.09165 2.02989 2.16164 2.18585 1.99669 2.10056 2.08065 2.08328 2.11924 2.10011 2.06799 2.11508 1.85429 1.93510 1.92816 1.92372 1.92995 1.89291 2.10798 2.04696 2.12825 2.07455 2.08022 2.12842 2.09182 2.09901 2.09236 2.10473 2.08511 2.09335 1.92338 1.90939 1.92409 1.89812 1.90743 1.90108 2.15478 1.90563 2.22214 0.00265 -3.13640 -0.00163 3.13966 -0.02769 3.12807 2.98750 -1.20546 0.89360 0.00082 3.10657 -0.00221 3.13672 -3.14057 -0.00165 -3.13993 0.00068 -0.00160 3.13901 0.00318 3.13918 -3.13520 0.00080 3.13892 0.00023 -0.00016 -3.13886 3.14089 0.00028 -0.00021 -3.14082 0.00019 -3.14107 3.14131 0.00004 3.14114 -0.00013 0.00002 -3.14125 -3.14130 -0.00039 -0.00001 3.14089 -3.12958 -0.00294 0.01805 -3.13849 3.12929 -0.01733 0.00111 3.13768 0.00045 -3.13598 3.13908 0.00265 1.03741 -1.04868 -3.13884 -1.06022 3.13688 1.04671 3.13014 1.04405 -1.04611 2.66813 -0.51106 -1.56685 1.53714 0.54823 -2.63097 -0.00012 -3.14147 3.14114 -0.00021 -0.00008 3.14121 -3.14097 0.00032 0.00015 -3.14114 3.14150 0.00021 0.00000 0.00000 -0.00002 0.00007 0.00000 -0.00007 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00030 0.00001 -0.00021 -0.00002 0.00004 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00010 0.00005 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00017 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 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0.00000 0.00000 0.00000 2.65820 2.65425 2.65888 2.77019 2.40860 2.64750 1.88158 2.35090 2.68048 2.80570 2.68524 2.67229 2.80335 2.68824 2.68697 2.66934 2.65468 2.06936 2.69220 2.64578 2.06609 2.06679 2.90225 2.90904 2.09166 2.65196 2.06925 2.65731 2.06684 2.68961 2.06849 2.06979 2.08384 2.08336 2.08472 2.06987 2.06007 1.92059 2.10788 2.07846 2.09685 2.13910 2.02916 2.11493 2.11141 2.10898 2.06279 2.13587 2.14268 2.00463 2.13348 2.02522 2.12448 2.09167 2.02983 2.16167 2.18593 1.99669 2.10048 2.08066 2.08328 2.11924 2.10016 2.06794 2.11507 1.85419 1.93498 1.92797 1.92394 1.93009 1.89295 2.10799 2.04696 2.12823 2.07457 2.08020 2.12842 2.09181 2.09902 2.09236 2.10472 2.08512 2.09335 1.92334 1.90946 1.92412 1.89813 1.90736 1.90108 2.15485 1.90576 2.22195 0.00264 -3.13652 -0.00162 3.13959 -0.02726 3.12817 2.98670 -1.20611 0.89280 0.00105 3.10685 -0.00217 3.13687 -3.14065 -0.00161 -3.14007 0.00063 -0.00163 3.13907 0.00316 3.13920 -3.13533 0.00070 3.13897 0.00018 -0.00022 -3.13901 3.14102 0.00033 -0.00004 -3.14074 0.00017 -3.14103 3.14125 0.00006 3.14111 -0.00018 0.00003 -3.14126 -3.14125 -0.00034 -0.00003 3.14088 -3.12992 -0.00292 0.01768 -3.13851 3.12958 -0.01695 0.00108 3.13774 0.00050 -3.13603 3.13923 0.00270 1.03726 -1.04885 -3.13908 -1.06029 3.13678 1.04655 3.12978 1.04367 -1.04656 2.66710 -0.51204 -1.56794 1.53611 0.54748 -2.63166 -0.00014 -3.14149 3.14114 -0.00021 -0.00007 3.14122 -3.14097 0.00033 0.00016 -3.14114 3.14151 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.003386 0.000439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.945927e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 6 6 6 7 8 8 8 10 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 20 7 10 12 15 9 21 33 21 7 9 11 13 9 10 16 17 12 22 14 14 23 24 20 21 25 18 26 19 27 19 28 29 30 31 32 1.4067 1.4046 1.407 1.4657 1.2746 1.4011 0.9957 1.244 1.4185 1.4847 1.4209 1.4141 1.4834 1.4225 1.4219 1.4125 1.4048 1.0951 1.4246 1.4001 1.0933 1.0937 1.5359 1.5393 1.1069 1.4033 1.095 1.4062 1.0937 1.4233 1.0946 1.0953 1.1027 1.1025 1.1032 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 21 7 7 9 1 1 6 9 9 10 3 3 6 1 1 8 6 6 12 2 2 11 7 7 14 12 12 13 2 2 2 20 20 21 8 8 18 10 10 19 16 16 19 17 17 18 15 15 15 30 30 31 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 10 15 33 9 11 11 6 13 13 10 16 16 6 8 8 8 17 17 