Gaussian 09 GINC-KIMIK2156 CBGUSER 000006004 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.08399999999999 0 1 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOOO1O1CCHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19794.inp" -scrdir="/scratch/" chk=000006004.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 000006004 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 16 16 16 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 1 1 1 1 2 3 6 6 6 7 7 7 2 3 4 5 6 13 7 8 9 10 11 12 1.6358 1.6313 1.451 1.4511 1.4194 0.9861 1.5139 1.0948 1.0949 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 2 2 2 7 7 8 6 6 6 10 10 11 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 3 4 5 4 5 5 6 13 7 8 9 8 9 9 10 11 12 11 12 12 103.5462 107.5848 108.8826 107.5318 107.9118 120.1519 119.8207 115.3043 108.9986 109.3911 109.5364 110.1039 109.9282 108.869 110.9394 110.6125 110.6146 108.8364 108.8332 106.8916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 1 2 2 2 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 2 2 2 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 13 13 13 7 8 9 10 11 12 10 11 12 10 11 12 -173.6702 -60.0044 71.7 -47.5976 -161.3017 67.7254 -179.9934 -59.5575 59.6972 179.9774 -59.1409 59.0985 59.9809 -179.1375 -60.898 -59.9547 60.9269 179.1664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 100 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 13 13 13 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= 1711 NPrTT= 8420 LenC2= 1658 LenP2D= 5829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 7.03D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00186 0.00433 0.00705 0.05566 0.05823 0.05877 0.05925 0.09881 0.11809 0.13282 0.13869 0.15221 0.15739 0.16009 0.16100 0.16286 0.17547 0.19283 0.20696 0.23003 0.28265 0.31546 0.34107 0.34225 0.34247 0.34730 0.35113 0.37272 0.41824 0.50804 0.55203 0.93522 RFO step: Lambda=-7.61468210D-08. 1 2 3 0.00262051 0.00000342 0.00000000 0.00000268 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.51503 3.43127 3.01968 3.03449 2.82113 1.89641 2.89293 2.08952 2.08924 2.08955 2.08344 2.08391 1.58068 1.97608 1.90236 1.87837 1.95396 2.10271 2.00592 1.83944 1.82309 1.91111 1.90719 1.95284 1.94650 1.92033 1.90223 1.93607 1.93876 1.89293 1.89260 1.90020 2.80059 -1.57158 0.81957 -0.30816 -2.30894 1.62553 -3.03721 -0.94316 1.16129 -3.12523 -1.04226 1.07376 1.09214 -3.10808 -0.99206 -1.06728 1.01568 3.13171 0.00002 -0.00008 -0.00005 0.00011 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00007 0.00003 0.00002 -0.00005 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00065 0.00003 0.00015 -0.00004 0.00002 0.00001 -0.00001 0.00005 0.00004 0.00000 0.00001 0.00024 -0.00066 0.00020 0.00047 -0.00052 0.00024 -0.00039 0.00013 0.00033 -0.00004 0.00001 -0.00008 -0.00020 -0.00001 -0.00016 0.00010 0.00005 0.00005 -0.00007 0.00002 -0.00033 0.00018 0.00010 0.00269 0.00322 0.00292 -0.00244 -0.00237 -0.00240 -0.00072 -0.00069 -0.00056 -0.00083 -0.00080 -0.00067 -0.00062 -0.00059 -0.00046 0.00025 -0.00002 -0.00006 0.00006 0.00008 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00008 0.00015 -0.00005 0.00000 0.00001 0.00005 -0.00001 -0.00020 0.00002 0.00004 0.00012 0.00009 -0.00007 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00146 -0.00154 -0.00146 -0.00003 0.00007 0.00011 -0.00062 -0.00057 -0.00063 -0.00014 -0.00012 -0.00012 -0.00011 -0.00009 -0.00009 -0.00017 -0.00015 -0.00015 0.00015 -0.00067 -0.00003 0.00020 0.00004 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00002 0.00001 0.00020 -0.00073 0.00035 0.00042 -0.00053 0.00024 -0.00033 0.00013 0.00013 -0.00002 0.00004 0.00004 -0.00011 -0.00008 -0.00015 0.00008 0.00003 0.00008 -0.00008 0.00004 -0.00179 -0.00136 -0.00136 0.00265 0.00329 0.00304 -0.00306 -0.00295 -0.00303 -0.00086 -0.00081 -0.00068 -0.00094 -0.00089 -0.00076 -0.00079 -0.00074 -0.00061 3.51518 3.43060 3.01965 3.03469 2.82117 1.89641 2.89293 2.08951 2.08929 2.08958 2.08342 2.08393 1.58088 1.97535 1.90271 1.87878 1.95344 2.10295 2.00559 1.83957 1.82322 1.91109 1.90723 1.95288 1.94639 1.92025 1.90208 1.93615 1.93879 1.89301 1.89251 1.90024 2.79880 -1.57294 0.81821 -0.30551 -2.30565 1.62856 -3.04027 -0.94610 1.15827 -3.12609 -1.04308 1.07308 1.09120 -3.10897 -0.99282 -1.06807 1.01495 3.13110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000028 0.005604 0.002621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052998e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 3 6 6 6 7 7 7 2 3 4 5 6 13 7 8 9 10 11 12 1.8601 1.8157 1.5979 1.6058 1.4929 1.0035 1.5309 1.1057 1.1056 1.1057 1.1025 1.1028 -DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 4 1 1 2 2 2 7 7 8 6 6 6 10 10 11 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 3 4 5 4 5 5 6 13 7 8 9 8 9 9 10 11 12 11 12 12 90.5663 113.2211 108.9973 107.6226 111.9538 120.4763 114.9309 105.3924 104.4553 109.4984 109.2737 111.8896 111.526 110.0268 108.9897 110.9286 111.0828 108.457 108.4378 108.8735 -DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3 4 5 2 4 5 1 1 1 2 2 2 8 8 8 9 9 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 2 2 2 3 3 3 6 6 6 7 7 7 7 7 7 7 7 6 6 6 13 13 13 7 8 9 10 11 12 10 11 12 10 11 160.462 -90.0451 46.9578 -17.6561 -132.2923 93.1358 -174.0196 -54.0389 66.5372 -179.0625 -59.7173 61.5218 62.575 -178.0798 -56.8407 -61.1507 58.1944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.08399999999999 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOOO1O1CCHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s3;/rC:;;;;;;;;;;;;; 0.000000 1.635783 0.000000 1.631266 2.566486 0.000000 1.451042 2.493093 2.488498 0.000000 1.451100 2.513538 2.494545 2.515251 0.000000 2.645693 1.419395 3.915637 3.074920 3.200461 0.000000 3.944064 2.388679 4.912073 4.439412 4.521086 1.513933 0.000000 2.887273 2.060366 4.311128 3.448100 2.916431 1.094790 2.151734 0.000000 2.890634 2.062246 4.241262 2.764579 3.629226 1.094891 2.149589 1.781199 0.000000 4.787545 3.344777 5.904619 5.127675 5.248150 2.161289 1.093548 2.500528 2.497774 0.000000 4.217025 2.649021 4.940273 4.570339 5.072699 2.158325 1.095041 3.064911 2.499906 1.779948 0.000000 4.216719 2.648702 5.001707 5.010083 4.598185 2.158315 1.094994 2.502300 3.063408 1.779874 1.759241 0.000000 2.237958 2.710217 0.986077 3.353390 2.830767 4.114781 4.891897 4.484074 4.649914 5.937979 4.924534 4.772105 0.000000 4.4000719 1.3844762 1.3581092 -9.97891 -9.90938 -7.99061 -6.00900 -6.00839 -6.00763 -1.15855 -1.01620 -1.00456 -1.00078 -0.74309 -0.65985 -0.60809 -0.55523 -0.48760 -0.46801 -0.44466 -0.41665 -0.39531 -0.38288 -0.35490 -0.35324 -0.33978 -0.32314 -0.30298 -0.29761 -0.28094 -0.26723 -0.07889 -0.01703 0.02309 0.04600 0.08081 0.09641 0.09784 0.10745 0.15560 0.15624 0.17785 0.17926 0.24337 0.25679 0.26504 0.27032 0.32814 0.38509 0.43539 0.45870 