Gaussian 09 GINC-KIMIK2159 CBGUSER 000151080 EM64L-G09RevD.01 2-Sep-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 48.0428 0 1 AuxInfo=1/0/N:4,3,1,2/CRV:2.3,4.3/rA:10CC3C3CHHHHHH/rB:s1;s1s2;s2;s1;s1;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26846.inp" -scrdir="/scratch/" chk=000151080.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151080 1 2 3 4 5 6 7 8 9 10 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 2 2 3 4 4 4 2 3 5 6 3 4 7 8 9 10 1.4297 1.4297 1.0784 1.0784 1.3013 1.4369 1.0601 1.094 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 1 3 1 2 2 2 2 8 8 9 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 5 6 5 6 6 4 4 7 7 8 9 10 9 10 10 117.2392 117.2453 117.1256 117.1285 118.2626 141.3752 155.696 147.7786 149.2919 110.8902 110.9436 110.8893 107.9343 108.1217 107.9359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 6 4 1 1 1 3 3 3 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 7 7 7 8 9 10 8 9 10 74.8511 -74.931 -74.6348 74.7121 0.0171 -59.9878 -179.9207 60.145 119.9258 -0.0071 -119.9414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 100 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 10 10 10 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= 666 NPrTT= 3342 LenC2= 665 LenP2D= 2767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 3.72D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01600 0.01643 0.02403 0.04543 0.05850 0.06735 0.07616 0.08272 0.14088 0.14123 0.16000 0.16019 0.16859 0.19231 0.31209 0.34347 0.34428 0.35168 0.36187 0.36616 0.37133 0.39003 0.41321 0.63083 RFO step: Lambda=-1.26781798D-06. 1 2 3 0.00115279 0.00000163 0.00000000 0.00000240 0.00000209 0.00000209 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2.92979 2.92946 2.08034 2.08034 2.51052 2.80843 2.05115 2.09150 2.08571 2.09151 2.08688 2.08688 2.08566 2.08565 1.98748 2.50396 2.65135 2.53780 2.61727 1.92892 1.94972 1.92894 1.89499 1.86376 1.89498 1.29987 -1.30020 -1.29755 1.29754 0.00021 -1.02916 -3.14110 1.03016 2.11212 0.00019 -2.11174 -0.00045 -0.00028 0.00007 0.00007 -0.00005 -0.00002 0.00006 0.00009 0.00014 0.00009 0.00000 0.00000 0.00002 0.00002 -0.00006 0.00034 -0.00035 -0.00005 0.00016 0.00008 0.00008 0.00008 -0.00008 -0.00008 -0.00008 -0.00007 0.00007 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054 -0.00037 -0.00010 -0.00010 -0.00018 0.00026 0.00013 0.00001 0.00053 0.00001 -0.00028 -0.00027 -0.00075 -0.00076 0.00116 0.00149 -0.00152 -0.00085 0.00095 0.00035 0.00024 0.00035 -0.00041 -0.00018 -0.00041 0.00081 -0.00077 0.00016 -0.00020 -0.00002 -0.00015 -0.00004 0.00007 -0.00010 0.00001 0.00012 -0.00074 -0.00020 0.00018 0.00018 0.00008 -0.00031 -0.00007 0.00022 -0.00018 0.00021 -0.00017 -0.00018 0.00097 0.00099 -0.00098 0.00111 -0.00122 -0.00039 0.00068 0.00034 -0.00023 0.00034 -0.00013 -0.00020 -0.00013 -0.00146 0.00156 -0.00084 0.00086 -0.00003 -0.00015 -0.00006 0.00003 -0.00009 0.00000 0.00009 -0.00129 -0.00056 0.00007 0.00007 -0.00010 -0.00005 0.00007 0.00023 0.00035 0.00023 -0.00045 -0.00046 0.00022 0.00024 0.00018 0.00261 -0.00273 -0.00124 0.00163 0.00070 0.00001 0.00069 -0.00054 -0.00038 -0.00054 -0.00065 0.00079 -0.00068 0.00066 -0.00005 -0.00030 -0.00010 0.00010 -0.00019 0.00001 0.00020 2.92850 2.92889 2.08041 2.08041 2.51043 2.80838 2.05121 2.09173 2.08606 2.09174 2.08643 