12 22 22 11 14 14 14 23 23 13 24 24 20 21 25 21 25 25 18 26 26 19 27 27 19 28 28 18 29 29 30 31 32 31 32 32 5 15 15 118.5938 118.034 110.0267 120.7717 119.0844 120.1436 122.5612 116.2589 121.1797 120.9743 120.8363 118.1895 122.3756 122.766 114.8584 122.2404 116.035 121.7246 119.8427 116.3039 123.8526 125.2398 114.402 120.3532 119.2127 119.3634 121.4237 120.3272 118.4873 121.1849 106.243 110.873 110.4752 110.2208 110.578 108.4555 120.7784 117.282 121.9396 118.8628 119.1876 121.9496 119.8526 120.2642 119.8833 120.5922 119.4678 119.94 110.2017 109.4001 110.2421 108.7542 109.2875 108.924 123.4595 109.1846 127.3194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 15 15 12 12 12 33 33 9 9 11 11 7 7 11 11 7 7 9 9 1 1 6 6 10 10 16 16 9 9 16 16 9 9 10 10 1 1 8 8 6 6 22 22 2 2 11 11 7 7 23 23 2 2 2 21 21 21 25 25 25 2 2 20 20 25 25 8 8 26 26 10 10 27 27 16 16 28 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 10 10 12 12 15 15 15 21 21 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 6 13 8 17 11 14 20 21 25 5 15 1 13 1 13 3 8 3 8 12 22 12 22 14 23 14 23 3 6 3 6 1 17 1 17 18 26 18 26 19 27 19 27 2 14 2 14 13 24 13 24 12 24 12 24 30 31 32 30 31 32 30 31 32 4 5 4 5 4 5 19 28 19 28 18 29 18 29 17 29 17 0.1518 -179.7023 -0.0932 179.8891 -1.5863 179.2254 171.1709 -69.0677 51.1994 0.0469 177.9932 -0.1264 179.7207 -179.9416 -0.0944 -179.9048 0.039 -0.0916 179.8522 0.1824 179.862 -179.634 0.0456 179.8469 0.013 -0.0094 -179.8433 179.9599 0.0163 -0.0122 -179.9558 0.011 -179.9703 179.9838 0.0025 179.9742 -0.0076 0.0014 -179.9804 -179.9832 -0.0225 -0.0007 179.9599 -179.3117 -0.1683 1.0342 -179.8225 179.2952 -0.9927 0.0634 179.7756 0.0258 -179.6785 179.8562 0.1519 59.439 -60.0849 -179.8426 -60.7463 179.7298 59.9722 179.3436 59.8197 -59.9379 152.8728 -29.2818 -89.7739 88.0715 31.4111 -150.7435 -0.0068 -179.9931 179.9741 -0.0122 -0.0048 179.978 -179.9643 0.0185 0.0086 -179.9741 179.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:20,18,19,16,17,14,13,11,15,12,8,6,10,7,9,21,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33OOO1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s1s6;;s3s6s8;s1s8;s6;s2s11;s7;s12s13;s2;s8;s10;s16;s17s18;s15;s4s5s15;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511132 0.000000 4.145981 5.258751 0.000000 6.667777 3.281318 4.178205 0.000000 7.513084 3.094311 6.024486 2.243271 0.000000 2.459029 3.725533 2.378281 4.272974 5.427375 0.000000 1.393593 4.126061 3.623081 5.426905 6.206713 1.397050 0.000000 2.455067 6.205048 2.374197 6.122999 7.567052 2.483763 2.801255 0.000000 2.932413 4.991096 1.213572 4.671367 6.218121 1.488888 2.509761 1.479037 0.000000 1.388177 6.374007 3.626810 6.923117 8.075054 2.807751 2.378115 1.401938 2.510818 0.000000 3.719394 2.477953 2.870879 3.095388 4.178770 1.408725 2.413832 3.797294 2.515944 4.214733 0.000000 4.137035 1.387907 4.255924 3.534971 3.889609 2.407254 2.746604 4.888055 3.778430 4.989543 1.389719 0.000000 2.349467 3.607115 4.839697 5.716745 6.033677 2.466128 1.412641 4.210161 3.825311 3.625834 2.837914 2.417583 0.000000 3.622860 2.319956 5.087851 4.909878 4.959710 2.824813 2.400147 5.075446 4.313516 4.774302 2.461109 1.420099 1.382286 0.000000 6.465554 1.449318 5.231642 2.354626 2.501505 4.321789 5.079092 6.676688 5.296798 7.115960 2.918486 2.441931 4.845721 3.669256 0.000000 3.709662 7.475992 2.878255 6.966598 8.585013 3.803446 4.209143 1.410296 2.513761 2.408662 5.015031 6.204411 5.615013 6.476107 7.802879 0.000000 2.344367 7.714661 4.835366 8.307478 9.431495 4.211414 3.624757 2.465418 3.818088 1.407039 5.615933 6.326814 4.690754 5.958278 8.508098 2.822248 0.000000 4.154318 8.634780 4.265442 8.320286 9.854209 4.911204 5.008401 2.430105 3.787739 2.769081 6.219977 7.310026 