Gaussian 09 GINC-KIMIK2034 CBGUSER 000290119 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.18099999999993 0 1 AuxInfo=1/0/N:10,9,8,6,5,7,3,4,2,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:13SSO1O1N2N2NC3C3CHHH/rB:;;;;s5;s3s4;s1s2s5;s1s6s7;s2;s10;s10;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15733.inp" -scrdir="/scratch/" chk=000290119.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290119 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 16 16 14 14 14 12 12 12 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 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 R13 1 1 2 2 3 4 5 5 6 7 10 10 10 8 9 8 10 7 7 6 8 9 9 11 12 13 1.7418 1.751 1.7131 1.7946 1.2068 1.2236 1.324 1.3569 1.34 1.4602 1.1012 1.1011 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 5 3 3 4 1 1 2 1 1 6 2 2 2 11 11 12 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 10 8 9 4 9 9 2 5 5 6 7 7 11 12 13 12 13 13 87.3053 104.252 114.3765 113.1581 126.7763 120.0767 113.147 123.6435 112.0358 124.3207 113.1243 117.9639 128.9118 112.3206 112.3181 108.2304 106.8065 108.52 108.5273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 10 10 8 8 8 8 6 6 5 5 3 3 4 4 1 1 1 1 2 2 2 2 2 5 5 5 6 6 7 7 7 7 8 8 9 9 8 8 10 10 10 6 8 8 9 9 9 9 9 9 2 5 6 7 1 5 11 12 13 9 1 2 1 7 1 6 1 6 179.9956 -0.0013 0.0025 -179.9985 179.9887 -0.0148 60.1178 -60.3065 179.9019 0.0022 -0.0002 -179.9971 -0.0032 179.9979 179.9971 -0.004 -0.0005 179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2775 NPrTT= 13747 LenC2= 2485 LenP2D= 8348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.05D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00896 0.01335 0.01520 0.01569 0.01687 0.02261 0.09808 0.10110 0.10529 0.12952 0.15985 0.16000 0.18860 0.21089 0.24230 0.25000 0.25092 0.25313 0.25688 0.27781 0.28690 0.32532 0.33420 0.33557 0.33791 0.34493 0.36081 0.45748 0.53037 0.55725 0.81800 0.98050 RFO step: Lambda=-7.61441883D-07. 1 2 0.00052039 0.00000045 0.00000035 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.45328 3.45176 3.36366 3.57507 2.42306 2.45219 2.63329 2.55485 2.50534 2.76662 2.07498 2.07496 2.07902 1.45149 1.73588 1.96496 1.96755 2.19706 2.06962 2.01651 2.11022 2.01092 2.16205 2.02987 2.08683 2.16649 1.90784 1.90760 1.82908 1.92666 1.94485 1.94495 -3.14133 0.00057 -0.00045 -3.14091 3.14020 -0.00174 1.06028 -1.05017 -3.13654 0.00023 -0.00059 3.14133 0.00024 3.14064 -3.14135 0.00147 -0.00005 -3.14042 0.00020 -0.00016 -0.00005 -0.00008 -0.00014 -0.00017 0.00009 0.00009 0.00009 0.00028 0.00002 0.00002 -0.00002 -0.00006 -0.00010 0.00003 -0.00015 0.00014 -0.00007 -0.00007 -0.00005 -0.00002 0.00006 0.00021 0.00005 -0.00025 0.00004 0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00020 0.00014 0.00006 -0.00016 0.00003 0.00004 -0.00023 0.00020 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00007 -0.00001 0.00003 0.00008 -0.00001 -0.00007 0.00014 0.00002 -0.00016 -0.00001 0.00006 -0.00005 0.00009 0.00010 -0.00003 -0.00005 -0.00005 -0.00005 0.00011 -0.00004 0.00001 0.00000 -0.00009 0.00008 0.00002 -0.00004 -0.00001 -0.00005 0.00006 -0.00009 0.00002 0.00003 -0.00010 -0.00011 0.00011 0.00010 0.00092 -0.00081 -0.00020 -0.00014 -0.00019 -0.00024 0.00046 -0.00008 0.00025 0.00083 0.00002 0.00002 -0.00002 -0.00012 -0.00012 0.00008 -0.00041 0.00037 -0.00024 -0.00014 -0.00032 -0.00013 0.00045 0.00058 0.00023 -0.00081 0.00015 0.00016 0.00005 -0.00009 -0.00011 -0.00013 0.00092 -0.00105 0.00074 0.00032 -0.00121 0.00094 -0.00007 -0.00015 -0.00010 -0.00056 0.00116 -0.00087 -0.00028 0.00016 0.00014 -0.00032 0.00038 -0.00007 0.00072 -0.00067 -0.00014 -0.00030 -0.00016 -0.00021 0.00023 0.00012 0.00022 0.00085 0.00003 0.00003 -0.00003 -0.00015 -0.00019 0.00007 -0.00038 0.00045 -0.00025 -0.00020 -0.00017 -0.00011 0.00028 0.00056 0.00029 -0.00086 0.00025 0.00026 0.00002 -0.00014 -0.00017 -0.00019 0.00103 -0.00109 0.00075 0.00032 -0.00130 0.00101 -0.00005 -0.00018 -0.00011 -0.00061 0.00123 -0.00097 -0.00026 0.00019 0.00003 -0.00043 0.00049 0.00003 3.45400 3.45110 3.36352 3.57477 2.42290 2.45198 2.63352 2.55498 2.50555 2.76748 2.07501 2.07499 2.07899 1.45134 1.73569 1.96503 1.96717 2.19751 2.06937 2.01631 2.11005 2.01081 2.16233 2.03043 2.08712 2.16564 1.90808 1.90786 1.82910 1.92652 1.94468 1.94476 -3.14031 -0.00052 0.00030 -3.14059 3.13890 -0.00073 1.06024 -1.05035 -3.13664 -0.00039 0.00063 3.14036 -0.00002 3.14083 -3.14132 0.00104 0.00044 -3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000283 0.000093 0.002157 0.000520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.451699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 5 5 6 7 10 10 10 8 9 8 10 7 7 6 8 9 9 11 12 13 1.8274 1.8266 1.78 1.8918 1.2822 1.2976 1.3935 1.352 1.3258 1.464 1.098 1.098 1.1002 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 8 8 6 5 3 3 4 1 1 2 1 1 6 2 2 2 11 11 12 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 10 8 9 4 9 9 2 5 5 6 7 7 11 12 13 12 13 13 83.1642 99.4585 112.5838 112.7323 125.8822 118.5802 115.5375 120.9067 115.217 123.8763 116.3027 119.5664 124.1309 109.3111 109.2972 104.7986 110.3895 111.4317 111.4374 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-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 9 9 8 8 10 10 8 8 8 8 6 6 5 5 3 3 4 1 1 1 1 2 2 2 2 2 5 5 5 6 6 7 7 7 8 8 9 9 8 8 10 10 10 6 8 8 9 9 9 9 9 2 5 6 7 1 5 11 12 13 9 1 2 1 7 1 6 1 -179.9852 0.0329 -0.0258 -179.9608 179.92 -0.0998 60.7497 -60.1703 -179.7102 0.013 -0.0339 179.9848 0.0136 179.9454 -179.9863 0.084 -0.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.18099999999993 AuxInfo=1/0/N:10,9,8,6,5,7,3,4,2,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:13SSO1O1N2N2NC3C3CHHH/rB:;;;;s5;s3s4;s1s2s5;s1s6s7;s2;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 3.045506 0.000000 3.878344 6.412659 0.000000 2.794176 5.810804 2.172891 0.000000 2.578513 2.719785 4.196498 4.441869 0.000000 2.589336 3.886073 2.906641 3.527517 1.324029 0.000000 2.756057 5.504591 1.206771 1.223574 3.640830 2.527004 0.000000 1.741837 1.713109 4.703379 4.286055 1.356914 2.253285 3.836504 0.000000 1.751003 4.109379 2.313981 2.243610 2.223561 1.340026 1.460155 2.411064 0.000000 4.461675 1.794596 7.160745 7.042951 2.984803 4.308263 6.475654 2.769303 5.015514 0.000000 4.698434 2.436010 7.028403 7.110631 2.916486 4.169654 6.446144 3.008329 5.012580 1.101156 0.000000 4.699657 2.435942 7.030981 7.112415 2.919299 4.172461 6.448361 3.009879 5.014801 1.101108 1.768090 0.000000 5.333280 2.379737 8.235033 8.007802 4.076238 5.400264 7.509248 3.724076 6.052098 1.099232 1.786003 1.786045 0.000000 3.2066160 0.5343611 0.4593446 -14.08617 -14.07268 -10.02730 -10.02366 -9.95397 -7.78351 -7.75684 -5.80454 -5.80016 -5.79515 -5.78023 -5.77301 -5.76655 -1.20203 -1.03347 -1.03049 -0.84201 -0.82598 -0.77127 -0.70981 -0.66025 -0.59005 -0.54370 -0.53281 -0.51145 -0.46858 -0.45716 -0.44730 -0.41989 -0.41478 -0.40328 -0.34514 -0.33151 -0.31357 -0.31235 -0.29457 -0.28178 -0.26754 -0.24288 -0.24281 -0.15191 -0.08381 -0.03974 -0.03595 -0.03332 -0.00404 0.04711 0.10087 0.10792 0.13373 0.13907 0.15392 0.16069 0.21577 0.21939 0.22532 0.24898 0.27595 0.28289 0.29243 0.29421 0.32711 0.34355 0.36331 0.40807 0.44216 0.44646 0.45060 0.47118 0.49328 0.49508 0.51254 0.53201 0.53651 0.54433 0.56337 0.56497 0.57463 0.60922 0.63998 0.66811 0.67937 0.70754 0.71913 0.74734 0.77467 0.80800 0.85690 0.87053 0.90500 0.93309 1.02141 1.04901 1.13390 1.22760 1.26617 1.43323 1.55722 1.76660 5.02797 5.04655 5.06528 5.09211 5.13284 5.17096 7.28509 7.46594 22.36078 22.39248 22.51580 31.27759 31.36604 31.51119 41.44683 41.56489 191.53196 191.74537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.17978 -88.15284 -18.82254 -18.81734 -14.25319 -14.08617 -14.07268 -10.02730 -10.02366 -9.95397 -7.78351 -7.75684 -5.80454 -5.80016 -5.79515 -5.78023 -5.77301 -5.76655 -1.20203 -1.03347 -1.03049 -0.84201 -0.82598 -0.77127 -0.70981 -0.66025 -0.59005 -0.54370 -0.53281 -0.51145 -0.46858 -0.45716 -0.44730 -0.41989 -0.41478 -0.40328 -0.34514 -0.33151 -0.31357 -0.31235 -0.29457 -0.28178 -0.26754 -0.24288 -0.24281 -0.15191 -0.08381 -0.03974 -0.03595 -0.03332 -0.00404 0.04711 0.10087 0.10792 0.13373 0.13907 0.15392 0.16069 0.21577 0.21939 0.22532 0.24898 0.27595 0.28289 0.29243 0.29421 0.32711 0.34355 0.36331 0.40807 0.44216 0.44646 0.45060 0.47118 0.49328 0.49508 0.51254 0.53201 0.53651 0.54433 0.56337 0.56497 0.57463 0.60922 0.63998 0.66811 0.67937 0.70754 0.71913 0.74734 0.77467 0.80800 0.85690 0.87053 0.90500 0.93309 1.02141 1.04901 1.13390 1.22760 1.26617 1.43323 1.55722 1.76660 5.02797 5.04655 5.06528 5.09211 5.13284 5.17096 7.28509 7.46594 22.36078 22.39248 22.51580 31.27759 31.36604 31.51119 41.44683 41.56489 191.53196 191.74537 0.39616 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11460 -0.00008 0.00010 0.00215 0.00000 0.00000 0.00000 0.00000 0.00060 -0.00099 0.00615 0.00911 0.01964 -0.01369 -0.00994 0.00654 0.00931 -0.00009 0.00000 0.00040 0.00333 0.00501 0.00000 0.01531 0.00000 0.00507 0.00246 0.00000 -0.00194 0.00000 0.00000 -0.00089 0.00273 -0.00112 -0.00012 0.00000 0.00000 -0.00001 -0.00415 -0.00953 -0.00636 -0.00752 -0.00196 0.01137 0.00001 -0.00027 -0.00150 -0.00177 0.00000 -0.00109 0.00073 -0.00001 0.00151 -0.00650 -0.00069 0.00002 0.00576 0.00703 -0.00205 -0.00802 0.00227 -0.00182 0.00000 -0.00130 -0.00487 -0.00002 0.00004 -0.00528 -0.00348 0.00000 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|13 H 1S|2S 0.74110 1.22725 0.97880 1.00593 1.11395 0.82590 1.79157 1.79898 1.80514 0.21091 0.20910 0.20902 0.62390 0.72793 0.79425 0.23747 0.45811 0.76822 0.74102 1.22738 0.97720 1.00772 1.09489 0.78939 1.78933 1.79876 1.80937 0.21164 0.20997 0.20875 0.59398 0.71671 0.84503 0.20195 0.51097 0.84848 1.13263 0.85886 0.98886 0.90654 1.21589 1.07915 1.04538 0.32420 0.24214 0.33572 1.13262 0.85891 0.98383 0.91124 1.33657 0.95355 1.05462 0.41037 0.18503 0.35719 1.15990 0.83012 0.90097 0.77371 0.94929 1.02547 0.90815 0.03374 