Gaussian 09 GINC-KIMIK2019 CBGUSER 000238510 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1146999999999 0 1 AuxInfo=1/0/N:16,8,9,15,7,11,6,10,12,13,14,1,2,4,5,3/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:32O1O1OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s10;s2s11;s4s12;s3s5s13;s3;s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26615.inp" -scrdir="/scratch/" chk=000238510.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 000238510 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 13 15 15 15 16 16 16 10 12 14 15 13 14 7 8 9 17 10 18 19 20 21 22 23 24 25 11 12 26 27 13 14 16 28 29 30 31 32 1.2065 1.1998 1.351 1.4742 1.1946 1.2058 1.5438 1.5319 1.5325 1.1191 1.5028 1.115 1.1117 1.0948 1.096 1.0971 1.0962 1.096 1.096 1.5311 1.492 1.1233 1.115 1.5542 1.5447 1.5106 1.1066 1.1038 1.0979 1.1007 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 7 7 7 8 8 9 6 6 6 10 10 18 6 6 6 20 20 21 6 6 6 23 23 24 1 1 7 10 10 10 12 12 26 2 2 11 4 4 12 3 3 5 3 3 3 16 16 28 15 15 15 30 30 31 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 8 9 17 9 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 7 11 11 12 26 27 26 27 27 11 13 13 12 14 14 5 13 13 16 28 29 28 29 29 30 31 32 31 32 32 118.2958 110.8619 109.6411 108.6068 110.7929 108.7406 108.1229 113.3819 109.8912 109.7707 109.2038 109.1253 105.1367 112.229 111.3024 111.6804 107.4433 106.8673 107.0272 111.1659 111.6947 111.9414 107.2542 107.1018 107.4225 123.5241 119.078 117.3958 115.2111 108.4348 108.3213 109.529 111.0437 103.6391 127.8913 120.3629 111.7368 123.938 123.5537 112.3837 126.1266 109.3883 124.4735 109.7597 99.8971 108.2268 113.6525 113.214 111.1503 111.3821 111.6579 111.7696 107.1874 107.4068 107.1785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 6 6 18 18 19 19 1 1 1 7 7 7 10 10 26 26 27 27 2 2 11 11 4 4 12 12 3 3 3 28 28 28 29 29 29 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 15 15 15 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 5 13 16 28 29 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 11 1 11 1 11 12 26 27 12 26 27 2 13 2 13 2 13 4 14 4 14 3 5 3 5 30 31 32 30 31 32 30 31 32 0.5622 -178.2405 75.6755 -164.628 -48.3281 -61.2942 176.1899 61.0305 176.0644 53.5486 -61.6109 58.1182 -64.3977 -179.5571 59.2873 179.7473 -60.6987 -178.7422 -58.2822 61.2719 -60.0447 60.4152 179.9693 -178.8561 -59.0968 61.412 58.4617 178.2209 -61.2703 -60.6089 59.1503 179.6591 119.5284 -59.9363 -117.5757 62.9596 -3.154 177.3813 130.9439 7.8237 -104.0283 -49.5667 -172.6869 75.4611 -3.5049 177.5906 119.0318 -59.8726 -127.1058 53.9898 90.6957 -93.2419 -90.3063 85.7561 -76.5654 104.6077 107.3545 -71.4723 170.1121 -70.0914 49.9597 59.2134 179.0099 -60.939 -68.844 50.9526 171.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7259 LenP2D= 23531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.18D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00131 0.00282 0.00293 0.00342 0.00350 0.00571 0.00650 0.00712 0.00825 0.02273 0.02532 0.02758 0.03243 0.03615 0.04101 0.04414 0.04627 0.04787 0.04932 0.05194 0.05406 0.05434 0.05471 0.05557 0.05563 0.05600 0.05676 0.05905 0.06199 0.09654 0.10062 0.11657 0.13109 0.13641 0.13785 0.15346 0.15892 0.15983 0.15998 0.16005 0.16010 0.16016 0.16038 0.16068 0.16659 0.16811 0.18842 0.20261 0.22671 0.22769 0.23385 0.24409 0.24829 0.25138 0.25244 0.25915 0.26574 0.27256 0.28291 0.28327 0.28813 0.29308 0.29459 0.31087 0.31174 0.31619 0.31937 0.32177 0.32306 0.32434 0.32970 0.33288 0.33599 0.33794 0.33923 0.33980 0.34023 0.34114 0.34140 0.34148 0.34261 0.34775 0.35116 0.41472 0.52992 0.83171 1.01284 1.02285 1.04995 RFO step: Lambda=-5.62139418D-08. 