6.349441 7.385103 9.073748 1.389974 2.433173 0.000000 3.620249 8.735547 5.069168 8.910236 10.229901 5.070995 4.771207 2.814986 4.293990 2.395735 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0.000000 4.570962 2.547837 6.183446 5.993870 4.696557 3.925092 3.430124 6.185628 5.409760 5.818649 3.432100 2.170720 2.177658 1.093691 4.011595 7.599449 6.960237 8.505394 8.222078 4.730937 4.750942 4.367542 2.536428 0.000000 6.422949 2.123340 4.611676 2.450556 3.299075 4.109498 5.080837 6.293267 4.857492 6.914302 2.749214 2.706495 5.068270 4.052770 1.106866 7.306597 8.319448 8.638445 9.082374 2.186119 2.161821 2.269241 6.087123 4.504294 0.000000 4.624526 7.648819 2.562002 7.222669 7.714560 4.163372 4.890796 2.155947 2.700965 3.420195 5.163170 6.495650 6.296436 6.977803 7.692755 1.095003 3.932012 2.189583 3.453020 9.195358 7.419966 5.030060 6.979589 8.070088 7.145256 0.000000 2.580767 8.195086 5.840920 9.741280 9.119946 4.848537 3.984894 3.456000 4.696000 2.167569 6.229822 6.794459 4.831937 6.196669 9.077141 3.930923 1.093723 3.460721 2.191186 10.481140 9.183267 6.961001 4.635969 6.982912 8.899713 5.025195 0.000000 5.309934 9.677402 4.979387 9.662791 9.883254 5.941142 6.152766 3.448535 4.696648 3.906974 7.197012 8.386068 7.522199 8.526619 9.946994 2.171602 3.445127 1.094595 2.185467 11.465341 9.722801 7.302202 7.899696 9.572522 9.457397 2.534341 4.364300 0.000000 4.553986 9.889053 6.204465 10.703980 10.456208 6.186619 5.806952 3.934720 5.418154 3.420431 7.598657 8.494131 6.949179 8.209217 10.505600 3.437056 2.166178 2.186647 1.095284 11.995465 10.440264 8.048033 6.974736 9.124808 10.166099 4.361793 2.523890 2.515291 0.000000 8.214730 2.642665 7.284221 3.689909 3.150989 6.257515 6.814383 8.686120 7.329221 9.030183 4.881814 4.020028 6.231412 4.868558 2.178214 9.847556 10.407724 11.118266 11.367367 1.102717 2.773575 4.793570 7.007836 4.658681 3.099313 9.806627 10.790348 12.016017 12.421261 0.000000 8.038095 2.635844 7.051981 4.117474 4.283056 6.068821 6.651558 8.459670 7.108007 8.822900 4.714940 3.925032 6.122322 4.803308 2.167768 9.603789 10.196775 10.873132 11.136730 1.102466 3.478054 4.609623 6.917497 4.664045 2.514145 9.555109 10.595147 11.761581 12.189872 1.792523 0.000000 8.700559 3.373751 6.938172 2.968694 3.665854 6.460697 7.308282 8.715482 7.264302 9.302003 5.043117 4.596887 7.014308 5.750415 2.179075 9.718371 10.712152 11.066753 11.513884 1.103179 2.768045 4.598656 7.926818 5.798151 2.528039 9.498088 11.239793 11.869252 12.598685 1.799063 1.794800 0.000000 7.773612 4.397725 4.993062 0.995697 2.430146 5.427254 6.599471 7.045532 5.652734 7.944829 4.357296 4.765507 6.886679 6.081222 3.280331 7.732093 9.283632 9.088969 9.786839 4.023615 1.977395 3.538014 7.919773 6.619032 3.423770 7.307870 10.013601 9.726352 10.857491 4.347042 5.012032 3.744203 0.000000 0.7259523 0.1592493 0.1374370 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= 224 224 225 225 225 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9635 LenP2D= 31167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.48D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.414757199590 -991.330733168399 0.084024031191 -991.656493390392 -0.325760221993 -991.664181100462 -0.007687710070 -991.782592727575 -0.118411627113 -991.786752287698 -0.004159560122 -991.787538042560 -0.000785754863 -991.787765411181 -0.000227368620 -991.787796360578 -0.000030949397 -991.787799260804 -0.000002900226 -991.787830708084 -0.000031447280 -991.787830801006 -0.000000092922 -991.787830988608 -0.000000187602 -991.787831072411 -0.000000083802 -991.787831083182 -0.000000010772 -991.787831083896 -0.000000000713 -991.787831083908 -0.000000000012 -991.787831083956 -0.000000000048 -991.787831084 18 9.882425503947e+02 -5.465168268108e+03 1.911393566481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.10602720e-01 -3.75699814e-01 3.49848326e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000340861 -0.001366441 -0.000391366 0.002723351 -0.008072513 0.000344857 0.032068614 0.076098564 0.015933492 -0.016594757 0.023244119 0.011364241 0.041136497 -0.019807298 -0.055323808 -0.003518871 0.008158444 0.001894572 -0.003514403 -0.018311371 -0.003537520 0.003617390 0.004975585 0.001087651 -0.025214664 -0.070366069 -0.014414908 -0.009920848 -0.013027919 -0.003093651 0.004888335 0.008866947 0.003651338 0.002201054 -0.011429075 -0.004421905 -0.004968627 -0.000478199 -0.000493128 0.002545418 -0.001528357 -0.000584026 0.010145943 -0.002299783 0.000300317 0.003200935 0.009376527 0.001960968 0.001210753 -0.000648462 -0.000034333 -0.006130868 0.008993529 0.001101954 -0.013336917 -0.002246545 -0.001493850 0.011334257 -0.003445799 0.004220226 -0.029451352 0.014278965 0.048798306 -0.002267077 -0.002027084 -0.000870613 -0.001836571 -0.001147486 -0.000229776 0.001548158 -0.000146426 0.000178469 0.004451745 -0.000153221 -0.006256070 0.001334424 -0.000595478 0.000012497 0.000129724 -0.003540003 -0.000625306 -0.002644438 0.003220043 0.000374445 -0.002500105 -0.000642485 -0.000314654 -0.002191774 0.002206517 -0.002664597 -0.002990106 0.000212919 0.002790102 0.002222256 0.004222158 0.001785131 0.001981662 -0.002574304 -0.001049055 0.076098564 0.015703115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -991.804284640163 -991.804550741437 -0.000266101275 -991.804551734623 -0.000000993185 -991.804608991272 -0.000057256650 -991.804596089175 0.000012902098 -991.804609578394 -0.000013489219 -991.804610276962 -0.000000698568 -991.804610331275 -0.000000054313 -991.804610345575 -0.000000014299 -991.804610345914 -0.000000000339 -991.804610345975 -0.000000000061 -991.804610345971 0.000000000004 -991.804610346 12 9.872007450951e+02 -5.433141573320e+03 1.896039426651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837880 -18.825334 -18.807974 -18.782937 -18.745139 -10.050754 -9.991686 -9.991156 -9.988935 -9.988798 -9.980762 -9.934561 -9.931425 -9.929372 -9.928563 -9.928101 -9.925234 -9.921922 -9.921595 -9.920371 -9.909811 -1.032321 -1.022608 -0.986432 -0.952714 -0.938955 -0.806052 -0.794661 -0.743232 -0.723719 -0.710172 -0.697766 -0.676985 -0.628804 -0.614589 -0.600533 -0.573236 -0.554779 -0.543806 -0.521615 -0.510630 -0.482057 -0.479692 -0.463261 -0.444866 -0.435535 -0.424240 -0.420993 -0.417887 -0.407084 -0.401551 -0.397045 -0.389569 -0.371782 -0.369819 -0.364110 -0.361389 -0.357207 -0.352650 -0.352021 -0.342079 -0.336752 -0.332651 -0.324390 -0.305025 -0.299184 -0.290758 -0.284934 -0.247937 -0.247389 -0.241556 -0.233477 -0.204916 -0.200642 -0.104709 -0.069850 -0.057843 -0.049461 -0.036503 0.009486 0.022479 0.046124 0.052491 0.084139 0.085273 0.095805 0.101994 0.117593 0.121913 0.123552 0.127274 0.127926 0.136362 0.140864 0.146526 0.153069 0.154523 0.168165 0.173132 0.176441 0.186810 0.194636 0.205814 0.208953 0.219804 0.231007 0.237248 0.240497 0.244392 0.249594 0.256821 0.260531 0.268874 0.273165 0.279870 0.281144 0.290792 0.294068 0.315096 0.316619 0.322922 0.326290 0.336034 0.338011 0.344560 0.351639 0.354002 0.355529 0.359609 0.365831 0.369199 0.378616 0.379406 0.389590 0.398241 0.403487 0.405960 0.412664 0.415191 0.419072 0.426368 0.439724 0.454635 0.469437 0.472542 0.478189 0.492623 0.494427 0.497374 0.502161 0.515201 0.529080 0.560446 0.567363 0.588169 0.591615 0.603817 0.609422 0.615038 0.624296 0.641312 0.647040 0.660958 0.677149 0.691158 0.693109 0.735686 0.758959 0.769572 0.786467 0.791914 0.826080 0.828614 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85935 0.94569 