2.08642 2.08588 2.08589 1.98766 2.50657 2.64861 2.53656 2.61890 1.92962 1.94973 1.92963 1.89446 1.86337 1.89444 1.29922 -1.29941 -1.29824 1.29820 0.00016 -1.02946 -3.14120 1.03026 2.11193 0.00019 -2.11154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000134 0.003637 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.287889e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 2 2 3 4 4 4 2 3 5 6 3 4 7 8 9 10 1.5504 1.5502 1.1009 1.1009 1.3285 1.4862 1.0854 1.1068 1.1037 1.1068 -DE/DX = -0.0004|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 5 1 3 1 2 2 2 2 8 8 9 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 5 6 5 6 6 4 4 7 7 8 9 10 9 10 10 119.5692 119.5692 119.4993 119.4989 113.8742 143.4665 151.911 145.4055 149.9583 110.5191 111.7106 110.52 108.5752 106.7855 108.5741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 5 6 5 6 4 1 1 1 3 3 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 7 7 7 8 9 10 8 9 74.4768 -74.4958 -74.3443 74.3435 0.0119 -58.9666 -179.9717 59.0238 121.0158 0.0107 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,3,1,2/CRV:2.3,4.3/rA:10CC3C3CHHHHHH/rB:s1;s1s2;s2;s1;s1;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.429675 0.000000 1.429666 1.301263 0.000000 2.705285 1.436914 2.676974 0.000000 1.078415 2.149027 2.147753 3.248328 0.000000 1.078409 2.149091 2.147781 3.248765 1.851300 0.000000 2.394227 2.278021 1.060146 3.522678 2.982564 2.982836 0.000000 3.097665 2.093498 3.309936 1.094032 3.294535 3.759726 4.190357 0.000000 3.512393 2.094195 3.052904 1.094089 4.095894 4.096726 3.641948 1.769490 0.000000 3.098384 2.093537 3.310008 1.094099 3.760329 3.295774 4.190404 1.771601 1.769562 0.000000 22.1681965 6.6760221 5.5003744 -0.67050 -0.52098 -0.47658 -0.42211 -0.41398 -0.37742 -0.36332 -0.28247 -0.25756 -0.19482 -0.01364 0.09881 0.10865 0.13208 0.14286 0.14853 0.16979 0.17200 0.20649 0.23133 0.23137 0.26817 0.27849 0.29937 0.34095 0.34513 0.35690 0.37436 0.41186 0.49583 0.51087 0.53784 0.64566 0.79472 0.89637 0.91702 0.94756 1.05896 1.06767 1.14078 1.21328 1.22838 1.25799 22.31876 22.60722 22.65883 22.71639 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 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 -9.90718 -9.89559 -9.89324 -9.88503 -0.83396 -0.67050 -0.52098 -0.47658 -0.42211 -0.41398 -0.37742 -0.36332 -0.28247 -0.25756 -0.19482 -0.01364 0.09881 0.10865 0.13208 0.14286 0.14853 0.16979 0.17200 0.20649 0.23133 0.23137 0.26817 0.27849 0.29937 0.34095 0.34513 0.35690 0.37436 0.41186 0.49583 0.51087 0.53784 0.64566 0.79472 0.89637 0.91702 0.94756 1.05896 1.06767 1.14078 1.21328 1.22838 1.25799 22.31876 22.60722 22.65883 22.71639 0.00363 -0.00051 0.00920 0.60025 -0.07943 0.02515 -0.08739 -0.03371 -0.00797 0.00001 0.01231 0.00000 -0.00666 0.00640 0.00000 0.00000 -0.01275 -0.04404 0.06241 -0.00661 -0.04177 -0.00101 -0.00011 0.01152 -0.00510 -0.00057 -0.00760 0.00000 -0.01594 0.01410 -0.00001 0.00003 0.02805 0.00001 -0.00732 -0.05476 -0.04801 0.02306 -0.00535 0.07968 0.09827 -0.07293 0.00010 -0.02041 0.00007 0.00001 0.00158 -0.01711 -0.77071 0.95487 -1.26376 0.00560 0.00281 -0.00032 0.00682 0.43392 -0.09925 0.03164 -0.11146 -0.04314 -0.00997 0.00002 0.01560 0.00000 -0.00986 0.00879 0.00000 0.00000 -0.01845 -0.05579 0.08103 -0.00874 -0.05544 -0.00144 -0.00015 0.02012 -0.01020 -0.00113 -0.00806 -0.00001 -0.02438 0.02232 -0.00002 0.00005 0.04166 0.00001 -0.01069 -0.07889 -0.06363 0.04352 -0.00810 0.12939 0.16165 -0.12058 0.00016 -0.03055 0.01351 0.00002 0.00277 -0.02616 0.83605 -1.05172 1.39539 -0.00614 -0.00082 -0.00043 -0.00059 0.01971 0.26958 -0.08673 0.31716 0.12403 0.02375 -0.00005 -0.04544 -0.00001 0.03706 -0.02657 0.00002 0.00002 0.09100 0.08615 -0.17001 0.01955 0.14919 -0.01164 0.00030 -0.18623 0.12226 0.01355 -0.03661 0.00013 0.17522 -0.16746 0.00026 -0.00025 -0.23143 0.00000 0.07066 0.42035 0.18161 -0.50199 0.06766 -1.21286 -1.55130 1.18424 -0.00124 0.19970 -0.56366 -0.00019 -0.05069 0.21455 -0.17678 0.29228 -0.39221 -0.00172 0.00421 0.00188 0.00321 -0.01946 0.14068 -0.05551 0.24439 0.12715 0.03496 -0.00007 -0.04412 0.00002 0.04984 -0.09534 -0.00005 -0.00009 -0.18589 2.08715 -2.15621 0.54990 1.60815 0.85392 0.00715 0.69476 -0.57225 -0.06358 0.23666 0.00023 -0.82414 -0.18609 0.00099 -0.00038 -0.23264 -0.00061 -1.89411 -1.48411 0.92653 -0.36208 -0.65407 3.41240 4.10582 -2.97417 0.00289 -0.39297 2.93307 0.00077 -0.39100 -0.46491 0.12756 -0.49452 0.67437 -0.00665 0.00034 0.00016 0.00015 -0.00062 -0.08919 -0.01254 0.02330 0.20329 0.03053 -0.00019 -0.11380 0.00008 0.04598 0.48008 0.00005 -0.00013 0.04506 0.20248 0.05369 0.26499 -0.02797 0.02671 0.00018 -0.01881 0.13401 0.01482 0.23734 -0.00026 0.13682 0.32504 0.00013 0.00075 0.73486 0.00041 -0.19294 0.29031 -0.47740 0.00629 0.41768 -0.22973 -0.15511 -0.20450 -0.00019 0.12021 0.01642 0.00022 -0.03988 -0.10340 -0.01315 -0.00517 0.00139 0.00244 0.00042 0.00007 0.00054 -0.00124 -0.14843 0.04931 0.14893 0.07301 0.21630 -0.00021 -0.08097 0.00007 -0.38473 -0.09635 0.00002 0.00007 -0.06927 -0.10872 -0.06987 -0.00262 0.27471 -0.04131 0.00058 0.04914 -0.45440 -0.05022 0.15362 -0.00024 0.36771 -0.08587 0.00031 0.00011 0.10731 -0.00011 0.43107 -0.49060 -0.61535 0.36441 -0.06300 -0.20174 -0.03344 0.31243 -0.00047 0.17475 0.09914 0.00003 -0.05295 -0.02834 -0.01744 -0.00157 0.00803 0.00071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00043 0.41250 -0.00010 -0.28554 -0.00004 0.00014 -0.21080 0.01228 0.00002 0.00006 -0.00002 0.00021 0.00029 0.00076 -0.21230 0.00032 -0.06359 0.57279 0.00045 0.75603 0.00011 -0.00086 -0.22200 0.18704 0.00018 0.03836 -0.00003 0.00020 -0.00012 0.00000 0.00010 -0.00004 0.00000 -0.00007 0.11945 0.00035 0.00008 -0.56601 -0.00001 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00234 -0.00044 -0.00055 0.00183 0.00049 0.00031 0.00541 0.01803 0.01097 -0.00006 -0.03009 0.00002 0.01312 0.14508 0.00004 -0.00005 0.63357 0.27551 0.84701 0.75316 -0.30548 -0.13262 -0.00179 -1.52660 -0.43318 -0.04787 0.11662 -0.00019 -0.25765 -0.03178 -0.00211 -0.00143 -0.36733 -0.00012 1.65664 -0.87172 0.82588 0.22829 0.11052 -0.26664 -0.49540 0.05699 0.00018 -0.20744 -1.18413 -0.00101 0.19467 -0.03578 0.04780 0.06074 -0.08040 0.04228 -0.00185 -0.00094 -0.00202 0.00217 0.00457 0.00453 0.03109 0.00956 0.04462 -0.00005 -0.00835 0.00002 -0.09254 -0.00816 0.00001 0.00007 -0.09191 -1.16836 0.41452 0.13471 0.76751 1.00796 0.00429 -1.21538 -0.02536 -0.00292 -0.54967 0.00093 -0.48424 0.64049 -0.00170 0.00006 -0.00775 0.00007 0.29525 1.88363 -0.45974 0.59625 0.11016 -0.11679 -0.35095 -0.01948 0.00150 -0.62431 -1.46162 -0.00021 0.59369 0.03236 0.07210 0.06578 -0.09111 -0.00995 