Gaussian 09 GINC-KIMIK2029 CBGUSER 000082062 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0392 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:1.3,2.3,3.3,4.3,5.1,6.1,8.1,10.1/rA:12OOO1O1O1O1C3C3C3C3HH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s1;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23594.inp" -scrdir="/scratch/" chk=000082062.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000082062 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 16 16 16 12 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 4 5 6 7 7 8 9 11 10 12 7 8 9 10 8 9 10 1.3396 0.9809 1.3397 0.9809 1.2212 1.2211 1.2148 1.2147 1.499 1.5074 1.5071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 3 3 8 4 4 7 1 1 5 2 2 6 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 12 8 9 9 7 10 10 5 7 7 6 8 8 112.2701 112.2748 117.2645 119.6749 123.0594 117.2729 119.6605 123.0656 127.2867 110.5991 122.114 127.2935 110.5867 122.1197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 3 3 9 9 3 3 8 8 4 4 7 7 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10 10 5 7 6 8 4 10 4 10 1 5 1 5 2 6 2 6 -0.057 -179.9431 -0.0487 -179.9544 59.9901 -119.6486 -119.6106 60.7506 0.0047 -179.8884 179.5962 -0.2968 0.0024 -179.909 179.6328 -0.2785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 100 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 12 12 12 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= 2080 NPrTT= 11242 LenC2= 1951 LenP2D= 7271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.88D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00671 0.01400 0.02377 0.02475 0.02577 0.03563 0.04725 0.05161 0.10749 0.12298 0.16001 0.22838 0.24996 0.24999 0.25051 0.25498 0.25607 0.28708 0.31051 0.31662 0.32424 0.42828 0.51206 0.51614 0.57293 0.92339 0.95034 0.97756 1.13805 RFO step: Lambda=-1.07921760D-06. 1 2 3 0.00311075 0.00001060 0.00000000 0.00000569 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.59324 1.88332 2.59325 1.88332 2.35095 2.35094 2.37081 2.37081 2.94864 2.89763 2.89762 1.93593 1.93592 2.13473 2.18595 1.95884 2.13447 2.18588 1.95866 2.19299 1.98246 2.10764 2.19295 1.98241 2.10763 -0.01140 -3.13846 -0.01489 -3.13518 0.91162 -2.13669 -2.14256 1.09232 0.30116 -2.82669 -2.93090 0.22443 0.30054 -2.82091 -2.93761 0.22412 0.00011 -0.00002 0.00010 -0.00002 -0.00035 -0.00031 -0.00028 -0.00030 0.00000 -0.00010 -0.00007 -0.00004 -0.00003 -0.00005 0.00002 0.00002 0.00005 -0.00007 0.00003 -0.00010 0.00004 0.00005 -0.00009 0.00005 0.00004 -0.00009 0.00007 0.00008 -0.00007 0.00001 -0.00007 0.00010 0.00002 -0.00003 0.00012 -0.00012 0.00002 0.00004 -0.00010 0.00012 -0.00002 0.00008 0.00006 0.00008 0.00007 0.00013 0.00014 0.00011 0.00011 0.00005 0.00005 0.00006 0.00008 0.00009 0.00008 0.00011 -0.00034 0.00027 0.00017 -0.00022 0.00007 -0.00003 -0.00007 0.00010 0.00000 -0.00006 -0.00104 0.00101 0.00114 -0.00101 0.00062 -0.00194 0.00225 -0.00032 -0.00209 -0.00016 -0.00378 -0.00185 -0.00196 -0.00400 0.00070 -0.00134 0.00053 -0.00001 0.00053 -0.00001 -0.00020 -0.00019 -0.00034 -0.00035 -0.00030 -0.00035 -0.00034 -0.00066 -0.00065 -0.00046 -0.00050 0.00077 -0.00030 -0.00046 0.00087 -0.00056 0.00000 0.00053 -0.00054 0.00004 0.00053 -0.00125 0.00112 0.00087 -0.00088 0.00008 -0.00116 0.00242 0.00118 0.00324 0.00549 0.00083 0.00308 0.00363 0.00199 