1 2 3 0.00306563 0.00000272 0.00000000 0.00000138 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.37263 2.38053 2.59254 2.85236 2.36913 2.36468 2.94708 2.92280 2.92239 2.09903 2.87640 2.09546 2.08806 2.09007 2.08814 2.09078 2.08872 2.08955 2.09114 2.93478 2.85858 2.09179 2.09363 2.92584 2.90061 2.88969 2.08002 2.08578 2.08938 2.08336 2.08438 2.03902 1.94254 1.91377 1.90008 1.93962 1.88819 1.87791 1.99370 1.90328 1.91965 1.88433 1.87708 1.88248 1.95798 1.93183 1.92904 1.88068 1.87650 1.88513 1.93259 1.94623 1.93219 1.88504 1.88098 1.88455 2.14070 2.07935 2.06261 2.03131 1.85838 1.90475 1.89322 1.90290 1.86628 2.17935 2.06131 2.04246 2.13556 2.14588 2.00065 2.21459 1.94790 2.12032 1.92303 1.79784 1.88736 1.96646 1.95443 1.92702 1.90824 1.93930 1.93692 1.88892 1.88955 1.89963 0.04394 -3.12679 1.48516 -2.69627 -0.65611 -1.07754 3.09591 1.03490 3.05237 0.94263 -1.11838 1.00216 -1.10757 3.11460 1.02516 3.12648 -1.06892 -3.11957 -1.01825 1.06953 -1.06162 1.03970 3.12748 -3.12541 -1.02593 1.07265 1.00278 3.10226 -1.08235 -1.06139 1.03808 3.13667 2.15573 -0.95078 -2.00725 1.16944 0.01987 -3.08663 2.52034 0.40784 -1.60087 -0.65508 -2.76757 1.50690 -0.73834 2.39090 1.35554 -1.79841 -2.90127 0.22797 2.87874 -0.31172 -0.25136 2.84137 -1.33421 1.78005 1.85657 -1.31235 3.06432 -1.13505 0.98119 1.06730 -3.13207 -1.01582 -1.11751 0.96631 3.08255 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 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0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00028 0.00008 -0.00009 -0.00020 -0.00003 -0.00006 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00012 0.00003 0.00010 0.00009 0.00013 0.00022 -0.00023 -0.00003 -0.00020 0.00004 0.00007 -0.00010 -0.00001 -0.00007 0.00007 0.00006 0.00001 -0.00006 -0.00007 -0.00001 -0.00003 0.00004 0.00001 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00036 -0.00025 0.00043 0.00044 0.00047 -0.00064 -0.00063 -0.00056 -0.00062 -0.00061 -0.00053 -0.00061 -0.00060 -0.00053 -0.00008 -0.00010 -0.00006 -0.00012 -0.00013 -0.00010 -0.00010 -0.00011 -0.00008 -0.00018 -0.00016 -0.00018 -0.00015 -0.00013 -0.00015 -0.00019 -0.00017 -0.00019 0.00016 -0.00015 0.00031 -0.00001 0.00012 -0.00020 -0.00204 -0.00190 -0.00183 -0.00174 -0.00160 -0.00153 0.00313 0.00318 0.00319 0.00323 0.00280 0.00285 -0.00027 -0.00041 -0.00031 -0.00045 0.00019 0.00028 0.00032 0.00042 -0.00050 -0.00051 -0.00050 -0.00048 -0.00049 -0.00047 -0.00058 -0.00059 -0.00057 2.37266 2.38048 2.59243 2.85244 2.36912 2.36471 2.94701 2.92285 2.92236 2.09901 2.87646 2.09548 2.08807 2.09007 2.08814 2.09078 2.08871 2.08955 2.09115 2.93460 2.85866 2.09181 2.09364 2.92587 2.90062 2.88966 2.08002 2.08577 2.08939 2.08336 2.08437 2.03909 1.94253 1.91375 1.90008 1.93962 1.88823 1.87791 1.99398 1.90336 1.91956 1.88414 1.87704 1.88242 1.95796 1.93186 1.92907 1.88066 1.87648 1.88513 1.93259 1.94622 1.93220 1.88506 1.88097 1.88453 2.14058 2.07937 2.06272 2.03140 1.85852 1.90496 1.89298 1.90287 1.86607 2.17939 2.06138 2.04236 2.13555 2.14581 2.00073 2.21465 1.94791 2.12025 1.92297 1.79783 1.88732 1.96650 1.95444 1.92706 1.90826 1.93931 1.93691 1.88890 1.88953 1.89964 0.04359 -3.12704 1.48558 -2.69583 -0.65564 -1.07818 3.09528 1.03434 3.05175 0.94202 -1.11892 1.00155 -1.10817 3.11407 1.02508 3.12638 -1.06899 -3.11969 -1.01838 1.06943 -1.06172 1.03959 3.12740 -3.12559 -1.02609 1.07247 1.00263 3.10213 -1.08250 -1.06158 1.03792 3.13648 2.15589 -0.95093 -2.00694 1.16943 0.01998 -3.08683 2.51830 0.40595 -1.60270 -0.65682 -2.76917 1.50537 -0.73521 2.39408 1.35872 -1.79517 -2.89847 0.23081 2.87847 -0.31212 -0.25168 2.84091 -1.33403 1.78034 1.85689 -1.31193 3.06381 -1.13556 0.98070 1.06682 -3.13255 -1.01629 -1.11809 0.96572 3.08198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.009848 0.003066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.137360e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 13 15 15 15 16 16 16 10 12 14 15 13 14 7 8 9 17 10 18 19 20 21 22 23 24 25 11 12 26 27 13 14 16 28 29 30 31 32 1.2555 1.2597 1.3719 1.5094 1.2537 1.2513 1.5595 1.5467 1.5465 1.1108 1.5221 1.1089 1.105 1.106 1.105 1.1064 1.1053 1.1057 1.1066 1.553 1.5127 1.1069 1.1079 1.5483 1.5349 1.5292 1.1007 1.1037 1.1057 1.1025 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 7 7 7 8 8 9 6 6 6 10 10 18 6 6 6 20 20 21 6 6 6 23 23 24 1 1 7 10 10 10 12 12 26 2 2 11 4 4 12 3 3 5 3 3 3 16 16 28 15 15 15 30 30 31 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 8 9 17 9 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 