0.48040 0.50444 0.56722 0.57570 0.58644 0.59631 0.61305 0.70605 0.73712 0.74559 0.79405 0.80486 0.82441 0.85820 0.89155 0.92659 0.95689 1.02179 1.04993 1.07966 1.08901 1.22767 1.35579 1.44324 1.50837 1.75834 4.96977 5.00179 5.03656 7.06487 22.46429 22.60274 41.37152 41.44369 41.46772 41.54330 191.27230 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 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 -88.39202 -18.83934 -18.82686 -18.78710 -18.78625 -9.97891 -9.90938 -7.99061 -6.00900 -6.00839 -6.00763 -1.15855 -1.01620 -1.00456 -1.00078 -0.74309 -0.65985 -0.60809 -0.55523 -0.48760 -0.46801 -0.44466 -0.41665 -0.39531 -0.38288 -0.35490 -0.35324 -0.33978 -0.32314 -0.30298 -0.29761 -0.28094 -0.26723 -0.07889 -0.01703 0.02309 0.04600 0.08081 0.09641 0.09784 0.10745 0.15560 0.15624 0.17785 0.17926 0.24337 0.25679 0.26504 0.27032 0.32814 0.38509 0.43539 0.45870 0.48040 0.50444 0.56722 0.57570 0.58644 0.59631 0.61305 0.70605 0.73712 0.74559 0.79405 0.80486 0.82441 0.85820 0.89155 0.92659 0.95689 1.02179 1.04993 1.07966 1.08901 1.22767 1.35579 1.44324 1.50837 1.75834 4.96977 5.00179 5.03656 7.06487 22.46429 22.60274 41.37152 41.44369 41.46772 41.54330 191.27230 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11464 0.00003 -0.00023 0.00000 0.02489 0.00000 -0.00449 0.00074 -0.00883 0.01409 0.00121 0.00764 0.01257 -0.00066 -0.00231 -0.00417 -0.00405 0.00064 -0.00056 0.00186 0.00076 -0.00238 0.00031 0.00075 0.00002 0.00007 0.02022 -0.00386 0.00322 -0.01200 -0.00466 0.00437 0.00316 -0.00005 -0.00004 -0.00194 -0.00025 -0.00092 -0.00714 0.00008 -0.00275 0.00030 -0.00569 -0.01543 -0.00569 -0.00532 -0.00263 -0.00541 0.00226 0.00049 0.00395 -0.00208 0.00714 0.00869 -0.00471 0.00211 0.00195 0.00283 0.00461 0.00500 0.00071 0.00122 -0.00276 0.00034 -0.00004 -0.00119 0.00044 -0.00045 -0.00042 0.00029 0.00564 -0.00189 -0.00063 0.00410 0.00127 0.10854 -0.00035 0.00003 -0.00002 0.00085 -0.00005 -0.00148 -1.52043 0.67075 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 -0.32346 0.00009 -0.00068 0.00002 0.07415 0.00001 -0.01346 0.00223 -0.02646 0.04227 0.00357 0.02298 0.03768 -0.00196 -0.00700 -0.01256 -0.01227 0.00195 -0.00169 0.00563 0.00228 -0.00719 0.00088 0.00215 0.00005 0.00021 0.06150 -0.01182 0.00997 -0.03641 -0.01423 0.01298 0.00956 -0.00017 -0.00010 -0.00585 -0.00076 -0.00271 -0.02109 0.00023 -0.00801 0.00086 -0.01645 -0.04467 -0.01615 -0.01438 -0.00728 -0.01567 0.00604 0.00071 0.01119 -0.00602 0.01995 0.02459 -0.01315 0.00587 0.00566 0.00807 0.01311 0.01391 0.00187 0.00289 -0.00798 0.00091 -0.00007 -0.00338 0.00131 -0.00151 -0.00191 0.00104 0.01817 -0.00624 -0.00260 0.01601 0.00496 0.44231 -0.00110 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-0.02776 0.01854 -0.03486 0.01084 0.29492 0.63851 0.77391 1.15649 -0.30086 0.05709 0.13931 0.07136 0.01343 -0.05896 0.00711 0.04741 -0.11320 -0.00153 -0.06672 -0.00096 -0.10113 -0.26354 -0.09604 -0.21023 -0.06105 0.07494 0.14635 -0.13005 -0.29381 0.08785 -0.29805 0.43929 -0.78343 0.51615 0.26254 -1.60798 0.62431 0.04842 0.17092 0.18334 -0.16891 0.12538 -0.06543 -0.03909 0.02988 -0.05144 -0.22023 -0.08530 -0.01589 -0.24094 0.12335 -0.10564 -0.08377 -0.10176 -0.00591 0.00247 -0.04913 -0.00513 0.00867 0.01075 -0.02173 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74096 1.22753 0.97454 1.00755 1.20852 0.20239 1.79723 1.79785 1.80182 0.20867 0.20841 0.20687 0.71630 0.72317 0.77439 0.43711 