0.00492 0.00328 0.00062 0.00005 0.00062 0.00005 -0.00007 -0.00005 -0.00023 -0.00024 -0.00025 -0.00030 -0.00028 -0.00058 -0.00056 -0.00038 -0.00039 0.00043 -0.00003 -0.00030 0.00066 -0.00049 -0.00003 0.00045 -0.00044 0.00003 0.00047 -0.00228 0.00213 0.00201 -0.00189 0.00071 -0.00310 0.00467 0.00087 0.00115 0.00533 -0.00295 0.00123 0.00167 -0.00201 0.00562 0.00194 2.59386 1.88338 2.59386 1.88338 2.35088 2.35089 2.37058 2.37058 2.94839 2.89733 2.89734 1.93535 1.93536 2.13435 2.18556 1.95927 2.13444 2.18559 1.95932 2.19250 1.98243 2.10809 2.19251 1.98244 2.10810 -0.01368 -3.13633 -0.01288 -3.13707 0.91232 -2.13979 -2.13789 1.09319 0.30231 -2.82136 -2.93385 0.22566 0.30220 -2.82292 -2.93199 0.22607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000117 0.008210 0.003108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.072027e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 3 4 5 6 7 7 8 9 11 10 12 7 8 9 10 8 9 10 1.3723 0.9966 1.3723 0.9966 1.2441 1.2441 1.2546 1.2546 1.5604 1.5334 1.5334 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 9 10 3 3 8 4 4 7 1 1 5 2 2 6 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 12 8 9 9 7 10 10 5 7 7 6 8 8 110.9209 110.92 122.3113 125.2457 112.2332 122.2959 125.242 112.2231 125.6493 113.5867 120.7588 125.647 113.5836 120.7581 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 11 11 12 12 3 3 9 9 3 3 8 8 4 4 7 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 9 9 10 10 8 8 8 8 9 9 9 9 10 10 10 5 7 6 8 4 10 4 10 1 5 1 5 2 6 2 -0.6531 -179.8203 -0.8529 -179.6324 52.2319 -122.4234 -122.7594 62.5853 17.2554 -161.9571 -167.9284 12.8591 17.2194 -161.6264 -168.3128 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7,8,9,10,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:1.3,2.3,3.3,4.3,5.1,6.1,8.1,10.1/rA:12OOO1O1O1O1C3C3C3C3HH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s1;s2;/rC:;;;;;;;;;;;; 0.000000 5.845628 0.000000 2.590512 4.549931 0.000000 4.549976 2.589658 2.834032 0.000000 2.289498 4.455765 3.460275 3.865718 0.000000 4.456286 2.289582 3.865980 3.459811 3.192454 0.000000 2.342574 3.757553 1.221246 2.327149 2.386393 2.979496 0.000000 3.757801 2.342204 2.327131 1.221142 2.979584 2.386142 1.498966 0.000000 1.339583 4.601728 2.363582 3.525401 1.214776 3.346230 1.507408 2.642800 0.000000 4.601942 1.339655 3.525424 2.363057 3.346061 1.214720 2.642615 1.507109 3.393215 0.000000 0.980901 6.510600 3.570680 5.364670 2.447940 4.993105 3.225172 4.550877 1.937160 5.262485 0.000000 6.510825 0.980949 5.364873 3.569883 4.992632 2.448181 4.550783 3.224893 5.262408 1.937313 7.113386 0.000000 2.3778779 0.9588121 0.7954884 -18.80868 -10.07569 -10.07566 -10.04543 -10.04531 -1.08629 -1.08250 -1.04717 -1.02277 -1.00078 -0.99799 -0.71708 -0.68116 -0.63991 -0.55670 -0.52656 -0.47064 -0.45888 -0.45243 -0.45163 -0.43460 -0.42723 -0.39970 -0.38628 -0.37074 -0.36897 -0.32236 -0.31969 -0.30976 -0.29853 -0.26184 -0.23366 -0.17117 -0.14476 -0.03835 -0.01068 0.01029 0.01567 0.13038 0.13323 0.15402 0.15649 0.17213 0.21684 0.24726 0.24868 0.25762 0.25865 0.30248 0.31128 0.32166 0.34092 0.35649 0.41371 0.42733 0.43491 0.45555 0.50035 0.52457 0.52778 0.55374 0.56411 0.57714 0.58898 0.60343 0.61852 0.64890 0.69430 0.71934 0.72416 0.73562 0.75342 0.80004 0.81379 0.82162 0.84274 0.86211 0.87760 0.92710 0.95848 0.97454 1.02056 