7 11 11 12 26 27 26 27 27 11 13 13 12 14 14 5 13 13 16 28 29 28 29 29 30 31 32 31 32 32 116.8273 111.2995 109.6511 108.8664 111.1319 108.1855 107.5963 114.2307 109.0497 109.9881 107.9644 107.5486 107.8581 112.1838 110.6857 110.5261 107.7549 107.5157 108.0102 110.729 111.5106 110.7062 108.005 107.7725 107.9769 122.6533 119.1377 118.179 116.3853 106.4774 109.134 108.4734 109.0281 106.9298 124.8677 118.1045 117.0241 122.3584 122.9501 114.6289 126.8869 111.6067 121.4852 110.1817 103.0087 108.1376 112.6697 111.9803 110.4101 109.3341 111.1138 110.9771 108.2269 108.263 108.8408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 15 14 14 14 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 6 6 18 18 19 19 1 1 1 7 7 7 10 10 26 26 27 27 2 2 11 11 4 4 12 12 3 3 3 28 28 28 29 29 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 14 14 15 15 15 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 5 13 16 28 29 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 11 1 11 1 11 12 26 27 12 26 27 2 13 2 13 2 13 4 14 4 14 3 5 3 5 30 31 32 30 31 32 30 31 2.5178 -179.1517 85.0932 -154.4849 -37.5924 -61.7385 177.3826 59.2952 174.8878 54.0089 -64.0786 57.4197 -63.4591 178.4534 58.7374 179.134 -61.2447 -178.7382 -58.3417 61.2797 -60.8264 59.5702 179.1915 -179.0727 -58.7816 61.4584 57.4551 177.7461 -62.0139 -60.8132 59.4779 179.7179 123.514 -54.4754 -115.0068 67.0038 1.1382 -176.8512 144.4049 23.3677 -91.7228 -37.5331 -158.5703 86.3391 -42.3039 136.9883 77.6666 -103.0412 -166.2307 13.0616 164.9397 -17.86 -14.402 162.7983 -76.4447 101.9895 106.3735 -75.1922 175.5723 -65.0336 56.2183 61.1517 -179.4542 -58.2023 -64.0286 55.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.1146999999999 AuxInfo=1/0/N:16,8,9,15,7,11,6,10,12,13,14,1,2,4,5,3/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:32O1O1OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s10;s2s11;s4s12;s3s5s13;s3;s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.887186 0.000000 6.337111 3.717636 0.000000 5.616894 3.174037 3.011108 0.000000 5.077686 4.036798 2.280360 3.288806 0.000000 3.487481 3.738995 6.966579 4.947499 6.451272 0.000000 2.390944 2.989071 6.416097 5.050363 5.871639 1.543772 0.000000 3.600624 5.014600 7.943352 5.820120 7.043099 1.531942 2.532684 0.000000 4.774670 4.471360 7.905332 5.857091 7.716571 1.532473 2.514383 2.522325 0.000000 1.206489 2.915051 5.699925 4.644472 4.730117 2.546159 1.502770 3.044351 3.874083 0.000000 2.365425 2.421670 4.432799 3.257513 3.405693 3.142891 2.592264 3.738905 4.522702 1.531058 0.000000 3.518267 1.199799 3.385958 2.432268 3.176944 3.625693 3.071596 4.655108 4.679225 2.552707 1.492015 0.000000 4.800382 2.395905 2.365803 1.194611 2.439007 4.783563 4.527429 5.694948 5.811959 3.923843 2.521780 1.554236 0.000000 5.276796 3.291787 1.351007 2.419343 1.205798 6.075914 5.569418 6.886319 7.188116 4.680941 3.306240 2.574957 1.544734 0.000000 7.226998 4.957545 1.474225 4.418173 2.779713 8.294391 7.612900 9.217164 9.274231 6.769301 5.569950 4.672688 3.762504 2.426267 0.000000 6.861403 4.977224 2.441545 5.313579 3.171972 8.414868 7.483721 9.335860 9.400295 6.588944 5.643617 4.858913 4.400507 3.080885 1.510632 0.000000 3.875965 3.351865 6.234493 3.949018 5.820826 1.119070 2.176695 2.168122 2.160481 2.778174 2.778515 3.059387 3.957302 5.356321 7.619584 7.916776 0.000000 3.087310 2.293014 5.960483 4.836702 5.802606 2.190388 1.115013 3.498314 2.707267 2.145668 2.877626 2.790474 4.275343 5.318886 7.164235 7.013809 2.542133 0.000000 2.534369 3.891582 7.360770 6.154859 6.754748 2.186385 1.111740 2.787666 2.769603 2.142204 3.523698 4.087662 5.584434 6.530912 8.484274 8.209951 3.102047 1.768219 0.000000 3.104465 5.020295 7.584831 5.573986 6.413287 2.194177 2.800736 1.094799 3.490478 2.726068 3.265712 4.440344 5.378228 6.420492 8.782625 8.897523 2.528561 3.837921 3.156555 0.000000 4.649231 5.732402 8.511309 6.103767 7.664953 2.183539 3.495590 1.095951 2.770951 4.044483 4.506617 5.330725 6.183353 7.463640 9.836733 10.088404 2.517854 4.346566 3.794692 1.766078 0.000000 3.715715 5.637525 8.747730 6.807712 