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00016 0.15134 0.00001 -0.08625 0.00000 0.00008 -0.12158 -0.01539 0.00036 0.00004 -0.00035 -0.00097 0.00084 0.00163 -0.88418 -0.00174 0.04564 -0.42302 0.00148 0.57647 0.00145 0.01413 3.80812 2.40533 -0.00874 -0.82407 0.00081 -0.00006 0.00058 0.00020 0.00007 0.00048 0.00037 -0.00001 -0.07786 0.00001 -0.00047 2.85892 0.00094 0.00168 0.00001 0.00001 0.00004 -0.00004 0.59990 -0.00628 -0.01927 -0.00337 -0.08839 -0.03817 0.02315 0.06715 -0.04579 0.00005 0.00086 -0.00001 0.01280 0.00555 0.00001 0.00003 -0.01255 -0.01738 -0.05797 0.00054 -0.03282 0.01009 0.00002 -0.00091 0.00675 0.00074 -0.01700 0.00002 -0.01086 -0.06001 0.00021 0.00000 -0.00476 -0.00004 -0.00950 0.00239 0.05030 0.10892 -0.02430 -0.01489 -0.06705 -0.05631 0.00000 0.00220 -0.03691 0.00002 -0.03501 -0.04251 -1.10545 -0.32383 0.42433 -1.26335 0.43379 -0.00439 -0.01369 -0.00226 -0.11052 -0.04809 0.02983 0.08624 -0.05857 0.00006 0.00091 -0.00001 0.01703 0.00825 0.00001 0.00004 -0.01744 -0.02232 -0.07292 -0.00112 -0.04504 0.01252 0.00001 0.00144 0.00398 0.00043 -0.02226 0.00002 -0.01817 -0.07869 0.00028 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0.00019 1.53926 1.36819 -0.00642 -0.00155 -1.34884 -0.00026 0.96770 0.31744 -0.95611 2.21690 -1.75751 0.46869 0.16299 -0.78577 0.00036 0.07322 -0.08092 -0.00159 0.62795 3.78193 0.00748 -0.04404 0.04792 -0.02587 -0.00023 -0.00028 -0.00013 -0.00003 0.01124 0.11482 0.02304 0.05585 -0.09930 0.09440 0.11682 0.20169 -0.06598 0.04482 -0.07866 -0.10091 -0.02805 0.02978 -0.03068 -0.06805 -0.01609 0.00302 -0.10653 -0.06624 -0.03822 0.02164 -0.01546 -0.05312 0.03542 -0.01659 -0.06999 0.01322 -0.05425 -0.00172 0.05283 0.07373 -0.02242 -0.14034 0.10407 0.32146 0.03335 0.02074 1.02335 0.55878 -0.19011 0.28473 -0.83350 0.19763 0.01485 0.01138 0.00027 -0.00147 0.00017 0.00323 0.00084 0.00020 -0.02718 0.02439 0.01568 0.04462 -0.02283 0.05510 0.07397 0.13603 -0.06126 0.04306 -0.10111 -0.20790 -0.61008 0.43683 0.07135 -0.87688 -0.67952 0.08987 -1.61041 -0.94848 -0.48547 -0.36955 0.11335 -0.62420 0.12503 -0.15822 -0.88912 -0.00573 0.43432 0.19598 0.79185 0.82227 -0.20897 -0.49023 -0.36857 -1.30742 0.38149 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-0.00013 -0.00003 0.01123 0.11481 0.02301 0.05583 -0.09940 -0.09428 0.11651 -0.20191 -0.06588 0.04464 0.07877 0.10098 -0.02807 0.02979 -0.03045 -0.06793 -0.01647 0.00226 0.10657 -0.06626 -0.03257 -0.02944 -0.01533 0.05319 0.03536 -0.01608 0.06976 -0.01346 -0.05443 0.00180 0.05278 0.07380 -0.02250 -0.14036 0.10414 0.32221 0.03388 0.02027 -1.02441 0.55644 -0.19093 -0.28416 -0.83345 0.19736 0.01484 0.01138 0.00025 -0.00147 0.00017 0.00323 0.00084 0.00020 -0.02716 0.02439 0.01565 0.04460 -0.02293 -0.05510 0.07379 -0.13618 -0.06116 0.04291 0.10118 0.20804 -0.61051 0.43720 0.07368 -0.87583 -0.68447 0.07823 1.60911 -0.94824 -0.55510 0.25489 0.11315 0.62411 0.12446 -0.15231 0.89000 0.00591 0.43032 -0.19525 0.79059 0.82215 -0.20872 -0.49083 -0.36917 -1.30812 0.38102 -0.71143 1.86478 -1.06973 0.09296 0.69240 0.77367 -0.52363 -0.07600 -0.10058 -0.03901 0.06093 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.17409 0.81439 0.73742 0.52183 0.92030 0.86299 0.96522 0.14238 0.09751 0.29089 1.17424 0.81420 0.75687 0.27914 0.90890 0.95581 0.77154 -0.08590 0.02279 0.16606 1.17422 