0.90797 1.01838 1.16614 1.26045 0.19127 0.33427 0.44956 1.13234 0.85931 0.94513 0.91750 1.01066 1.11646 1.30109 0.21765 0.30874 0.45442 1.13253 0.85917 0.97353 0.86898 1.28389 1.08910 0.99230 0.42521 0.26588 0.35671 1.13237 0.85936 0.95479 0.88696 1.26108 1.00084 1.18144 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0.81408 0.74997 0.54317 0.89955 0.94385 0.78939 0.06233 0.13450 0.23939 1.17439 0.81414 0.75261 0.54021 0.92488 0.91796 0.76891 0.05582 0.07085 0.23120 1.17444 0.81413 0.75841 0.54286 0.94275 0.90494 0.74708 0.13809 -0.03927 0.22611 1.17421 0.81428 0.72590 0.71147 0.84785 0.93169 0.94194 0.12291 0.20573 0.23346 1.17469 0.81389 0.81227 0.24510 0.71258 0.81460 0.89475 0.18315 0.09750 0.08647 0.50735 0.19391 0.51048 0.22443 0.51031 0.22698 0.51095 0.23798 0.50945 0.21067 0.51071 0.22586 0.51487 0.24855 0.51486 0.24857 0.50661 0.24827 0.50721 0.24893 0.50699 0.26219 0.47041 0.14288 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.265388 -0.263295 -0.247309 -0.414241 -0.196303 0.187899 0.164846 0.181298 0.065941 0.179277 -0.489170 0.377349 -0.333744 -0.372051 -0.064985 -0.355192 -0.350561 -0.250974 -0.209535 -0.709428 0.164984 0.298739 0.265089 0.262707 0.251070 0.279886 0.263425 0.236582 0.236575 0.245123 0.243866 0.230813 0.386707 0.00000 -2.07325605e-01 -3.50336845e-01 3.17383543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5270 -0.8905 0.8067 1.3120 -90.5127 -113.5415 -127.0837 3.8108 8.3400 -3.2063 19.8666 -3.1622 -16.7044 3.8108 8.3400 -3.2063 -50.4956 19.0956 -22.2695 5.5156 52.6282 10.7128 0.8005 9.5339 -33.6743 -18.8190 -6765.3595 -1453.3209 -384.2130 215.3192 89.4650 242.8876 -46.0580 -46.0840 -31.1101 -1429.5911 -1485.4760 -344.8118 -42.8267 -92.3228 81.2706 0 -991.8046103 5.254E-9 2.266E-5 14.7703325,-2.3510242,-12.4193083,2.8332092,6.2005983,-2.3837928 C01 [X(C16H12O5)] -0.2073256 -0.3503368 0.3173835 @ 0.000005491 0.000006229 -0.000000902 -0.000050728 -0.000057778 -0.000026538 0.000000292 -0.000000244 0.000010285 -0.000002540 -0.000066490 -0.000042569 0.000001412 -0.000020354 -0.000037977 -0.000010335 -0.000024569 -0.000010368 -0.000014352 0.000006089 -0.000008293 -0.000011483 -0.000009487 0.000004507 0.000015144 0.000021471 -0.000004347 0.000001940 -0.000013199 0.000002582 0.000007561 -0.000010994 -0.000000936 0.000040977 0.000012055 0.000029890 0.000018213 -0.000003739 -0.000005550 -0.000022138 -0.000002533 -0.000015171 0.000086163 0.000051452 0.000018959 0.000008784 -0.000000322 0.000001446 -0.000004078 0.000005844 -0.000002453 -0.000008390 0.000002146 0.000002067 -0.000005606 -0.000003788 -0.000001644 -0.000036648 -0.000005938 0.000011509 -0.000007282 0.000113632 0.000059724 -0.000004610 0.000003216 0.000004899 -0.000000479 -0.000000059 -0.000002156 0.000005279 0.000000975 -0.000001756 -0.000011087 -0.000011056 -0.000002292 -0.000003426 -0.000002890 0.000004106 0.000001916 -0.000002624 -0.000003030 -0.000003050 -0.000001856 0.000003434 -0.000001800 -0.000001458 -0.000000071 -0.000000399 0.000001014 -0.000002811 0.000005031 -0.000000168 0.000000342 0.000003046 0.000001347 -0.000001430 -0.000002817 0.000014079 0.000016541 272.16819999999984 AuxInfo=1/0/N:20,18,19,16,17,14,13,11,15,12,8,6,10,7,9,21,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33OOO1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s1s6;;s3s6s8;s1s8;s6;s2s11;s7;s12s13;s2;s8;s10;s16;s17s18;s15;s4s5s15;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000183928 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,13,11,15,12,8,6,10,7,9,21,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33OOO1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s1s6;;s3s6s8;s1s8;s6;s2s11;s7;s12s13;s2;s8;s10;s16;s17s18;s15;s4s5s15;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27572.inp" -scrdir="/scratch/" chk=000183928-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000036 