7.805297 2.189126 2.804646 1.097101 2.800795 3.427772 4.447058 5.404123 6.581248 7.701077 9.973923 9.959130 3.098130 3.806027 2.605596 1.760463 1.763209 0.000000 5.622936 5.252498 8.471965 6.135911 8.295876 2.182511 3.481362 2.770540 1.096233 4.710599 5.184333 5.349393 6.289855 7.744734 9.888070 10.146449 2.508176 3.726595 3.781664 3.780902 2.567322 3.142621 0.000000 5.155089 4.028538 7.504316 5.626863 7.623742 2.188919 2.768503 3.487281 1.095975 4.158659 4.664291 4.472946 5.577619 6.956472 8.874670 9.004372 2.506364 2.496622 3.130346 4.350138 3.778333 3.817176 1.765110 0.000000 4.910606 5.139534 8.712860 6.841329 8.446162 2.191967 2.790852 2.804308 1.095953 4.215862 5.154124 5.427537 6.688403 7.985439 10.030399 10.024026 3.093758 3.061741 2.589767 3.820264 3.143797 2.637222 1.763361 1.766792 0.000000 2.476871 3.126179 4.250015 3.638604 2.725807 4.179052 3.518660 4.556937 5.601824 2.166464 1.123273 2.146702 2.763978 3.011721 5.167030 5.151242 3.854031 3.828755 4.302146 3.883954 5.333580 5.193147 6.262971 5.771117 6.171578 0.000000 2.977242 3.175145 4.914639 3.085637 3.806316 2.958046 2.968516 3.295247 4.398229 2.158874 1.115036 2.159672 2.737100 3.720356 6.120872 6.408092 2.383781 3.438769 3.932216 2.730335 3.859487 4.177681 4.848535 4.691126 5.132026 1.759471 0.000000 8.122251 5.453082 1.989655 4.809041 3.786762 8.898903 8.277306 9.919534 9.755938 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7.349149 7.614714 8.485944 7.641318 7.660946 6.527286 5.114581 4.062733 2.583698 1.103746 2.195458 6.361869 7.029028 8.668214 8.551384 8.547958 9.456296 7.714999 7.027037 8.678530 6.923519 6.673523 1.810292 0.000000 9.515606 5.494430 3.446703 6.468364 4.211156 7.969348 8.040283 9.355304 7.877953 8.397187 7.619380 6.108080 5.568144 4.189119 2.163402 1.105653 7.202447 7.185366 8.944848 9.638814 9.518368 10.160319 8.067811 6.987509 8.767884 8.076787 8.034831 2.545060 2.555231 0.000000 7.966708 3.898598 2.796931 5.413855 2.930038 6.918078 6.751111 8.309516 7.082047 6.919099 6.113680 4.613425 4.329186 3.034455 2.183648 1.102468 6.179667 5.892981 7.673274 8.472922 8.635725 9.098606 7.461802 6.248832 7.949870 6.462027 6.654825 3.115009 2.526191 1.788975 0.000000 8.144230 4.296636 2.724357 5.595000 4.065185 6.365518 6.449038 7.807628 6.162048 6.994876 6.431532 4.968528 4.650554 3.605332 2.182334 1.103005 5.703777 5.572064 7.302335 8.192919 8.009526 8.542306 6.409915 5.230808 7.012837 7.040339 6.884017 2.550340 3.110485 1.789817 1.793728 0.000000 0.7904023 0.2680645 0.2435603 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= 186 186 186 187 187 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7394 LenP2D= 23985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.69D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -803.360944221111 -803.423898217650 -0.062953996539 -801.613157274840 1.810740942810 -803.600593178989 -1.987435904149 -803.775087955581 -0.174494776592 -803.818506280662 -0.043418325080 -803.833188503034 -0.014682222372 -803.834495916184 -0.001307413150 -803.834683852713 -0.000187936529 -803.834720602115 -0.000036749402 -803.834732684380 -0.000012082265 -803.834738483193 -0.000005798814 -803.834740308733 -0.000001825540 -803.834821772695 -0.000081463962 -803.834821926295 -0.000000153600 -803.834821903329 0.000000022966 -803.834821965657 -0.000000062327 -803.834821973158 -0.000000007501 -803.834821973345 -0.000000000187 -803.834821973390 -0.000000000045 -803.834821973417 -0.000000000027 -803.834821973 21 8.012438263958e+02 -4.104917925094e+03 1.387451471053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.50393390e-01 -1.44715373e-01 7.76699861e-02 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028317659 0.038820843 -0.065179519 -0.001355514 -0.081117852 -0.024126356 -0.001253453 -0.015508339 0.011758275 -0.002858246 0.000020184 0.089445137 0.013834576 0.063307395 -0.035191865 -0.004411464 -0.000608069 0.005008064 0.004462007 -0.017222442 -0.005977426 0.001845525 0.002924559 0.002273421 -0.001457068 -0.002607523 0.004027721 -0.023372073 -0.032008836 0.048639126 0.009577570 0.018990747 -0.003181079 -0.010658971 0.072624270 0.030819943 0.001661070 0.001518118 -0.085344115 -0.001229902 -0.049222011 0.034010295 -0.012138610 -0.003686869 0.005998979 0.003292335 0.000590125 -0.012497072 0.004118785 -0.001981816 -0.002130766 0.000421692 0.005612418 0.002573421 -0.000757244 0.004921273 0.001807092 -0.002703381 0.006925538 -0.002277197 0.001145103 0.000307366 0.006382962 0.003664896 -0.002844212 -0.004397882 0.001931783 0.001277155 0.006040002 -0.004937437 -0.004258474 -0.000634550 0.005087840 -0.000296935 -0.005187691 0.001454877 -0.007220100 0.003530690 -0.003897881 -0.004123343 0.000257791 -0.002745536 0.005515876 -0.006051659 -0.002058230 0.000179009 -0.001706155 -0.004907963 0.001007399 -0.001084557 0.000635663 0.002317974 0.000550738 -0.000708408 -0.004153426 0.001844233 0.089445137 0.022950445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.863138126838 -803.863207813401 -0.000069686563 -803.863205076265 0.000002737136 -803.863208511350 -0.000003435085 -803.863180355202 0.000028156148 -803.863179905024 0.000000450178 -803.863180509406 -0.000000604383 -803.863180542182 -0.000000032775 -803.863180562484 -0.000000020302 -803.863180565422 -0.000000002938 -803.863180565517 -0.000000000095 -803.863180565527 -0.000000000010 -803.863180565535 -0.000000000008 -803.863180566 13 8.001318517083e+02 -4.106865778121e+03 1.389168259830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 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 -18.835756 -18.821612 -18.808019 -18.795294 -18.774392 -10.060606 -10.041087 -10.034920 -10.011716 -9.977045 -9.936416 -9.925128 -9.913351 -9.907606 -9.893802 -9.892293 -1.041803 -1.012591 -0.998264 -0.971238 -0.963325 -0.754974 -0.728985 -0.725329 -0.672863 -0.653186 -0.624851 -0.610257 -0.563343 -0.527403 -0.509631 -0.495295 -0.472708 -0.447384 -0.443352 -0.436050 -0.433511 -0.423419 -0.419597 -0.416274 -0.402081 -0.397483 -0.384556 -0.377903 -0.372407 -0.360433 -0.355206 -0.349978 -0.347150 -0.344120 -0.336593 -0.332519 -0.319830 -0.307692 -0.299624 -0.297142 -0.294461 -0.283516 -0.264138 -0.230118 -0.215245 -0.165628 -0.083330 -0.081520 -0.052825 0.032263 0.063835 0.077037 0.087464 0.091243 0.096166 0.104051 0.112535 0.113179 0.120586 0.130795 0.137991 0.141001 0.144807 0.147289 0.152294 0.159701 0.168737 0.173383 0.180264 0.181810 0.184706 0.188758 0.195420 0.201815 0.212786 0.224736 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0.26815 0.51060 0.26991 0.50896 0.27669 0.51032 0.26778 0.51092 0.27050 0.50948 0.27889 0.49640 0.22112 0.49848 0.21399 0.51496 0.25114 0.51034 0.24900 0.50601 0.27144 0.50769 0.23546 0.50798 0.25859 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 O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.180198 -0.156218 -0.233339 -0.133131 -0.204909 -0.047086 -0.499437 -0.688969 -0.696725 0.198837 -0.585855 0.154299 0.020408 0.196178 -0.258285 -0.655092 0.216611 0.250064 0.239759 0.219747 0.219496 0.214351 0.221898 0.218583 0.211630 0.282480 0.287526 0.233905 0.240653 0.222542 0.256847 0.233430 0.00000 -1.03609357e+00 -1.18709868e+00 7.23567913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6335 -3.0173 1.8391 4.4070 -95.6246 -102.6885 -103.9476 -1.7949 7.4316 3.0000 5.1289 -1.9349 -3.1940 -1.7949 7.4316 3.0000 -329.5572 -369.9933 71.2074 -49.9829 -172.8531 59.1165 -69.1627 -138.4105 22.0249 5.1754 -4722.8925 -2005.4217 -888.3015 -396.9734 -3.2309 -46.2104 202.6973 -191.5827 208.3943 -1210.4336 -953.8385 -518.4777 184.2868 -82.0117 -44.3003 0 -803.8631806 4.956E-9 1.249E-5 3.8132396,-1.4385725,-2.3746671,-1.3344874,5.5252083,2.2304219 C01 [X(C11H16O5)] -1.0360936 -1.1870987 0.7235679 @ -0.000021158 -0.000002234 -0.000002257 0.000014317 0.000004757 0.000000839 0.000039655 0.000018869 -0.000026080 -0.000019349 0.000006936 -0.000000508 -0.000002185 0.000006869 -0.000007670 -0.000004659 -0.000008523 -0.000017029 0.000002368 0.000002259 0.000039402 0.000003539 -0.000005584 0.000005886 0.000001823 0.000003775 -0.000007670 0.000010168 0.000019309 0.000011845 -0.000006823 0.000015381 -0.000003525 -0.000026829 