1.07182 1.51372 1.52549 1.56087 1.65933 1.68261 1.69521 22.19901 22.42445 22.48394 22.52210 41.40786 41.41671 41.44651 41.48377 41.50212 41.50464 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 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 -18.85080 -18.85078 -18.82311 -18.82310 -18.80869 -18.80868 -10.07569 -10.07566 -10.04543 -10.04531 -1.08629 -1.08250 -1.04717 -1.02277 -1.00078 -0.99799 -0.71708 -0.68116 -0.63991 -0.55670 -0.52656 -0.47064 -0.45888 -0.45243 -0.45163 -0.43460 -0.42723 -0.39970 -0.38628 -0.37074 -0.36897 -0.32236 -0.31969 -0.30976 -0.29853 -0.26184 -0.23366 -0.17117 -0.14476 -0.03835 -0.01068 0.01029 0.01567 0.13038 0.13323 0.15402 0.15649 0.17213 0.21684 0.24726 0.24868 0.25762 0.25865 0.30248 0.31128 0.32166 0.34092 0.35649 0.41371 0.42733 0.43491 0.45555 0.50035 0.52457 0.52778 0.55374 0.56411 0.57714 0.58898 0.60343 0.61852 0.64890 0.69430 0.71934 0.72416 0.73562 0.75342 0.80004 0.81379 0.82162 0.84274 0.86211 0.87760 0.92710 0.95848 0.97454 1.02056 1.07182 1.51372 1.52549 1.56087 1.65933 1.68261 1.69521 22.19901 22.42445 22.48394 22.52210 41.40786 41.41671 41.44651 41.48377 41.50212 41.50464 0.58039 0.01211 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.06261 0.06717 0.02405 0.00440 0.06212 0.06168 0.00915 -0.01596 -0.01364 -0.00573 -0.00498 0.00335 -0.00180 -0.02214 0.02306 -0.01310 -0.01487 -0.00983 0.01677 -0.02809 0.03053 0.00016 -0.00106 0.00321 -0.00087 0.00029 0.00574 0.00322 -0.00244 -0.00669 -0.01432 -0.03762 0.03436 -0.02118 0.01810 0.00537 0.01743 -0.02126 -0.02106 -0.00755 0.01048 -0.01521 0.00448 -0.01426 -0.00059 -0.00991 0.00175 -0.00804 0.00304 0.00136 0.00710 -0.00205 0.00388 0.01062 -0.00853 0.00537 0.00185 0.00277 -0.00503 -0.00068 0.00491 0.00034 0.00272 0.00970 -0.00397 -0.01144 0.00782 -0.00088 -0.00431 -0.00487 0.02919 0.00564 -0.03567 -0.00512 -0.00021 -0.00929 -0.02293 -0.02925 0.05954 0.05462 0.03945 -0.06865 0.04022 0.07417 -0.00276 -0.00242 0.00093 -0.00035 -1.05816 1.03092 0.32223 0.59338 -0.16038 0.57545 0.45917 0.00958 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 -0.08321 0.08925 0.03202 0.00591 0.08283 0.08220 0.01226 -0.02137 -0.01820 -0.00750 -0.00644 0.00449 -0.00244 -0.02980 0.03106 -0.01758 -0.02000 -0.01320 0.02257 -0.03791 0.04119 0.00020 -0.00138 0.00431 -0.00117 0.00024 0.00762 0.00429 -0.00327 -0.00885 -0.01918 -0.05057 0.04614 -0.02875 0.02469 0.00719 0.02379 -0.02844 -0.02781 -0.01036 0.01429 -0.02067 0.00604 -0.01969 -0.00076 -0.01321 0.00204 -0.01021 0.00293 0.00029 0.01056 -0.00197 0.00601 0.01523 -0.01226 0.00598 0.00072 0.00269 -0.00701 -0.00115 0.00795 0.00044 0.00351 0.01403 -0.00642 -0.01671 0.01177 -0.00173 -0.00632 -0.00786 0.04522 0.00874 -0.05495 -0.00786 -0.00001 -0.01350 -0.03399 -0.04406 0.10160 0.09302 0.06734 -0.11630 0.06799 0.12551 0.00072 0.00075 -0.00040 0.00015 1.15249 -1.12313 -0.35139 -0.64782 0.17519 -0.62865 0.00893 0.00015 -0.00006 0.00003 0.00002 -0.00010 0.00008 0.00004 -0.00016 0.00005 0.23888 -0.25574 -0.09251 -0.01793 -0.24156 -0.23893 -0.03635 0.06308 0.05306 0.01973 0.01528 -0.01286 0.00719 0.09007 -0.09433 0.05233 0.05952 0.03975 -0.06886 0.11746 -0.12710 0.00020 0.00252 -0.01133 0.00542 0.00523 -0.01833 -0.01151 0.00934 0.02146 0.05224 0.14110 -0.12742 0.08692 -0.07669 -0.02191 -0.07616 0.07812 0.06522 0.03460 -0.04634 0.06079 -0.01754 0.06850 0.00106 0.03547 0.00250 0.01283 0.02903 0.04368 -0.05752 -0.02046 -0.03860 -0.07166 0.05598 0.01892 0.04459 0.02165 0.02591 0.00671 -0.05303 -0.00016 -0.00166 -0.06119 0.04065 0.07982 -0.06156 0.02004 0.02699 0.06378 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 O 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 H 1S|2S|12 H 1S|2S 1.13229 0.85941 0.95586 0.86523 1.02195 1.21055 1.24532 0.19879 0.40366 0.46229 1.13229 0.85941 0.95586 0.86528 1.02196 1.21052 1.24527 0.19888 0.40369 0.46226 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-0.0051 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7,8,9,10,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:1.3,2.3,3.3,4.3,5.1,6.1,8.1,10.1/rA:12OOO1O1O1O1C3C3C3C3HH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s1;s2;/rC:;;;;;;;;;;;; 0.000000 5.520360 0.000000 2.831184 4.759800 0.000000 4.762019 2.830959 3.034669 0.000000 2.337509 3.930094 3.556191 3.688056 0.000000 3.924264 2.337489 3.684258 3.555594 3.175033 0.000000 2.432756 3.790586 1.244068 2.461037 2.427516 2.803200 0.000000 3.790061 2.432708 2.461219 1.244063 2.803497 2.427503 1.560352 0.000000 1.372285 4.267842 2.469938 3.550370 1.254578 3.049222 1.533361 2.568364 0.000000 4.264464 1.372287 3.548280 2.469886 3.049573 1.254580 2.568205 1.533353 3.094375 0.000000 0.996611 6.014833 3.815256 5.498879 2.460968 4.443027 3.307756 4.520383 1.962933 4.842400 0.000000 6.014333 0.996611 5.495753 3.814809 4.449772 2.460935 4.520939 3.307707 4.846273 1.962924 6.429369 0.000000 2.0317770 1.0295399 0.8610413 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2080 NPrTT= 11242 LenC2= 1962 LenP2D= 7306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.06D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -603.912299749400 -603.988265042201 -0.075965292801 -604.166322705430 -0.178057663229 -603.838690208208 0.327632497222 -604.189586545783 -0.350896337575 -604.211212599711 -0.021626053927 -604.228953434086 -0.017740834375 -604.229306146457 -0.000352712371 -604.229310974454 -0.000004827997 -604.229250091073 0.000060883380 -604.229249833634 0.000000257439 -604.229250151676 -0.000000318042 -604.229250153657 -0.000000001981 -604.229250155944 -0.000000002287 -604.229250156259 -0.000000000315 -604.229250156272 -0.000000000013 -604.229250156268 0.000000000003 -604.229250156 17 6.026956061532e+02 -2.451953436882e+03 7.299328539802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22440951e-04 -9.42736122e-01 -1.05646032e-04 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 8 8 6 6 6 6 1 1 0.023525225 0.010146743 0.011929612 -0.023536265 0.010073360 -0.011897720 0.013717272 0.042399458 0.026767644 -0.013727395 0.042566810 -0.026882766 -0.013489852 -0.046817022 -0.032879274 0.013486738 -0.046883270 0.032950670 0.003577536 -0.020481297 0.007429725 -0.003450572 -0.020551252 -0.007391223 -0.014458638 0.023525719 0.009047493 0.014318506 0.023487826 -0.009062691 0.008121561 -0.008748469 -0.003176438 -0.008084116 -0.008718608 0.003164969 0.046883270 0.021670008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -604.249594674942 -604.249636227324 -0.000041552381 -604.249616833270 0.000019394053 -604.249638729005 -0.000021895735 -604.249639459357 -0.000000730352 -604.249639512615 -0.000000053258 -604.249639528545 -0.000000015930 -604.249639528936 -0.000000000391 -604.249639528939 -0.000000000003 -604.249639528951 -0.000000000012 -604.249639528950 0.000000000000 -604.249639529 11 6.018529436419e+02 -2.442189236116e+03 7.255445189983e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -18.857865 -18.857823 -18.831317 -18.831293 -18.818938 -18.818875 -10.084805 -10.084740 -10.055495 -10.055431 -1.070867 -1.066811 -1.031123 -1.013919 -0.990465 -0.987033 -0.723290 -0.672792 -0.623198 -0.550947 -0.507206 -0.459769 -0.459714 -0.456823 -0.454840 -0.435240 -0.427726 -0.394033 -0.383709 -0.376059 -0.375592 -0.324692 -0.319538 -0.313606 -0.297663 -0.277596 -0.238776 -0.178506 -0.151544 -0.065612 -0.020296 0.001008 0.003404 0.099736 0.105163 0.125500 0.147725 0.165331 0.199090 0.218534 0.223173 0.262825 0.264005 0.276295 0.313786 0.317081 0.330375 0.348045 0.398612 0.414082 0.417184 0.419959 0.468976 0.483790 0.485206 0.548625 0.568030 0.571213 0.585074 0.598965 0.645671 0.651471 0.668618 0.716616 0.725422 0.727632 0.745621 0.810290 0.814013 0.836569 0.859151 0.882736 0.899879 0.900752 0.963245 0.965858 0.978856 1.050536 1.536511 1.541208 1.555895 1.609342 1.664531 1.676169 22.214252 22.399384 22.463623 22.477366 41.403678 41.407595 41.442692 41.462783 41.490286 41.491004 29.115614 29.115616 29.116452 29.116482 29.116865 29.116865 15.955952 15.956850 15.955859 15.953712 2.489153 2.537357 2.666351 2.799138 2.823064 2.869547 1.886706 1.925860 1.874845 1.936561 1.726530 2.403300 2.535819 1.812339 1.831865 2.232698 2.345578 2.025705 2.237631 2.237927 2.394622 2.411345 2.416643 2.438933 2.473573 2.523102 2.550011 2.346803 2.317227 2.356499 2.510760 1.677640 1.611647 3.169626 2.579656 1.744340 2.321923 1.891075 2.248756 2.102667 2.207642 1.557652 2.301721 1.517114 1.495395 2.076173 1.452000 1.423542 2.541229 3.059648 1.721465 2.168236 3.700788 3.465296 2.537474 2.718854 2.201928 2.395818 2.348855 2.535735 2.662103 2.502367 2.753311 2.774173 2.611999 2.624895 2.768950 2.593561 2.769892 3.057611 2.795395 2.788565 2.795426 2.904362 2.833719 2.556238 2.639348 2.684649 4.803104 4.911737 5.058835 5.094198 5.193233 5.230669 57.421449 57.405105 57.395379 57.372090 105.855366 105.853570 105.847162 105.843600 105.840011 105.842549 6.018529436419D+02 PT534.700S 2017-06-13T01:42:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C H H -0.355344 -0.355424 -0.085376 -0.085274 -0.167602 -0.167538 0.062544 0.062520 0.146325 0.146358 0.399407 0.399402 0.00000 -18.81887 -10.08481 -10.08474 -10.05550 -10.05543 -1.07087 -1.06681 -1.03112 -1.01392 -0.99046 -0.98703 -0.72329 -0.67279 -0.62320 -0.55095 -0.50721 -0.45977 -0.45971 -0.45682 -0.45484 -0.43524 -0.42773 -0.39403 -0.38371 -0.37606 -0.37559 -0.32469 -0.31954 -0.31361 -0.29766 -0.27760 -0.23878 -0.17851 -0.15154 -0.06561 -0.02030 0.00101 0.00340 0.09974 0.10516 0.12550 0.14773 0.16533 0.19909 0.21853 0.22317 0.26283 0.26401 0.27630 0.31379 0.31708 0.33037 0.34804 0.39861 0.41408 0.41718 0.41996 0.46898 0.48379 0.48521 0.54862 0.56803 0.57121 0.58507 0.59897 0.64567 0.65147 0.66862 0.71662 0.72542 0.72763 0.74562 0.81029 0.81401 0.83657 0.85915 0.88274 0.89988 0.90075 0.96324 0.96586 0.97886 1.05054 1.53651 1.54121 1.55589 1.60934 1.66453 1.67617 22.21425 22.39938 22.46362 22.47737 41.40368 41.40759 41.44269 41.46278 41.49029 41.49100 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 