0.039755 0.012039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.539008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.0967816665 234 552 234 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:20,18,19,16,17,14,13,11,15,12,8,6,10,7,9,21,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33OOO1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s1s6;;s3s6s8;s1s8;s6;s2s11;s7;s12s13;s2;s8;s10;s16;s17s18;s15;s4s5s15;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.614396 0.000000 4.211070 5.263922 0.000000 7.402406 3.635006 4.761853 0.000000 6.723036 2.901610 5.374434 2.330817 0.000000 2.477591 3.771042 2.419798 4.990044 4.704606 0.000000 1.406665 4.211733 3.692799 6.155107 5.461987 1.418455 0.000000 2.475539 6.263262 2.423162 6.808597 6.780800 2.501333 2.836868 0.000000 2.936506 5.014384 1.274567 5.354996 5.486789 1.484697 2.524134 1.483445 0.000000 1.404572 6.475367 3.700265 7.660054 7.274659 2.842555 2.417172 1.422547 2.529104 0.000000 3.755968 2.496850 2.884767 3.783861 3.575438 1.420949 2.447574 3.820008 2.518382 4.262438 0.000000 4.214933 1.407047 4.287962 4.104130 3.361573 2.445241 2.809595 4.945301 3.804424 5.076413 1.404800 0.000000 2.395521 3.682235 4.885088 6.367778 5.334616 2.467517 1.414102 4.249687 3.827109 3.683967 2.841468 2.450326 0.000000 3.683070 2.380254 5.116008 5.477885 4.378881 2.831799 2.427447 5.117091 4.316479 4.843123 2.454720 1.424624 1.400089 0.000000 6.532687 1.465740 5.156416 2.397960 2.497799 4.330411 5.139677 6.674181 5.266855 7.167875 2.910389 2.463084 4.909845 3.730975 0.000000 3.747708 7.524439 2.905918 7.593502 7.802893 3.826219 4.257073 1.421880 2.526803 2.440568 5.035654 6.260369 5.668427 6.524833 7.776770 0.000000 2.389512 7.837900 4.896862 9.039945 8.612495 4.253517 3.680985 2.476323 3.833460 1.412546 5.672099 6.432437 4.783753 6.058513 8.573989 2.837468 0.000000 4.215633 8.719280 4.307966 8.971072 9.054740 4.956105 5.078867 2.456273 3.815735 2.812405 6.265114 7.397368 6.437575 7.469969 9.080950 1.403344 2.457679 0.000000 3.681048 8.852497 5.129249 9.616507 9.411728 5.123022 4.842770 2.839441 4.322871 2.426988 6.527785 7.466651 6.062001 7.265831 9.430058 2.446125 1.406185 1.423277 0.000000 7.912832 2.401393 6.648430 3.196445 3.307118 5.812081 6.507968 8.187505 6.786978 8.633027 4.401725 3.724591 6.076918 4.763672 1.535877 9.295926 10.030496 10.599084 10.925910 0.000000 6.729365 2.475025 4.927293 1.401126 1.244005 4.466837 5.406619 6.600523 5.188184 7.217833 3.162313 3.081097 5.370051 4.353340 1.539335 7.592604 8.608678 8.915538 9.363248 2.522461 0.000000 4.617202 2.836888 2.512375 2.956290 3.366320 2.144128 3.416390 4.132228 2.668941 4.875099 1.095056 2.210541 3.935110 3.471735 2.664380 5.138009 6.278997 6.473452 6.955683 4.178635 2.707256 0.000000 2.591010 4.559554 5.833486 7.416891 6.235318 3.449688 2.170549 4.850575 4.693631 3.992756 3.934631 3.451117 1.093329 2.179857 5.876979 6.230008 4.837215 6.805148 6.206663 6.940166 6.362070 5.027848 0.000000 4.570963 2.547836 6.183446 5.993870 4.696557 3.925092 3.430124 6.185628 5.409760 5.818649 3.432100 2.170720 2.177658 1.093691 4.011595 7.599450 6.960238 8.505395 8.222078 4.730937 4.750942 4.367542 2.536428 0.000000 6.422949 2.123340 4.611676 2.450557 3.299075 4.109498 5.080838 6.293267 4.857493 6.914302 2.749214 2.706495 5.068270 4.052770 1.106866 7.306598 8.319449 8.638446 9.082374 2.186119 2.161821 2.269242 6.087123 4.504294 0.000000 4.624526 7.648819 2.562003 7.222670 7.714561 4.163373 4.890796 2.155947 2.700965 3.420195 5.163170 6.495651 6.296436 6.977804 7.692755 1.095003 3.932012 2.189583 