0.13423 0.28053 1.15994 0.83007 0.91247 0.74348 0.88681 1.12904 0.85179 -0.01759 0.21369 0.24019 1.15946 0.83060 0.90129 0.52545 1.01073 0.98032 1.00767 0.15946 0.01615 0.27378 1.17444 0.81401 0.79548 0.60513 0.92482 0.86173 0.83329 0.06961 0.13695 0.29631 1.17437 0.81408 0.78661 0.44361 0.83764 0.84043 0.91346 -0.00754 0.18706 0.26710 1.17417 0.81436 0.72756 0.82216 0.90212 0.86296 0.97873 0.18629 0.12580 0.26282 0.50196 0.20040 0.50201 0.20043 0.50298 0.23239 5.9419 -1.2820 -0.2542 6.0839 -67.2091 -79.2067 -69.6955 2.4822 -0.8390 0.9310 4.8280 -7.1696 2.3416 2.4822 -0.8390 0.9310 38.2059 39.0549 15.1772 -17.8670 28.7372 -4.9006 -30.3426 17.5760 6.3252 -2.3155 -2147.2218 -474.1006 -93.3462 88.9199 50.0311 43.2165 16.1433 73.0755 12.1633 -506.3599 -400.0827 -92.4366 6.1059 28.3870 20.4887 0 0 0 0 0 0 0 0 0 0 0 0 0 174.18099999999993 AuxInfo=1/0/N:10,9,8,6,5,7,3,4,2,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:13SSO1O1N2N2NC3C3CHHH/rB:;;;;s5;s3s4;s1s2s5;s1s6s7;s2;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 3.138337 0.000000 4.030213 6.517480 0.000000 2.954450 6.037802 2.297485 0.000000 2.696736 2.771078 4.198317 4.588664 0.000000 2.690766 3.991532 2.821449 3.578147 1.393479 0.000000 2.849369 5.606304 1.282227 1.297641 3.667211 2.465592 0.000000 1.827398 1.779974 4.738806 4.445825 1.351970 2.283988 3.869154 0.000000 1.826594 4.187249 2.362961 2.337793 2.264338 1.325767 1.464034 2.425126 0.000000 4.579352 1.891844 7.134400 7.219864 2.940064 4.331917 6.498063 2.802525 5.037808 0.000000 4.748363 2.481667 6.923766 7.200240 2.828552 4.142784 6.391605 2.977941 4.969561 1.098033 0.000000 4.742644 2.481469 6.915003 7.192984 2.820991 4.134355 6.383546 2.972347 4.961571 1.098022 1.803174 0.000000 5.433319 2.419234 8.215074 8.191072 4.029664 5.423032 7.535614 3.745299 6.071690 1.100170 1.816275 1.816328 0.000000 2.8698754 0.5189062 0.4407047 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= 117 117 117 117 117 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 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= 2775 NPrTT= 13747 LenC2= 2474 LenP2D= 8264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.72D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 116 117 117 117 117 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1225.78282164349 -1225.83363147094 -0.050809827454 -1225.71188385253 0.121747618414 -1225.38561766749 0.326266185039 -1225.38557955102 0.000038116465 -1225.39373138441 -0.008151833385 -1225.00533436992 0.388397014484 -1221.92025849700 3.085075872923 -1225.69384607263 -3.773587575636 -1225.74116401346 -0.047317940827 -1226.04082694297 -0.299662929504 -1226.06149936508 -0.020672422109 -1226.08771439037 -0.026215025293 -1226.08914133380 -0.001426943431 -1226.08946673934 -0.000325405541 -1226.08948727260 -0.000020533259 -1226.08949002606 -0.000002753458 -1226.08949032117 -0.000000295111 -1226.08949042372 -0.000000102547 -1226.08949045507 -0.000000031353 -1226.08949045635 -0.000000001284 -1226.08949045662 -0.000000000272 -1226.08949045661 0.000000000010 -1226.08949045662 -0.000000000009 -1226.08949046 24 1.223412415471e+03 -4.272805059327e+03 1.135936199467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29160464. IVT= 64692 IEndB= 64692 NGot= 939524096 MDV= 911308149 LenX= 911308149 LenY= 911292824 