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 -18.85787 -18.85782 -18.83132 -18.83129 -18.81894 -18.81887 -10.08481 -10.08474 -10.05550 -10.05543 -1.07087 -1.06681 -1.03112 -1.01392 -0.99046 -0.98703 -0.72329 -0.67279 -0.62320 -0.55095 -0.50721 -0.45977 -0.45971 -0.45682 -0.45484 -0.43524 -0.42773 -0.39403 -0.38371 -0.37606 -0.37559 -0.32469 -0.31954 -0.31361 -0.29766 -0.27760 -0.23878 -0.17851 -0.15154 -0.06561 -0.02030 0.00101 0.00340 0.09974 0.10516 0.12550 0.14773 0.16533 0.19909 0.21853 0.22317 0.26283 0.26401 0.27630 0.31379 0.31708 0.33037 0.34804 0.39861 0.41408 0.41718 0.41996 0.46898 0.48379 0.48521 0.54862 0.56803 0.57121 0.58507 0.59897 0.64567 0.65147 0.66862 0.71662 0.72542 0.72763 0.74562 0.81029 0.81401 0.83657 0.85915 0.88274 0.89988 0.90075 0.96324 0.96586 0.97886 1.05054 1.53651 1.54121 1.55589 1.60934 1.66453 1.67617 22.21425 22.39938 22.46362 22.47737 41.40368 41.40759 41.44269 41.46278 41.49029 41.49100 0.00236 0.58053 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.06467 -0.07032 0.02261 -0.00767 0.06029 0.05948 0.00850 -0.01587 0.01338 -0.00489 -0.00348 -0.01435 -0.02744 0.00682 -0.00618 0.01332 -0.01493 -0.01010 0.02467 -0.01938 -0.03082 -0.00039 -0.00051 -0.00070 0.00253 0.00111 -0.00781 0.00262 0.00044 -0.00640 -0.00717 0.03880 0.03740 -0.01634 0.01807 -0.01227 0.02089 0.01310 -0.01574 -0.02181 -0.00982 -0.00333 -0.00567 0.00400 0.01060 -0.00435 -0.00365 0.00759 0.00780 0.00255 -0.00205 -0.00106 0.00610 0.00806 0.00726 0.00858 -0.00094 0.00045 -0.00139 0.00087 0.00404 -0.00457 -0.00509 0.01086 0.00305 -0.01759 0.00622 0.00016 -0.01034 0.01921 -0.02184 0.00935 -0.01693 0.02020 -0.00386 0.02866 -0.00386 0.02380 -0.07284 0.06638 0.01853 -0.03934 -0.06385 -0.06833 -0.00264 -0.00033 0.00005 0.00022 1.10532 -1.07024 -0.04648 0.32414 0.54558 -0.47243 0.00186 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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 O 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 H 1S|2S|12 H 1S|2S 1.13237 0.85935 0.95915 0.88161 1.06229 1.16094 1.22291 0.27008 0.36931 0.44286 1.13237 0.85935 0.95915 0.88164 1.06127 1.16135 1.22351 0.26916 0.36984 0.44329 1.13264 0.85899 0.99334 0.86188 1.28593 1.10137 0.94755 0.37454 0.26418 0.27233 1.13264 0.85899 0.99332 0.86196 1.28574 1.10215 0.94697 0.37433 0.26414 0.27276 1.13259 0.85908 0.98306 0.85773 1.21168 1.11518 1.03058 0.40530 0.32479 0.27912 1.13259 0.85908 0.98307 0.85775 1.21249 1.11466 1.03026 0.40535 0.32466 0.27919 1.17466 0.81383 0.80054 0.39753 0.89698 0.83296 0.72514 0.08826 0.06885 0.12384 1.17466 0.81383 0.80056 0.39739 0.89699 0.83351 0.72461 0.08783 0.06806 0.12450 1.17464 0.81396 0.81441 0.23344 0.79786 0.85254 0.79273 0.08804 0.13598 0.12074 1.17464 0.81396 0.81443 0.23340 0.79805 0.85225 0.79282 0.08772 0.13625 0.12068 0.46719 0.13340 0.46719 0.13342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C H H -0.360864 -0.360924 -0.092744 -0.092998 -0.199110 -0.199092 0.077420 0.078068 0.175655 0.175796 0.399403 0.399388 0.00000 1.86544929e-04 -1.34370049e+00 1.45335696e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -3.4153 0.0004 3.4153 -41.8246 -58.5727 -61.8359 0.0169 -5.8269 -0.0203 12.2531 -4.4949 -7.7582 0.0169 -5.8269 -0.0203 -0.0129 -28.0179 0.1028 0.0368 -51.6632 0.1112 -0.0490 1.0708 0.0416 -9.0150 -742.4802 -432.3261 -214.3343 0.1827 -70.4689 0.1182 -0.0149 -15.1079 -0.0346 -166.7411 -208.4993 -119.5662 -0.1468 -10.8190 0.0671 0 -604.2496395 2.747E-9 1.704E-4 9.1098807,-3.3418708,-5.7680099,0.0125989,-4.33215,-0.0150626 C01 [X(C4H2O6)] 0.0001865 -1.3437005 0.0001453 @ 0.000172775 0.000012408 -0.000044611 -0.000076760 -0.000115149 -0.000093923 -0.000143286 -0.000212884 -0.000251858 0.000098671 -0.000296761 0.000088807 0.000203860 0.000191853 0.000127946 -0.000114291 0.000082388 -0.000285899 0.000209816 0.000045651 0.000219979 -0.000086283 0.000307142 -0.000046134 -0.000413118 -0.000136646 -0.000070694 0.000157847 0.000109034 0.000351459 -0.000029624 0.000003330 -0.000003445 0.000020394 0.000009634 0.000008373 144.0392 AuxInfo=1/0/N:7,8,9,10,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:1.3,2.3,3.3,4.3,5.1,6.1,8.1,10.1/rA:12OOO1O1O1O1C3C3C3C3HH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s1;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000082062 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0392 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:1.3,2.3,3.3,4.3,5.1,6.1,8.1,10.1/rA:12OOO1O1O1O1C3C3C3C3HH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s1;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25216.inp" -scrdir="/scratch/" chk=000082062-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 000082062 1 2 3 4 5 6 7 8 9 10 11 12 16 16 16 16 16 16 12 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000391 0.000167 0.005809 0.002548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.674620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 510.5421179777 104 248 104 37 37 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7,8,9,10,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:1.3,2.3,3.3,4.3,5.1,6.1,8.1,10.1/rA:12OOO1O1O1O1C3C3C3C3HH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s1;s2;/rC:;;;;;;;;;;;; 0.000000 5.520360 0.000000 2.831185 4.759800 0.000000 4.762019 2.830960 3.034668 0.000000 2.337509 3.930095 3.556192 3.688056 0.000000 3.924263 2.337490 3.684258 3.555595 3.175033 0.000000 2.432756 3.790586 1.244068 2.461037 2.427516 2.803200 0.000000 3.790061 2.432708 2.461219 1.244064 2.803497 2.427502 1.560352 0.000000 1.372286 4.267842 2.469939 3.550370 1.254577 3.049222 1.533361 2.568364 0.000000 4.264464 1.372287 3.548280 2.469887 3.049574 1.254580 2.568205 1.533353 3.094375 0.000000 0.996611 6.014833 3.815257 5.498879 2.460967 4.443026 3.307756 4.520383 1.962933 4.842400 0.000000 6.014333 0.996611 5.495753 3.814809 4.449772 2.460935 4.520939 3.307706 4.846273 1.962924 6.429369 0.000000 C4H2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7,8,9,10,3,4,1,5,2,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:1.3,2.3,3.3,4.3,5.1,6.1,8.1,10.1/rA:12OOO1O1O1O1C3C3C3C3HH/rB:;;;;;s3;s4s7;s1s5s7;s2s6s8;s1;s2;/rC:;;;;;;;;;;;; 2.0317766 1.0295399 0.8610412 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= 2080 NPrTT= 11242 LenC2= 1962 LenP2D= 7306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.06D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -603.918206481688 -603.978709695323 -0.060503213635 -604.176443481441 -0.197733786119 -603.780302014446 0.396141466996 -604.200828184131 -0.420526169685 -604.229953060494 -0.029124876363 -604.248542024883 -0.018588964389 -604.249689523505 -0.001147498622 -604.249712903088 -0.000023379583 -604.249713810755 -0.000000907667 -604.249644348449 0.000069462306 -604.249644191899 0.000000156550 -604.249644388206 -0.000000196307 -604.249644396826 -0.000000008620 -604.249644401016 -0.000000004190 -604.249644401619 -0.000000000603 -604.249644401659 -0.000000000040 -604.249644401657 0.000000000002 -604.249644401660 -0.000000000003 -604.249644402 19 6.018529624483e+02 -2.442189295657e+03 7.255445708294e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 939524096 MDV= 924563129 LenX= 924563129 LenY= 924551872 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15866783. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.36D-15 2.56D-09 XBig12= 1.67D+02 7.00D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.36D-15 2.56D-09 XBig12= 1.24D+02 2.33D+00. 36 vectors produced by pass 2 Test12= 6.36D-15 2.56D-09 XBig12= 5.89D-01 1.78D-01. 36 vectors produced by pass 3 Test12= 6.36D-15 2.56D-09 XBig12= 8.36D-04 4.34D-03. 35 vectors produced by pass 4 Test12= 6.36D-15 2.56D-09 XBig12= 4.34D-07 1.07D-04. 10 vectors produced by pass 5 Test12= 6.36D-15 2.56D-09 XBig12= 9.29D-11 1.35D-06. 3 vectors produced by pass 6 Test12= 6.36D-15 2.56D-09 XBig12= 3.23D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 192 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.510 0.034 61.076 10.340 -0.003 45.974 140.999 0.159 131.750 52.428 -0.064 112.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT227.400S 2017-06-13T01:43:08.000+02:00 -18.85786 -18.85782 -18.83131 -18.83129 -18.81894 -18.81887 -10.08480 -10.08474 -10.05549 -10.05543 -1.07087 -1.06681 -1.03112 -1.01392 -0.99046 -0.98703 -0.72329 -0.67279 -0.62320 -0.55095 -0.50720 -0.45977 -0.45971 -0.45682 -0.45484 -0.43524 -0.42773 -0.39403 -0.38371 -0.37606 -0.37559 -0.32469 -0.31954 -0.31361 -0.29766 -0.27760 -0.23878 -0.17851 -0.15154 -0.06561 -0.02030 0.00101 0.00341 0.09974 0.10516 0.12551 0.14773 0.16534 0.19909 0.21854 0.22319 0.26285 0.26401 0.27632 0.31379 0.31709 0.33039 0.34807 0.39862 0.41409 0.41720 0.41996 0.46898 0.48379 0.48521 0.54863 0.56804 0.57122 0.58508 0.59896 0.64568 0.65147 0.66862 0.71662 0.72543 0.72764 0.74562 0.81029 0.81401 0.83657 0.85916 0.88274 0.89990 0.90076 0.96326 0.96586 0.97885 1.05056 1.53651 1.54120 1.55589 1.60934 1.66452 1.67616 22.21425 22.39939 22.46363 22.47737 41.40368 41.40760 41.44269 41.46278 41.49029 41.49101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C H H -0.360878 -0.360937 -0.092752 -0.093006 -0.199116 -0.199097 0.077441 0.078091 0.175660 0.175799 0.399406 0.399391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O O O C C C C 0.038527 0.038453 -0.092752 -0.093006 -0.199116 -0.199097 0.077441 0.078091 0.175660 0.175799 0.00000 -8.51405281e-04 -1.34371357e+00 -1.26439980e-04 7.75099351e+01 3.38236621e-02 6.10756270e+01 1.03395622e+01 -3.44867660e-03 4.59737464e+01 -4.7582 -0.0001 0.0007 0.0008 5.7418 9.7975 33.2290 50.8534 84.1936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2288 50.8369 84.1936 126.7919 153.1403 274.7537 285.1919 337.5442 379.5828 392.7905 501.4800 513.6271 607.3236 629.9405 633.0682 677.8082 724.8816 792.1487 907.0965 1014.3001 1073.4765 1123.8508 1330.1634 1337.4956 1602.9260 1605.6054 1645.1184 1648.0974 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