3.453019 9.195358 7.419967 5.030060 6.979589 8.070089 7.145257 0.000000 2.580766 8.195085 5.840920 9.741280 9.119946 4.848537 3.984893 3.456001 4.696000 2.167569 6.229822 6.794459 4.831936 6.196668 9.077140 3.930923 1.093723 3.460721 2.191186 10.481140 9.183267 6.961000 4.635969 6.982912 8.899713 5.025195 0.000000 5.309934 9.677402 4.979388 9.662792 9.883254 5.941142 6.152766 3.448535 4.696648 3.906974 7.197011 8.386068 7.522199 8.526619 9.946993 2.171602 3.445127 1.094595 2.185467 11.465342 9.722802 7.302203 7.899696 9.572522 9.457398 2.534341 4.364300 0.000000 4.553985 9.889052 6.204466 10.703980 10.456208 6.186619 5.806951 3.934721 5.418154 3.420431 7.598656 8.494132 6.949179 8.209217 10.505599 3.437056 2.166178 2.186648 1.095284 11.995465 10.440264 8.048033 6.974736 9.124807 10.166099 4.361793 2.523890 2.515291 0.000000 8.214729 2.642665 7.284220 3.689908 3.150988 6.257515 6.814382 8.686119 7.329221 9.030182 4.881814 4.020027 6.231411 4.868558 2.178214 9.847556 10.407724 11.118266 11.367366 1.102717 2.773574 4.793569 7.007835 4.658681 3.099313 9.806627 10.790347 12.016017 12.421260 0.000000 8.038095 2.635845 7.051981 4.117474 4.283056 6.068821 6.651558 8.459670 7.108008 8.822900 4.714941 3.925032 6.122322 4.803308 2.167769 9.603790 10.196776 10.873133 11.136731 1.102466 3.478054 4.609624 6.917497 4.664045 2.514145 9.555109 10.595147 11.761582 12.189873 1.792524 0.000000 8.700559 3.373751 6.938171 2.968693 3.665854 6.460697 7.308281 8.715481 7.264302 9.302003 5.043117 4.596886 7.014308 5.750415 2.179075 9.718371 10.712152 11.066753 11.513883 1.103179 2.768045 4.598656 7.926818 5.798151 2.528039 9.498088 11.239793 11.869252 12.598685 1.799063 1.794800 0.000000 7.773612 4.397724 4.993062 0.995696 2.430146 5.427254 6.599470 7.045531 5.652734 7.944829 4.357296 4.765507 6.886679 6.081221 3.280330 7.732094 9.283632 9.088969 9.786839 4.023615 1.977395 3.538014 7.919773 6.619032 3.423770 7.307870 10.013601 9.726353 10.857491 4.347042 5.012033 3.744203 0.000000 C16H12O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:20,18,19,16,17,14,13,11,15,12,8,6,10,7,9,21,3,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:33OOO1OO1C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;;s1s6;;s3s6s8;s1s8;s6;s2s11;s7;s12s13;s2;s8;s10;s16;s17s18;s15;s4s5s15;s11;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7259523 0.1592493 0.1374370 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9635 LenP2D= 31167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.48D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -991.432937109866 -991.265579290807 0.167357819059 -991.663846662754 -0.398267371947 -991.612300654261 0.051546008493 -991.753593708037 -0.141293053776 -991.801882548094 -0.048288840057 -991.803527555366 -0.001645007272 -991.804371813190 -0.000844257825 -991.804490508824 -0.000118695634 -991.804499250366 -0.000008741541 -991.804610682114 -0.000111431748 -991.804610037280 0.000000644834 -991.804610944344 -0.000000907064 -991.804610966803 -0.000000022460 -991.804611034275 -0.000000067472 -991.804611037510 -0.000000003235 -991.804611037798 -0.000000000288 -991.804611037790 0.000000000008 -991.804611037795 -0.000000000005 -991.804611038 19 9.872007667903e+02 -5.433141748776e+03 1.896039589282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500034. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 6.57D+02 1.79D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.42D+02 3.39D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.57D+00 1.04D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 8.04D-04 2.59D-03. 87 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.23D-07 3.50D-05. 