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33772202e+00 -5.04375841e-01 -1.00022996e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 8 8 7 7 7 6 6 6 1 1 1 -0.006601409 -0.056412732 0.006372752 0.016005619 -0.042251886 0.003408547 -0.056881053 0.087814328 -0.005507645 -0.034835941 -0.094710177 0.012228901 0.046946211 0.010733272 -0.004194328 -0.050580932 0.009658309 0.002305681 0.074450141 0.007284864 -0.005640348 -0.010770556 0.027091139 -0.002114471 0.011980850 0.024025129 -0.003359596 0.014076796 0.036121796 -0.004719589 -0.001543329 -0.002033150 0.001374406 -0.001676637 -0.002241237 -0.000728309 -0.000569759 -0.005079655 0.000574000 0.094710177 0.032187837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.11804962612 -1226.11807086264 -0.000021236524 -1226.11806193769 0.000008924958 -1226.11807046163 -0.000008523944 -1226.11807246500 -0.000002003369 -1226.11807437404 -0.000001909036 -1226.11807439483 -0.000000020797 -1226.11807440119 -0.000000006357 -1226.11807440159 -0.000000000397 -1226.11807440163 -0.000000000038 -1226.11807440164 -0.000000000015 -1226.11807440164 0.000000000006 -1226.11807440 12 1.222373880655e+03 -4.234532344028e+03 1.117636732597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29160464. IVT= 64692 IEndB= 64692 NGot= 939524096 MDV= 911308149 LenX= 911308149 LenY= 911292824 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= 7503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.183068 -88.155682 -18.826118 -18.823667 -14.241036 -14.093836 -14.082476 -10.042632 -10.034727 -9.959178 -7.783288 -7.756563 -5.804709 -5.801335 -5.794584 -5.780005 -5.773887 -5.766338 -1.136313 -1.007227 -0.981051 -0.835131 -0.804558 -0.757036 -0.709640 -0.653173 -0.582249 -0.534193 -0.501895 -0.498992 -0.463760 -0.446926 -0.434270 -0.424313 -0.412903 -0.395052 -0.349287 -0.327723 -0.311004 -0.306078 -0.287784 -0.281708 -0.263741 -0.257971 -0.248388 -0.168614 -0.096645 -0.072398 -0.054636 -0.050755 -0.037075 0.013069 0.064777 0.091132 0.115053 0.134121 0.138300 0.145931 0.203336 0.210635 0.215549 0.240488 0.248923 0.255986 0.280720 0.295358 0.311506 0.333440 0.363342 0.404616 0.434144 0.445275 0.456771 0.473862 0.486549 0.494602 0.502158 0.517566 0.537466 0.543893 0.556535 0.560000 0.565606 0.601503 0.627799 0.663746 0.678565 0.704885 0.714834 0.748407 0.782301 0.808568 0.834212 0.866936 0.884308 0.938141 1.037810 1.051330 1.131944 1.234185 1.276058 1.430752 1.532338 1.704016 5.026651 5.038502 5.061486 5.079098 5.097683 5.153508 7.274434 7.425848 22.337758 22.375113 22.508221 31.285501 31.377314 31.473612 41.424401 41.520334 191.514424 191.690719 121.095978 121.096105 29.116633 29.117013 22.047132 22.046526 22.047164 15.953436 15.954356 15.956045 18.393805 18.392896 17.457040 17.460807 17.472304 17.452672 17.462103 17.472937 2.491917 1.954999 2.808579 2.063865 2.209520 2.147741 2.359652 1.724798 2.128202 2.347474 2.176340 1.662153 2.530245 1.564937 1.297770 2.161639 1.146589 1.428501 1.910240 1.550021 1.990735 1.858054 2.470415 2.359808 2.428530 2.452137 1.967128 2.518278 2.236617 2.311347 2.277093 2.293712 2.626349 3.073516 3.101085 1.284805 2.579998 0.932898 2.114198 1.506730 2.233657 2.527159 1.301120 1.937871 1.409639 1.877304 2.508948 1.468595 2.060859 2.346647 2.389900 2.516766 2.394279 3.121117 2.206316 