0.81427 0.74540 0.49253 0.95354 0.91344 0.79769 0.12859 0.14701 0.20206 1.17413 0.81434 0.72930 0.67589 0.88903 0.94597 0.93504 0.15238 0.23703 0.21204 0.52855 0.25071 0.52855 0.25069 0.51595 0.21429 0.50941 0.25323 0.51257 0.24879 0.50938 0.25329 -0.8584 -0.0971 0.0009 0.8639 -23.7430 -24.4397 -24.8672 -1.1074 0.0008 -0.0011 0.6070 -0.0898 -0.5172 -1.1074 0.0008 -0.0011 0.7277 -5.9803 -0.0038 2.7621 -2.7876 -0.0003 0.6213 1.7845 0.0037 -0.0018 -248.1002 -85.1319 -39.0136 -4.8497 0.0034 -4.7429 -0.0005 0.0046 0.0028 -49.1480 -44.8018 -21.0191 -0.0043 -0.0012 -0.4606 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,3,1,2/CRV:2.3,4.3/rA:10CC3C3CHHHHHH/rB:s1;s1s2;s2;s1;s1;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.550377 0.000000 1.550201 1.328511 0.000000 2.883586 1.486157 2.730798 0.000000 1.100867 2.302186 2.301239 3.472101 0.000000 1.100866 2.302185 2.301233 3.472178 1.845211 0.000000 2.520217 2.332302 1.085421 3.582644 3.145487 3.145479 0.000000 3.266999 2.141661 3.378295 1.106776 3.525550 3.963363 4.268547 0.000000 3.695510 2.154155 3.092440 1.103710 4.325926 4.326163 3.676788 1.794821 0.000000 3.267267 2.141676 3.378247 1.106779 3.963690 3.525906 4.268390 1.776914 1.794811 0.000000 19.8400412 6.1621335 5.0100650 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= 52 52 52 52 52 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 666 NPrTT= 3342 LenC2= 665 LenP2D= 2743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 4.17D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 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= 52 52 52 52 52 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -155.562791119699 -155.606858116657 -0.044066996958 -155.676513409126 -0.069655292469 -155.675836105678 0.000677303448 -155.676762892109 -0.000926786431 -155.676794039583 -0.000031147473 -155.676794588862 -0.000000549279 -155.676810362347 -0.000015773485 -155.676810373811 -0.000000011464 -155.676810376449 -0.000000002638 -155.676810377175 -0.000000000727 -155.676810377485 -0.000000000310 -155.676810377493 -0.000000000008 -155.676810377493 0.000000000000 -155.676810377 14 1.554700454137e+02 -5.831059923331e+02 1.609181887632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1851211. IVT= 27618 IEndB= 27618 NGot= 2818572288 MDV= 2817594540 LenX= 2817594540 LenY= 2817591395 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37714848e-01 -3.82212749e-02 3.54250598e-04 1 2 3 4 5 6 7 8 9 10 6 6 6 6 1 1 1 1 1 1 0.050806398 0.085726653 -0.000006754 -0.052653226 -0.026132214 -0.000000178 0.006663169 -0.079002258 0.000009586 -0.021046084 -0.010006416 -0.000032194 0.009790395 0.018456103 0.007813679 0.009791258 0.018452056 -0.007811012 0.009703685 -0.014358271 0.000002038 -0.003711673 0.006098645 0.005511663 -0.005633157 -0.005299960 -0.000000750 -0.003710766 0.006065662 -0.005486079 0.085726653 0.026914351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -155.697980499878 -155.698018109005 -0.000037609127 -155.698017813144 0.000000295861 -155.698018294524 -0.000000481379 -155.698018342524 -0.000000048000 -155.698018345991 -0.000000003467 -155.698018346271 -0.000000000280 -155.698018346279 -0.000000000008 -155.698018346280 -0.000000000001 -155.698018346 9 1.548266266020e+02 -5.733226240490e+02 