0.000022034 -0.000011419 0.000011131 -0.000014319 0.000008030 -0.000022269 -0.000022704 0.000039248 -0.000034565 -0.000014320 0.000003925 0.000008998 0.000003450 0.000006455 0.000025683 -0.000015931 0.000003826 0.000003811 0.000006700 -0.000020164 0.000000365 0.000002428 -0.000000227 -0.000002896 -0.000001623 0.000006838 0.000002015 0.000000944 -0.000002616 0.000001738 0.000001241 -0.000000944 0.000004159 -0.000003412 -0.000007025 0.000004162 -0.000000567 -0.000006244 0.000001805 0.000000077 -0.000006616 -0.000011780 -0.000004148 0.000005978 0.000010127 -0.000004000 0.000005032 -0.000003885 -0.000006543 -0.000002629 0.000007768 -0.000005155 -0.000001243 0.000001697 -0.000007463 -0.000004534 -0.000003845 0.000000951 -0.000002784 0.000004913 0.000000547 -0.000006121 212.1146999999999 AuxInfo=1/0/N:16,8,9,15,7,11,6,10,12,13,14,1,2,4,5,3/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:32O1O1OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s10;s2s11;s4s12;s3s5s13;s3;s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000238510 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:16,8,9,15,7,11,6,10,12,13,14,1,2,4,5,3/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:32O1O1OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s10;s2s11;s4s12;s3s5s13;s3;s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27879.inp" -scrdir="/scratch/" chk=000238510-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 000238510 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000146 0.000038 0.090254 0.030588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153599e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.7025153640 192 448 192 61 61 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 32 32 32 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 0 212.1146999999999 AuxInfo=1/0/N:16,8,9,15,7,11,6,10,12,13,14,1,2,4,5,3/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:32O1O1OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s10;s2s11;s4s12;s3s5s13;s3;s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.069069 0.000000 7.002316 3.494648 0.000000 5.243913 3.541224 3.084480 0.000000 6.784252 3.293811 2.347098 3.309222 0.000000 3.586559 3.899896 5.234221 4.044213 6.246059 0.000000 2.440394 3.251210 5.614327 4.558939 6.180345 1.559526 0.000000 3.738013 5.155663 6.388201 4.574770 7.282978 1.546681 2.564506 0.000000 4.870579 4.676544 5.546272 5.086207 6.983465 1.546462 2.538851 2.551156 0.000000 1.255540 3.069353 5.807217 4.209788 5.811342 2.587946 1.522128 3.106413 3.922731 0.000000 2.426330 2.460471 4.819722 2.936193 4.505924 3.165171 2.638434 3.736836 4.567871 1.553018 0.000000 3.674524 1.259720 3.439626 2.459004 3.222084 3.429905 3.069266 4.443581 4.506838 2.605407 1.512696 0.000000 4.981711 2.412817 2.406038 1.253691 2.434784 4.001667 4.188788 4.888717 4.950091 3.884697 2.610318 1.548285 0.000000 6.261126 2.822456 1.371912 2.453791 1.251337 5.186557 5.323060 6.248548 5.846922 5.162338 3.952478 2.594993 1.534935 0.000000 8.349726 4.557063 1.509401 4.505355 2.825947 6.619794 6.935206 7.836822 6.753090 7.173871 6.203013 4.752596 3.814502 2.455509 0.000000 8.432239 4.433600 2.491830 5.463200 3.396494 6.906745 6.966638 8.288559 6.900619 7.302802 6.527616 5.018848 4.518910 3.211406 1.529159 0.000000 3.976204 3.412386 4.250823 3.000831 5.305150 1.110760 2.187741 2.167572 2.159610 2.815865 2.800887 2.767017 3.011921 4.200273 5.686051 6.132407 0.000000 3.103602 2.613473 5.112421 4.676388 5.716015 2.188735 1.108869 3.515604 2.717815 2.141871 2.933508 2.850250 4.034909 4.901272 6.300995 6.139853 2.533790 0.000000 2.532808 4.201396 6.669508 5.624394 7.248563 2.197980 1.104955 2.805700 2.813438 2.133548 3.544751 4.124872 5.291120 6.413297 7.953598 7.894717 3.104613 1.789410 0.000000 3.249610 5.117343 6.529542 4.276513 7.096502 2.215243 2.832030 1.106014 3.527464 2.785423 3.240324 4.235417 4.697064 6.171853 8.024527 8.549724 2.539555 3.854531 3.162606 0.000000 4.797963 5.821984 6.468485 4.668870 7.584896 2.195604 3.528619 1.104997 2.794066 4.108762 4.494715 5.043752 5.177985 6.478961 