2.624000 2.431210 2.365328 2.307671 2.410557 2.286457 2.185640 2.340633 2.136902 2.420098 2.372914 2.458467 2.586655 2.441081 2.422171 2.317059 2.525367 2.432556 2.481532 2.531652 2.966176 2.781373 2.853852 2.526761 2.641705 2.752268 3.920344 3.894287 4.046554 4.897247 5.342086 13.833082 13.885438 13.835279 13.884624 13.884967 13.867958 29.722892 29.807799 57.399917 57.405511 57.392694 80.068371 80.092899 80.043450 105.851313 105.839250 495.135192 495.327596 1.222373880655D+03 PT446.500S 2018-04-12T16:39:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O N N N C C C H H H 0.472466 0.417472 -0.129370 -0.183922 0.003897 0.050102 0.135096 -0.511772 -0.256824 -0.856970 0.297634 0.297561 0.264631 0.00000 -14.09384 -14.08248 -10.04263 -10.03473 -9.95918 -7.78329 -7.75656 -5.80471 -5.80134 -5.79458 -5.78000 -5.77389 -5.76634 -1.13631 -1.00723 -0.98105 -0.83513 -0.80456 -0.75704 -0.70964 -0.65317 -0.58225 -0.53419 -0.50190 -0.49899 -0.46376 -0.44693 -0.43427 -0.42431 -0.41290 -0.39505 -0.34929 -0.32772 -0.31100 -0.30608 -0.28778 -0.28171 -0.26374 -0.25797 -0.24839 -0.16861 -0.09665 -0.07240 -0.05464 -0.05075 -0.03707 0.01307 0.06478 0.09113 0.11505 0.13412 0.13830 0.14593 0.20334 0.21063 0.21555 0.24049 0.24892 0.25599 0.28072 0.29536 0.31151 0.33344 0.36334 0.40462 0.43414 0.44528 0.45677 0.47386 0.48655 0.49460 0.50216 0.51757 0.53747 0.54389 0.55654 0.56000 0.56561 0.60150 0.62780 0.66375 0.67856 0.70488 0.71483 0.74841 0.78230 0.80857 0.83421 0.86694 0.88431 0.93814 1.03781 1.05133 1.13194 1.23418 1.27606 1.43075 1.53234 1.70402 5.02665 5.03850 5.06149 5.07910 5.09768 5.15351 7.27443 7.42585 22.33776 22.37511 22.50822 31.28550 31.37731 31.47361 41.42440 41.52033 191.51442 191.69072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.18307 -88.15568 -18.82612 -18.82367 -14.24104 -14.09384 -14.08248 -10.04263 -10.03473 -9.95918 -7.78329 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0.00066 -0.35558 -1.01291 -0.00887 0.42620 -0.71638 -0.24484 -0.80971 0.05471 -0.46322 0.00030 0.16235 0.09966 -0.00020 -0.53601 -0.35027 0.26444 -0.00568 0.00181 -0.53510 0.00138 -0.53163 0.04097 0.00157 0.33695 0.75757 0.00152 -0.60664 -0.23285 -0.24498 0.10751 0.32384 -1.29517 0.50792 -0.00625 1.84952 -1.95531 -0.45517 -0.31286 -0.61613 -0.15716 -0.02968 0.00029 -0.00097 -0.00023 0.03144 -0.03203 -0.00170 -0.04455 0.12313 -0.03368 -0.00943 -0.12339 -0.01440 0.00778 -0.06015 -0.00735 -0.00148 -0.00933 0.02596 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|13 H 1S|2S 0.74116 1.22717 0.97986 1.00552 1.11862 0.84210 1.79040 1.79615 1.80615 0.21151 0.21007 0.20922 0.60217 0.68349 0.80156 0.28551 0.46683 0.80693 0.74109 1.22729 0.97845 1.00710 1.09968 0.82994 1.78821 1.79679 1.80948 0.21216 0.21069 0.20911 0.57332 0.68443 0.84073 0.25369 0.52778 0.87541 1.13281 0.85874 0.99918 0.93214 1.24008 0.99601 1.03416 0.36979 0.23637 0.35251 1.13280 0.85878 0.99494 0.93345 1.29796 0.93511 1.03998 0.41488 0.22082 0.36948 1.16005 0.83000 0.90982 0.80266 0.90954 1.01317 0.90756 0.05360 0.13095 0.29052 1.16006 0.82996 0.91998 0.76108 0.86785 1.11031 0.84827 0.01323 0.20130 0.24799 1.15964 0.83054 0.89459 0.62071 0.98345 0.95324 0.98326 0.14918 0.01784 0.29599 1.17465 0.81398 0.79236 0.62362 0.88570 0.84090 0.80024 0.09670 0.11536 0.29068 1.17449 0.81408 0.78662 0.44992 