1.564562404142e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1851211. IVT= 27618 IEndB= 27618 NGot= 2818572288 MDV= 2817594540 LenX= 2817594540 LenY= 2817591395 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= 1378 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 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 -9.920671 -9.905066 -9.903878 -9.900297 -0.785372 -0.659855 -0.526090 -0.471971 -0.413697 -0.390985 -0.376923 -0.355602 -0.284936 -0.242896 -0.204467 -0.017013 0.080532 0.097170 0.104273 0.131627 0.147235 0.164669 0.170350 0.205677 0.227158 0.234264 0.256322 0.262142 0.299912 0.316206 0.333790 0.352625 0.360217 0.411983 0.421925 0.480369 0.503271 0.630531 0.733270 0.889283 0.897956 0.935461 1.041789 1.063118 1.119873 1.158493 1.209054 1.238321 22.327071 22.569726 22.612033 22.685808 15.957207 15.956622 15.956802 15.960577 1.602589 1.398878 1.391206 1.275585 1.239144 0.917626 0.976929 0.985112 1.338344 1.275256 1.181436 1.330629 1.288489 0.968412 1.330015 1.184136 0.892489 0.881312 0.869717 0.834308 1.031216 1.535042 1.425897 1.287104 1.200732 2.174190 1.048133 1.238287 1.937039 1.482989 2.106962 1.836289 1.450436 2.345599 3.638628 2.973787 3.061128 2.994019 2.502816 2.628592 2.526712 2.649723 2.645419 2.625588 57.409976 57.383341 57.384944 57.401429 1.548266266020D+02 PT144.200S Sat Sep 2 18:36:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C C H H H H H H -0.527021 0.236337 -0.368755 -0.765143 0.220741 0.220762 0.269753 0.237354 0.238642 0.237331 0.00000 -0.65985 -0.52609 -0.47197 -0.41370 -0.39099 -0.37692 -0.35560 -0.28494 -0.24290 -0.20447 -0.01701 0.08053 0.09717 0.10427 0.13163 0.14723 0.16467 0.17035 0.20568 0.22716 0.23426 0.25632 0.26214 0.29991 0.31621 0.33379 0.35262 0.36022 0.41198 0.42193 0.48037 0.50327 0.63053 0.73327 0.88928 0.89796 0.93546 1.04179 1.06312 1.11987 1.15849 1.20905 1.23832 22.32707 22.56973 22.61203 22.68581 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 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 -9.92067 -9.90507 -9.90388 -9.90030 -0.78537 -0.65985 -0.52609 -0.47197 -0.41370 -0.39099 -0.37692 -0.35560 -0.28494 -0.24290 -0.20447 -0.01701 0.08053 0.09717 0.10427 0.13163 0.14723 0.16467 0.17035 0.20568 0.22716 0.23426 0.25632 0.26214 0.29991 0.31621 0.33379 0.35262 0.36022 0.41198 0.42193 0.48037 0.50327 0.63053 0.73327 0.88928 0.89796 0.93546 1.04179 1.06312 1.11987 1.15849 1.20905 1.23832 22.32707 22.56973 22.61203 22.68581 0.00101 0.00410 -0.00088 0.60047 -0.07135 0.02990 -0.09457 -0.02521 -0.00747 0.00000 0.00872 0.00000 -0.01092 0.00285 0.00000 0.00000 0.03009 0.01704 -0.07867 0.00699 0.04271 -0.00002 -0.00424 0.01389 -0.00766 0.00000 0.00147 -0.00001 -0.01131 -0.02015 0.00001 0.00003 -0.04167 0.00000 -0.03471 -0.00452 -0.02725 0.02320 0.00196 0.12033 -0.06644 -0.04694 -0.00002 -0.03110 0.00908 0.00000 0.00150 0.01400 -0.66654 -1.54469 -0.51961 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-0.69776 -0.48229 0.01435 -0.00844 0.00573 -0.00063 0.00020 0.00076 0.00323 0.00034 -0.02244 0.02493 0.01682 0.03769 -0.02699 -0.08396 0.07546 -0.12605 -0.07082 0.01262 0.10047 0.20111 -0.00487 -0.72501 0.06373 0.46284 1.05530 1.56548 -0.07911 -0.90211 -0.55148 0.30950 0.08320 0.63206 0.14850 0.06843 0.15578 0.67728 -0.16995 -0.28225 0.28592 0.30288 1.00334 -0.46565 -0.15557 -1.02471 -1.13114 -0.37056 -1.80186 -1.05772 -0.08314 0.66905 0.47585 0.74494 -0.07533 0.05023 -0.09986 0.05396 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.17431 0.81452 0.73469 0.58688 0.87169 0.82547 0.94178 0.18219 0.12166 0.25645 1.17443 0.81427 0.75744 0.35996 0.88540 0.90721 0.76106 -0.09958 0.03712 0.18334 1.17439 0.81431 0.74854 0.53153 0.92838 0.87640 0.78620 0.11857 0.15034 0.22280 1.17420 0.81436 0.72752 0.70165 0.86365 0.93925 0.92971 0.15236 0.23600 0.21503 0.51673 0.26778 0.51673 0.26778 0.50507 0.23912 0.50490 0.25877 0.50800 0.25597 0.50490 0.25877 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C C H H H H H H -0.509631 0.219342 -0.351456 -0.753720 0.215483 0.215485 0.255806 0.236335 0.236023 0.236333 0.00000 -3.62694187e-01 -6.08781194e-02 3.19952696e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9219 -0.1547 0.0001 0.9348 -23.6395 -24.0340 -25.4563 -0.7293 0.0002 -0.0004 0.7371 0.3426 -1.0797 -0.7293 0.0002 -0.0004 -0.8994 -6.1787 -0.0134 3.7395 -2.1429 -0.0033 0.5785 1.9777 0.0002 -0.0010 -268.5431 -92.5664 -40.3342 -7.8100 -0.0005 -8.0177 0.0052 0.0009 0.0074 -51.9007 -48.0949 -22.3898 -0.0003 -0.0006 -1.3452 0 -155.6980183 5.688E-9 2.522E-4 0.5480178,0.2547229,-0.8027406,-0.5421935,0.0001138,-0.0002968 C01 [X(C4H6)] -0.3626942 -0.0608781 0.000032 @ -0.000364406 -0.000831902 -0.000003159 0.000433721 0.000755204 0.000006361 -0.000251985 0.000128981 -0.000002042 0.000338932 -0.000208504 -0.000002972 0.000027420 0.000093143 0.000026351 0.000026620 0.000094266 -0.000025805 0.000121335 0.000001110 0.000001077 -0.000101540 0.000028551 0.000047545 -0.000128837 -0.000090075 -0.000000425 -0.000101261 0.000029225 -0.000046930 48.0428 AuxInfo=1/0/N:4,3,1,2/CRV:2.3,4.3/rA:10CC3C3CHHHHHH/rB:s1;s1s2;s2;s1;s1;s3;s4;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000151080 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 48.0428 0 1 AuxInfo=1/0/N:4,3,1,2/CRV:2.3,4.3/rA:10CC3C3CHHHHHH/rB:s1;s1s2;s2;s1;s1;s3;s4;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7237.inp" -scrdir="/scratch/" chk=000151080-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151080 1 2 3 4 5 6 7 8 9 10 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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| 0.000821 0.000252 0.006373 0.002458 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.995122e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 106.3417451481 52 120 52 15 15 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,3,1,2/CRV:2.3,4.3/rA:10CC3C3CHHHHHH/rB:s1;s1s2;s2;s1;s1;s3;s4;s4;s4;/rC:;;;;;;;;;; 0.000000 1.550377 0.000000 1.550200 1.328511 0.000000 2.883586 1.486157 2.730798 0.000000 1.100867 2.302185 2.301238 3.472100 0.000000 1.100867 2.302186 2.301234 3.472178 1.845211 0.000000 2.520217 2.332303 1.085421 3.582644 3.145487 3.145479 0.000000 3.266999 2.141661 3.378295 1.106776 3.525550 3.963363 4.268547 0.000000 3.695509 2.154155 3.092440 1.103710 4.325926 4.326163 3.676787 1.794821 0.000000 3.267267 2.141675 3.378247 1.106779 3.963689 3.525906 4.268390 1.776913 1.794811 0.000000 C4H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:4,3,1,2/CRV:2.3,4.3/rA:10CC3C3CHHHHHH/rB:s1;s1s2;s2;s1;s1;s3;s4;s4;s4;/rC:;;;;;;;;;; 19.8400473 6.1621344 5.0100659 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= 666 NPrTT= 3342 LenC2= 665 