7.892727 8.486777 2.508466 4.360097 3.823794 1.785963 0.000000 3.844204 5.835934 7.344289 5.646156 8.232178 2.194623 2.826983 1.106393 2.815792 3.488377 4.456668 5.258285 5.878855 7.218362 8.762853 9.100377 3.094854 3.819627 2.616370 1.784364 1.789168 0.000000 5.733470 5.406963 5.642965 5.186431 7.307472 2.196190 3.510550 2.787796 1.105302 4.764458 5.218901 5.109229 5.247824 6.101242 6.819777 7.135392 2.508156 3.743059 3.826312 3.809133 2.574541 3.149558 0.000000 5.228641 4.238141 5.011338 5.157152 6.538575 2.206408 2.789541 3.521816 1.105745 4.195297 4.720281 4.333871 4.787105 5.431870 6.075706 6.047977 2.511283 2.504806 3.179424 4.390264 3.805886 3.840152 1.788832 0.000000 4.981076 5.397931 6.598606 6.081594 7.956433 2.196866 2.799658 2.824519 1.106585 4.250441 5.192397 5.310191 5.930078 6.859723 7.773468 7.809544 3.090832 3.069271 2.621323 3.846958 3.171012 2.637638 1.786871 1.789551 0.000000 2.516796 2.895161 5.450737 3.559550 4.651712 4.223482 3.502087 4.673318 5.629829 2.147635 1.106925 2.138849 3.201121 4.385344 6.740211 7.018888 3.906954 3.742894 4.265342 4.031823 5.463162 5.307012 6.314723 5.754511 6.188625 0.000000 2.958969 3.316211 4.929711 2.429006 4.771321 3.140277 3.107963 3.351653 4.625257 2.183405 1.107901 2.146742 2.613016 4.119744 6.389035 6.946579 2.644331 3.622050 3.994664 2.685941 3.930917 4.209874 5.076818 4.958528 5.311037 1.779596 0.000000 8.986411 5.365463 2.058590 4.922357 3.805025 6.864443 7.385275 8.027131 6.825422 7.768936 6.864874 5.475378 4.437706 3.265829 1.100701 2.201658 5.933007 6.799006 8.378478 8.307870 7.942824 8.954798 6.726205 6.166545 7.857570 7.505801 6.938887 0.000000 8.784599 5.011571 2.129271 4.684200 2.516198 7.349149 7.614714 8.485944 7.641318 7.660946 6.527286 5.114581 4.062733 2.583699 1.103746 2.195458 6.361869 7.029028 8.668213 8.551383 8.547957 9.456296 7.714998 7.027036 8.678529 6.923519 6.673523 1.810292 0.000000 9.515605 5.494430 3.446702 6.468364 4.211155 7.969347 8.040283 9.355303 7.877953 8.397187 7.619379 6.108079 5.568144 4.189118 2.163402 1.105652 7.202447 7.185366 8.944847 9.638813 9.518367 10.160318 8.067810 6.987508 8.767883 8.076786 8.034830 2.545060 2.555231 0.000000 7.966707 3.898597 2.796930 5.413855 2.930037 6.918077 6.751111 8.309515 7.082047 6.919099 6.113680 4.613425 4.329186 3.034455 2.183649 1.102469 6.179667 5.892980 7.673274 8.472921 8.635725 9.098606 7.461801 6.248832 7.949869 6.462027 6.654825 3.115009 2.526191 1.788975 0.000000 8.144229 4.296636 2.724357 5.595000 4.065184 6.365518 6.449038 7.807628 6.162049 6.994876 6.431532 4.968528 4.650554 3.605332 2.182334 1.103004 5.703777 5.572065 7.302334 8.192919 8.009526 8.542306 6.409916 5.230808 7.012837 7.040338 6.884016 2.550340 3.110485 1.789817 1.793728 0.000000 C11H16O5 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 0 212.1146999999999 AuxInfo=1/0/N:16,8,9,15,7,11,6,10,12,13,14,1,2,4,5,3/E:(2,3)/CRV:8.3,9.3,10.3,11.3,12.1,13.1,14.1,15.1/rA:32O1O1OO1O1CCCCC3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s10;s2s11;s4s12;s3s5s13;s3;s15;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7904024 0.2680645 0.2435603 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= 8256 NPrTT= 42000 LenC2= 7394 LenP2D= 23985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.69D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -803.388995668079 -803.418657383701 -0.029661715622 -801.380731182763 2.037926200937 -803.555131085799 -2.174399903036 -803.691298768373 -0.136167682574 -803.686518277506 0.004780490868 -803.823619225728 -0.137100948223 -803.861179625086 -0.037560399357 -803.862634941135 -0.001455316049 -803.863051653154 -0.000416712019 -803.863065369010 -0.000013715857 -803.863068521119 -0.000003152108 -803.863140770118 -0.000072249000 -803.863132965341 0.000007804777 -803.863141694185 -0.000008728844 -803.863141969748 -0.000000275563 -803.863141982551 -0.000000012803 -803.863142022023 -0.000000039472 -803.863142022900 -0.000000000877 -803.863142022987 -0.000000000088 -803.863142022995 -0.000000000008 -803.863142023032 -0.000000000037 -803.863142023 22 8.001319911120e+02 -4.106866206324e+03 1.389168557824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.07D-15 1.01D-09 XBig12= 4.43D+02 1.62D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.07D-15 1.01D-09 XBig12= 1.70D+02 4.08D+00. 