0.38896 0.25062 1.13230 0.85939 0.93346 0.94057 0.94623 1.16508 1.35137 0.19773 0.43077 0.50367 1.13237 0.85936 0.94693 0.94514 1.18440 1.02769 1.24482 0.48274 0.28347 0.46385 1.13261 0.85895 0.96987 1.00557 1.21975 1.14723 1.02193 0.45020 0.39062 0.30520 1.13259 0.85896 0.96763 0.99906 1.20941 1.17280 1.01172 0.43968 0.40211 0.30398 1.17433 0.81428 0.75097 0.58419 0.76880 0.85253 0.99897 0.00717 0.09540 0.17723 1.17419 0.81436 0.72807 0.67068 0.87185 0.91860 0.94590 0.12535 0.18493 0.22673 0.51847 0.24677 0.51708 0.23939 0.50956 0.26503 0.51124 0.25069 0.51175 0.25469 0.46666 0.12005 -3.6893 -2.2035 1.1944 4.4601 -47.4746 -46.2614 -54.3181 -5.8213 2.1602 -2.9054 1.8768 3.0900 -4.9667 -5.8213 2.1602 -2.9054 -28.1211 -12.5825 -1.3817 0.9126 -1.1532 2.6274 -9.8704 -6.7506 5.9807 -5.2218 -832.9147 -159.2213 -177.1067 -3.2364 5.1303 -21.0758 -9.7244 -1.8251 -0.3074 -166.3700 -177.8747 -58.4666 -8.6328 10.0278 -7.4511 0 0 0 0 0 0 0 0 0 0 0 0 0 120.08399999999999 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOOO1O1CCHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s3;/rC:;;;;;;;;;;;;; 0.000000 1.860072 0.000000 1.815750 2.612197 0.000000 1.597946 2.890871 2.758114 0.000000 1.605784 2.825421 2.838241 2.781148 0.000000 2.833650 1.492875 4.006090 3.704446 3.225639 0.000000 4.133649 2.390237 4.902198 5.012089 4.610359 1.530872 0.000000 2.977925 2.133834 4.228076 4.066598 2.779352 1.105724 2.197351 0.000000 3.084150 2.130861 4.518592 3.480500 3.567881 1.105576 2.192693 1.811688 0.000000 4.972908 3.365748 5.915721 5.781837 5.243246 2.160525 1.105741 2.541871 2.527137 0.000000 4.437692 2.631862 5.053542 5.075055 5.232851 2.182858 1.102508 3.112276 2.536211 1.791674 0.000000 4.380284 2.649716 4.819187 5.503168 4.746477 2.184991 1.102759 2.535971 3.110741 1.791661 1.793927 0.000000 2.295942 2.319072 1.003539 3.438376 3.241526 3.726052 4.348484 4.001886 4.419463 5.402579 4.487810 4.103997 0.000000 3.5108474 1.2535448 1.2038670 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= 88 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 8420 LenC2= 1635 LenP2D= 5638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 8.05D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 88 88 88 88 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -777.487954379968 -777.655102878440 -0.167148498472 -777.737230010904 -0.082127132464 -777.092648307074 0.644581703830 -777.938101457173 -0.845453150099 -777.975143685569 -0.037042228397 -777.986924296549 -0.011780610980 -777.988393819769 -0.001469523220 -777.988489674559 -0.000095854790 -777.988496022966 -0.000006348407 -777.988460435089 0.000035587876 -777.988460500492 -0.000000065402 -777.988460510105 -0.000000009614 -777.988460579866 -0.000000069761 -777.988460592637 -0.000000012771 -777.988460593923 -0.000000001286 -777.988460593967 -0.000000000045 -777.988460593977 -0.000000000009 -777.988460593961 0.000000000015 -777.988460594 19 7.769441906173e+02 -2.725086546239e+03 7.268115224106e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9342292. IVT= 44496 IEndB= 44496 NGot= 2818572288 MDV= 2810141233 LenX= 2810141233 LenY= 2810132692 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45147013e+00 -8.66909647e-01 4.69900117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 8 8 8 6 6 1 1 1 1 1 1 -0.017160126 -0.038518982 -0.005580180 -0.042962213 -0.071965885 0.005285184 0.029902550 -0.064464322 -0.013402968 