19 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.62D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.87D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 505 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.399 16.409 200.248 -13.006 12.683 96.906 504.859 8.262 492.260 -31.748 63.308 172.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2582.700S 2017-10-14T19:02:12.000+02:00 -18.83788 -18.82533 -18.80797 -18.78293 -18.74514 -10.05075 -9.99168 -9.99116 -9.98894 -9.98879 -9.98077 -9.93456 -9.93142 -9.92936 -9.92857 -9.92811 -9.92523 -9.92193 -9.92159 -9.92036 -9.90981 -1.03232 -1.02261 -0.98643 -0.95271 -0.93896 -0.80605 -0.79466 -0.74323 -0.72372 -0.71017 -0.69777 -0.67698 -0.62881 -0.61459 -0.60053 -0.57324 -0.55478 -0.54381 -0.52161 -0.51063 -0.48205 -0.47969 -0.46326 -0.44486 -0.43553 -0.42424 -0.42099 -0.41789 -0.40708 -0.40155 -0.39705 -0.38957 -0.37178 -0.36982 -0.36411 -0.36139 -0.35721 -0.35265 -0.35202 -0.34208 -0.33675 -0.33265 -0.32439 -0.30502 -0.29918 -0.29075 -0.28493 -0.24793 -0.24739 -0.24156 -0.23347 -0.20492 -0.20064 -0.10471 -0.06985 -0.05784 -0.04946 -0.03650 0.00949 0.02248 0.04613 0.05249 0.08414 0.08527 0.09581 0.10200 0.11759 0.12192 0.12355 0.12728 0.12793 0.13636 0.14087 0.14653 0.15307 0.15452 0.16816 0.17313 0.17644 0.18682 0.19464 0.20582 0.20897 0.21981 0.23102 0.23725 0.24054 0.24440 0.24960 0.25683 0.26055 0.26889 0.27318 0.27988 0.28115 0.29080 0.29408 0.31511 0.31662 0.32292 0.32630 0.33603 0.33803 0.34457 0.35164 0.35400 0.35553 0.35963 0.36585 0.36920 0.37862 0.37943 0.38960 0.39822 0.40350 0.40598 0.41267 0.41519 0.41907 0.42636 0.43972 0.45463 0.46945 0.47254 0.47819 0.49263 0.49442 0.49738 0.50217 0.51519 0.52908 0.56045 0.56736 0.58817 0.59161 0.60382 0.60942 0.61502 0.62429 0.64131 0.64704 0.66094 0.67716 0.69116 0.69311 0.73567 0.75895 0.76957 0.78646 0.79193 0.82608 0.82861 0.83651 0.84402 0.84798 0.86564 0.88273 0.88870 0.91121 0.92479 0.92951 0.94332 0.94863 0.96540 0.98760 0.99094 1.00214 1.00653 1.04917 1.06444 1.07786 1.08239 1.09111 1.11526 1.12590 1.13924 1.17383 1.18114 1.19026 1.21520 1.23161 1.26031 1.29363 1.29745 1.36108 1.45730 1.48275 1.61419 1.67718 1.71198 1.74878 1.84549 22.23710 22.38111 22.42203 22.49072 22.53284 22.54379 22.55170 22.56793 22.60275 22.61844 22.65722 22.66533 22.69930 22.71302 22.76604 22.78407 41.44838 41.52008 41.52786 41.56155 41.57025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.265391 -0.263259 -0.247331 -0.414252 -0.196316 0.188007 0.164826 0.181348 0.065976 0.179310 -0.489170 0.377169 -0.333753 -0.372062 -0.065056 -0.355166 -0.350574 -0.250978 -0.209580 -0.709501 0.165039 0.298781 0.265091 0.262712 0.251121 0.279876 0.263411 0.236580 0.236585 0.245139 0.243881 0.230831 0.386707 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.265391 -0.263259 -0.247331 -0.027545 -0.196316 0.188007 0.164826 0.181348 0.065976 0.179310 -0.190389 0.377169 -0.068663 -0.109350 0.186065 -0.075290 -0.087163 -0.014398 0.027005 0.010350 0.165039 0.00000 -1.82689765e-01 3.43074619e-01 -3.39798408e-01 2.98398823e+02 1.64085112e+01 2.00247763e+02 -1.30060464e+01 1.26829907e+01 9.69062774e+01 -7.1095 -0.0004 0.0006 0.0011 3.4015 5.4365 18.6559 30.4844 38.1519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6036 30.4632 38.1470 60.7436 89.0007 110.7616 150.9862 164.3370 194.7215 218.8240 230.7240 256.6021 262.7363 279.1700 303.5089 344.1126 376.7108 408.7739 413.1144 439.5391 458.0894 491.5574 518.0952 526.7533 559.4007 570.6449 603.1128 609.0765 617.6010 638.8214 681.0970 695.3031 702.4680 721.1024 756.7889 770.0331 777.6274 805.0041 832.3577 837.9794 859.3795 882.2614 911.0108 918.3193 963.6065 973.6001 982.2399 1000.5272 1021.4492 1025.7297 1036.9599 1088.0141 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