96 vectors produced by pass 2 Test12= 8.07D-15 1.01D-09 XBig12= 4.28D-01 7.68D-02. 96 vectors produced by pass 3 Test12= 8.07D-15 1.01D-09 XBig12= 2.16D-04 1.23D-03. 58 vectors produced by pass 4 Test12= 8.07D-15 1.01D-09 XBig12= 1.90D-08 1.63D-05. 5 vectors produced by pass 5 Test12= 8.07D-15 1.01D-09 XBig12= 2.08D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 8.07D-15 1.01D-09 XBig12= 4.83D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.341 10.071 127.209 -0.846 -0.261 116.413 286.513 18.691 225.188 -7.852 9.087 235.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.600S 2018-01-11T11:44:24.000+01:00 -18.83575 -18.82161 -18.80802 -18.79528 -18.77439 -10.06059 -10.04108 -10.03492 -10.01172 -9.97705 -9.93642 -9.92513 -9.91335 -9.90761 -9.89380 -9.89229 -1.04180 -1.01259 -0.99826 -0.97124 -0.96332 -0.75497 -0.72898 -0.72533 -0.67286 -0.65319 -0.62485 -0.61026 -0.56334 -0.52740 -0.50963 -0.49529 -0.47271 -0.44738 -0.44335 -0.43605 -0.43351 -0.42342 -0.41959 -0.41627 -0.40208 -0.39748 -0.38455 -0.37790 -0.37240 -0.36043 -0.35520 -0.34998 -0.34715 -0.34412 -0.33659 -0.33252 -0.31983 -0.30769 -0.29962 -0.29714 -0.29446 -0.28351 -0.26413 -0.23011 -0.21524 -0.16563 -0.08333 -0.08152 -0.05282 0.03226 0.06384 0.07706 0.08746 0.09124 0.09617 0.10405 0.11253 0.11319 0.12059 0.13081 0.13800 0.14104 0.14481 0.14731 0.15230 0.15970 0.16874 0.17339 0.18028 0.18181 0.18471 0.18876 0.19542 0.20182 0.21280 0.22474 0.23697 0.23794 0.24093 0.24682 0.25477 0.26026 0.26869 0.27952 0.28689 0.29163 0.29571 0.30619 0.31739 0.32551 0.33224 0.34362 0.34779 0.36214 0.37092 0.38401 0.39424 0.40605 0.41493 0.42201 0.42777 0.43834 0.45257 0.46285 0.46738 0.48735 0.50026 0.50276 0.51226 0.51606 0.51951 0.55608 0.58954 0.62510 0.64140 0.66313 0.67668 0.71625 0.72450 0.74275 0.75794 0.78046 0.79302 0.80520 0.81388 0.82341 0.84252 0.85565 0.86964 0.88653 0.89363 0.91013 0.94764 0.96166 0.97658 0.99604 1.00307 1.01236 1.03075 1.06404 1.06668 1.07456 1.07873 1.10355 1.11718 1.12912 1.14529 1.16201 1.18275 1.22832 1.24118 1.26615 1.29974 1.33464 1.38860 1.64355 1.64766 1.66399 1.67483 1.69309 22.31462 22.42766 22.46279 22.49519 22.52904 22.53192 22.59712 22.61894 22.63357 22.63686 22.66025 41.46699 41.48622 41.49636 41.50828 41.52524 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 O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.180214 -0.156186 -0.233388 -0.133160 -0.205022 -0.047281 -0.499282 -0.688747 -0.696724 0.198783 -0.585811 0.154173 0.020438 0.196470 -0.258418 -0.654917 0.216643 0.250051 0.239751 0.219700 0.219454 0.214301 0.221903 0.218576 0.211638 0.282473 0.287531 0.233916 0.240655 0.222522 0.256782 0.233392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O C C C C C C C C C C C -0.180214 -0.156186 -0.233388 -0.133160 -0.205022 0.169363 -0.009481 -0.035292 -0.044608 0.198783 -0.015807 0.154173 0.020438 0.196470 0.216153 0.057778 0.00000 8.41668717e-01 1.50973824e+00 1.35892401e-01 1.73340567e+02 1.00712475e+01 1.27208884e+02 -8.45723398e-01 -2.60930796e-01 1.16412858e+02 -13.3048 -7.8505 -4.9659 0.0004 0.0009 0.0010 7.2744 13.4281 31.4457 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 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 -7.3497 11.7837 31.4313 39.2102 47.0332 60.7535 68.4950 82.3478 121.8474 149.0248 165.3732 193.0959 208.7534 213.0147 229.8500 242.8695 290.7740 302.2612 306.0501 352.8272 388.4306 405.7984 429.3968 434.9086 494.8386 509.5775 555.0855 623.6606 693.2238 734.4367 749.4963 768.8163 810.3288 818.4832 838.1877 894.4009 916.1613 924.3184 947.1950 949.3186 963.0142 1000.1085 1066.5485 1095.3204 1097.5833 1123.5249 1155.4710 1158.9773 1170.4735 1197.8989 1226.1963 1241.5744 1271.1282 1272.2217 1302.1727 1318.7253 1331.1236 1349.0303 1382.4858 1395.6814 1400.8433 1415.9783 1443.6612 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