0.026142727 0.077952889 -0.137483935 0.031984296 0.072325630 0.147609888 -0.026803773 0.029122603 -0.002209576 0.002881651 -0.011517623 0.000888549 0.000695179 0.006441392 0.006332406 0.001424058 0.005190098 -0.006444891 -0.003615791 0.005466482 -0.000310531 -0.001173214 -0.002324072 -0.005585140 -0.001460964 -0.001898874 0.005856435 0.000145621 -0.005809335 0.005044760 0.147609888 0.042318148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.061366635070 -778.061380042529 -0.000013407459 -778.061377870572 0.000002171957 -778.061380272020 -0.000002401448 -778.061380255271 0.000000016749 -778.061380311611 -0.000000056340 -778.061380314599 -0.000000002989 -778.061380315046 -0.000000000447 -778.061380315095 -0.000000000049 -778.061380315095 0.000000000000 -778.061380315 10 7.753859243684e+02 -2.659781499088e+03 6.956629481571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9342292. IVT= 44496 IEndB= 44496 NGot= 2818572288 MDV= 2810141233 LenX= 2810141233 LenY= 2810132692 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= 4095 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 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 -88.357529 -18.836538 -18.832986 -18.820058 -18.819332 -9.982420 -9.919716 -7.946407 -5.965847 -5.965460 -5.963912 -1.048623 -0.956097 -0.950683 -0.936157 -0.719437 -0.649195 -0.580130 -0.526565 -0.487321 -0.457788 -0.441646 -0.409665 -0.392825 -0.371561 -0.354171 -0.351382 -0.313356 -0.308326 -0.297943 -0.292928 -0.278054 -0.270839 -0.165422 -0.113934 -0.046959 0.011213 0.025569 0.063879 0.085503 0.090091 0.143400 0.145495 0.169445 0.169851 0.233123 0.250947 0.259602 0.267920 0.299597 0.374859 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-0.05729 0.02703 -0.06141 -0.05035 -0.05992 -0.01001 0.02908 -0.02271 -0.06468 -0.09112 0.00361 0.00714 0.05145 -0.15406 -0.15282 0.15912 -0.02523 0.10095 -0.58176 0.12018 0.19474 0.54929 -0.76674 -0.29454 -0.76638 -0.70501 -0.64805 -0.92757 -0.21010 -0.61799 0.11195 0.19879 0.09400 0.00098 -0.43702 -0.01440 -0.06513 -0.11857 -0.00400 0.12921 -0.07578 -0.10063 -0.00379 0.00256 -0.07203 0.00383 -0.00799 -0.01836 -0.02074 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74114 1.22725 0.97829 1.00527 1.20770 0.42796 1.79618 1.79490 1.79668 0.20981 0.20950 0.20782 0.67804 0.66740 0.70857 0.47489 0.39961 0.26438 1.13272 0.85904 0.96748 0.95841 0.89564 1.06792 1.33827 0.27475 0.42700 0.51737 1.13265 0.85914 0.96945 0.96087 1.09709 0.92487 1.31898 0.43795 0.29982 0.54164 1.13293 0.85877 0.99311 1.00998 1.13753 1.19404 0.91357 0.44214 0.44690 0.31888 1.13291 0.85880 0.98987 1.01148 1.19420 1.09419 0.95906 0.47910 0.40650 0.34541 1.17446 0.81426 0.75282 0.60799 0.74773 0.84680 0.97671 0.01952 0.09724 0.19540 1.17423 0.81438 0.72797 0.68210 0.86346 0.90834 0.94431 0.13149 0.17664 0.22736 0.51141 0.24534 0.51367 0.25442 0.50458 0.27039 0.50764 0.24990 0.50801 0.25681 0.46763 0.13116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O C C H H H H H H 1.204593 -0.438596 -0.542469 -0.447844 -0.471524 -0.232936 -0.650270 0.243251 0.231915 0.225032 0.242461 0.235175 0.401212 0.00000 -1.88774529e+00 -4.80211462e-01 3.46540141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7982 -1.2206 0.8808 5.0287 -49.6907 -48.1549 -54.1226 -2.5441 0.9685 -2.4025 0.9654 2.5011 -3.4665 -2.5441 0.9685 -2.4025 -47.7126 -17.6918 6.8188 -11.5803 2.7162 4.1019 -15.5528 -7.7090 3.5152 -0.8025 -905.6181 -210.6344 -196.9907 -11.7229 18.0508 -30.6460 -10.1117 19.2985 0.4106 -204.5414 -197.1412 -71.0607 2.3335 6.3589 -13.6564 0 -778.0613803 5.388E-9 3.75E-5 0.7177367,1.859527,-2.5772637,-1.891457,0.7200331,-1.786187 C01 [X(C2H6O4S1)] -1.8877453 -0.4802115 0.3465401 @ 0.000066627 -0.000081699 -0.000109371 0.000017548 -0.000038775 -0.000044269 -0.000030212 0.000084410 0.000019637 -0.000050183 -0.000035573 0.000024033 0.000020875 0.000043337 0.000099797 -0.000037821 0.000021422 0.000015329 0.000008721 -0.000013741 -0.000014320 -0.000001790 0.000004692 0.000001909 0.000005527 0.000006968 -0.000005434 -0.000004185 0.000007851 0.000004439 -0.000000743 0.000001630 0.000000241 -0.000001809 0.000002079 0.000004142 0.000007444 -0.000002604 0.000003867 120.08399999999999 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOOO1O1CCHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s3;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000006004 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C2H6O4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.08399999999999 0 1 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOOO1O1CCHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s3;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19333.inp" -scrdir="/scratch/" chk=000006004-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006004 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 16 16 16 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000101 0.000036 0.016076 0.008142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.981910e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 410.6712516331 90 204 90 33 33 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 120.08399999999999 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOOO1O1CCHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s3;/rC:;;;;;;;;;;;;; 0.000000 1.860072 0.000000 1.815750 2.612198 0.000000 1.597945 2.890872 2.758113 0.000000 1.605784 2.825421 2.838240 2.781148 0.000000 2.833649 1.492875 4.006090 3.704446 3.225638 0.000000 4.133649 2.390237 4.902198 5.012090 4.610359 1.530873 0.000000 2.977925 2.133834 4.228076 4.066598 2.779352 1.105724 2.197352 0.000000 3.084149 2.130861 4.518592 3.480501 3.567881 1.105577 2.192694 1.811688 0.000000 4.972908 3.365748 5.915721 5.781838 5.243246 2.160526 1.105741 2.541871 2.527137 0.000000 4.437692 2.631862 5.053542 5.075056 5.232851 2.182859 1.102507 3.112276 2.536211 1.791673 0.000000 4.380284 2.649715 4.819187 5.503168 4.746476 2.184991 1.102759 2.535970 3.110742 1.791661 1.793927 0.000000 2.295943 2.319073 1.003539 3.438375 3.241525 3.726052 4.348484 4.001887 4.419464 5.402580 4.487811 4.103997 0.000000 C2H6O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 120.08399999999999 AuxInfo=1/0/N:7,6,3,4,5,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOOO1O1CCHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s3;/rC:;;;;;;;;;;;;; 3.5108478 1.2535448 1.2038669 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= 1711 NPrTT= 8420 LenC2= 1635 LenP2D= 5638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 8.05D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 88 89 89 89 89 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -777.517818348628 -777.687711415565 -0.169893066938 -776.998090739533 0.689620676033 -777.501430528076 -0.503339788543 -778.023091976173 -0.521661448097 -778.048781840269 -0.025689864096 -778.054405459800 -0.005623619531 -778.060706587728 -0.006301127928 -778.061187001650 -0.000480413921 -778.061322266935 -0.000135265286 -778.061326165220 -0.000003898285 -778.061384606388 -0.000058441169 -778.061383174659 0.000001431730 -778.061384777969 -0.000001603311 -778.061384761932 0.000000016037 -778.061384781566 -0.000000019634 -778.061384789216 -0.000000007650 -778.061384789758 -0.000000000542 -778.061384789876 -0.000000000118 -778.061384789888 -0.000000000011 -778.061384790 20 7.753859455190e+02 -2.659781555216e+03 6.956629732741e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9342080. IVT= 44284 IEndB= 44284 NGot= 2818572288 MDV= 2810141445 LenX= 2810141445 LenY= 2810132904 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9314690. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.48D-15 2.38D-09 XBig12= 1.92D+02 9.83D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.48D-15 2.38D-09 XBig12= 1.83D+02 3.07D+00. 39 vectors produced by pass 2 Test12= 4.48D-15 2.38D-09 XBig12= 1.11D+00 2.27D-01. 39 vectors produced by pass 3 Test12= 4.48D-15 2.38D-09 XBig12= 6.92D-04 5.85D-03. 28 vectors produced by pass 4 Test12= 4.48D-15 2.38D-09 XBig12= 6.54D-08 3.85D-05. 4 vectors produced by pass 5 Test12= 4.48D-15 2.38D-09 XBig12= 3.99D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 4.48D-15 2.38D-09 XBig12= 7.94D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 191 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.649 -0.720 58.554 2.606 -0.472 54.659 158.341 -13.693 141.811 13.988 6.813 151.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT137.700S 2017-04-14T14:16:01.000+02:00 -88.35753 -18.83654 -18.83299 -18.82006 -18.81933 -9.98242 -9.91971 -7.94641 -5.96585 -5.96546 -5.96391 -1.04862 -0.95610 -0.95068 -0.93616 -0.71943 -0.64920 -0.58013 -0.52657 -0.48732 -0.45779 -0.44164 -0.40966 -0.39282 -0.37156 -0.35417 -0.35138 -0.31336 -0.30833 -0.29794 -0.29293 -0.27806 -0.27084 -0.16542 -0.11394 -0.04697 0.01121 0.02557 0.06388 0.08550 0.09009 0.14341 0.14550 0.16945 0.16985 0.23313 0.25094 0.25960 0.26791 0.29960 0.37486 0.42148 0.44024 0.47194 0.53011 0.55115 0.58637 0.60246 0.60881 0.63705 0.69535 0.71863 0.72616 0.73624 0.79253 0.82286 0.83677 0.87404 0.92075 0.93101 0.99307 1.04687 1.05866 1.07718 1.21241 1.29420 1.34830 1.40791 1.68385 4.97624 4.97720 5.01518 7.06259 22.45147 22.58654 41.33237 41.35728 41.37194 41.46885 191.25780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O C C H H H H H H 1.204466 -0.438578 -0.542465 -0.447800 -0.471491 -0.232868 -0.650217 0.243226 0.231892 0.225018 0.242444 0.235156 0.401215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O O O O C C 1.204466 -0.438578 -0.141250 -0.447800 -0.471491 0.242251 0.052401 0.00000 -1.92401153e+00 3.73621995e-01 -2.69262479e-01 8.26490430e+01 -7.19789000e-01 5.85541310e+01 2.60636470e+00 -4.71787370e-01 5.46587370e+01 -12.8400 -6.0974 -0.0032 -0.0024 -0.0021 6.6364 44.1236 50.8186 102.3174 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 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 43.9669 50.6973 102.3050 147.9702 220.6046 243.2045 243.9589 288.3711 326.8502 352.1023 404.8139 559.0486 574.9442 821.1636 824.1649 869.0156 994.7816 1002.9163 1095.1245 1111.7420 1137.1793 1246.0018 1347.6129 1390.5109 1454.1905 1477.2016 1489.1423 2996.4851 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