LenP2D= 2743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 4.17D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 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= 52 52 52 52 52 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -155.607011377692 -155.642017795275 -0.035006417583 -155.697738318038 -0.055720522763 -155.697484379450 0.000253938589 -155.697975254485 -0.000490875036 -155.698003727692 -0.000028473207 -155.698005922141 -0.000002194449 -155.698017903012 -0.000011980871 -155.698017912331 -0.000000009319 -155.698017909125 0.000000003206 -155.698017914699 -0.000000005574 -155.698017914802 -0.000000000103 -155.698017914815 -0.000000000013 -155.698017914816 -0.000000000001 -155.698017915 14 1.548266300896e+02 -5.733226336260e+02 1.564562404735e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1851299. IVT= 27706 IEndB= 27706 NGot= 2818572288 MDV= 2817594452 LenX= 2817594452 LenY= 2817591307 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= 1378 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1824918. 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.68D-15 3.03D-09 XBig12= 7.13D+01 6.00D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.68D-15 3.03D-09 XBig12= 2.74D+01 1.51D+00. 30 vectors produced by pass 2 Test12= 1.68D-15 3.03D-09 XBig12= 1.59D-01 8.22D-02. 30 vectors produced by pass 3 Test12= 1.68D-15 3.03D-09 XBig12= 2.43D-05 1.14D-03. 11 vectors produced by pass 4 Test12= 1.68D-15 3.03D-09 XBig12= 1.47D-09 8.48D-06. 2 vectors produced by pass 5 Test12= 1.68D-15 3.03D-09 XBig12= 1.38D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 133 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 40.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 50.764 1.334 42.606 -0.001 0.000 28.532 86.913 11.627 74.616 -0.003 -0.002 42.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT66.800S Sat Sep 2 18:36:44 2017 -9.92067 -9.90507 -9.90388 -9.90030 -0.78537 -0.65986 -0.52609 -0.47197 -0.41370 -0.39099 -0.37692 -0.35560 -0.28494 -0.24290 -0.20447 -0.01701 0.08054 0.09717 0.10427 0.13162 0.14724 0.16467 0.17036 0.20569 0.22713 0.23426 0.25631 0.26214 0.29990 0.31620 0.33379 0.35264 0.36021 0.41198 0.42195 0.48038 0.50325 0.63053 0.73326 0.88929 0.89796 0.93546 1.04179 1.06311 1.11988 1.15849 1.20906 1.23831 22.32707 22.56973 22.61203 22.68581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C C H H H H H H -0.509612 0.219332 -0.351473 -0.753729 0.215474 0.215476 0.255821 0.236338 0.236035 0.236337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C C C C -0.078663 0.219332 -0.095651 -0.045018 0.00000 -3.65688431e-01 3.93687277e-02 -2.47314851e-05 5.07636948e+01 1.33401987e+00 4.26060860e+01 -8.69242953e-04 -2.88580882e-04 2.85324224e+01 -8.7268 -5.8843 -0.0010 -0.0006 0.0003 11.3030 135.1163 296.7087 315.5993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 134.9601 296.6994 315.5987 637.5496 712.6395 914.6241 957.7279 960.3204 1018.1677 1040.9723 1062.5054 1080.0642 1159.2314 1387.9808 1457.7104 1463.0757 1485.7569 1800.0899 2972.0059 3012.6676 3052.1032 3084.6847 3099.5075 3250.0109 1.0886 2.2266 2.4461 3.3568 1.3367 1.3399 2.7271 1.0757 1.3542 1.7652 1.5089 1.3841 3.4722 1.2215 1.0453 1.0484 1.0895 7.0221 1.0356 1.0502 1.0968 1.0997 1.1164 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