0.82278 0.83679 0.88248 -0.03713 0.17283 0.25112 1.17430 0.81431 0.73126 0.82452 0.89952 0.81111 0.97606 0.19513 0.12600 0.25374 0.50343 0.19929 0.50338 0.19919 0.50435 0.24019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O N N N C C C H H H 0.415590 0.334665 -0.151788 -0.198185 -0.007856 0.039966 0.111560 -0.434187 -0.153984 -0.805934 0.297280 0.297421 0.255453 0.00000 2.42230997e+00 -5.24290766e-01 -1.03140460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1569 -1.3326 -0.2622 6.3049 -68.5412 -78.2052 -70.4426 2.7193 -0.8519 0.7364 3.8551 -5.8088 1.9537 2.7193 -0.8519 0.7364 37.3827 44.8762 14.4581 -18.4364 31.0338 -5.1471 -31.2348 20.6157 6.2956 -2.3272 -2236.6365 -517.2989 -95.0894 97.1348 51.3966 56.9664 16.6696 74.0125 13.5205 -525.0080 -414.8469 -101.5777 6.6487 28.4503 25.4358 0 -1226.1180744 2.01E-9 1.802E-4 2.8661939,-4.3187356,1.4525417,2.0217499,-0.6334037,0.5474828 C01 [X(C3H3N3O2S2)] 2.42231 -0.5242908 -0.1031405 @ -0.000281055 -0.000046564 -0.000008640 0.000009076 -0.000006821 -0.000020202 0.000149673 -0.000067027 0.000013005 0.000149516 0.000130986 -0.000009731 0.000013891 -0.000006186 -0.000044093 -0.000236827 0.000291180 -0.000006706 -0.000588756 0.000051105 -0.000022928 0.000271452 0.000116051 0.000055635 0.000587635 -0.000401978 0.000022691 -0.000104089 -0.000115099 0.000021818 0.000020037 0.000025554 0.000004834 0.000023510 0.000026657 -0.000008073 -0.000014063 0.000002142 0.000002388 174.18099999999993 AuxInfo=1/0/N:10,9,8,6,5,7,3,4,2,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:13SSO1O1N2N2NC3C3CHHH/rB:;;;;s5;s3s4;s1s2s5;s1s6s7;s2;s10;s10;s10;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000290119 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H3N3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.18099999999993 0 1 AuxInfo=1/0/N:10,9,8,6,5,7,3,4,2,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:13SSO1O1N2N2NC3C3CHHH/rB:;;;;s5;s3s4;s1s2s5;s1s6s7;s2;s10;s10;s10;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16179.inp" -scrdir="/scratch/" chk=000290119-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 000290119 1 2 3 4 5 6 7 8 9 10 11 12 13 32 32 16 16 14 14 14 12 12 12 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 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| 0.000627 0.000182 0.009286 0.002755 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.624721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.4036267466 122 276 122 45 45 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 0 174.18099999999993 AuxInfo=1/0/N:10,9,8,6,5,7,3,4,2,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:13SSO1O1N2N2NC3C3CHHH/rB:;;;;s5;s3s4;s1s2s5;s1s6s7;s2;s10;s10;s10;/rC:;;;;;;;;;;;;; 0.000000 3.138336 0.000000 4.030213 6.517480 0.000000 2.954450 6.037802 2.297486 0.000000 2.696736 2.771079 4.198316 4.588664 0.000000 2.690767 3.991532 2.821449 3.578148 1.393478 0.000000 2.849369 5.606304 1.282227 1.297641 3.667211 2.465593 0.000000 1.827398 1.779974 4.738806 4.445825 1.351971 2.283989 3.869154 0.000000 1.826594 4.187249 2.362961 2.337793 2.264338 1.325767 1.464034 2.425126 0.000000 4.579352 1.891845 7.134400 7.219864 2.940064 4.331917 6.498063 2.802525 5.037808 0.000000 4.748363 2.481667 6.923767 7.200240 2.828552 4.142784 6.391605 2.977941 4.969560 1.098032 0.000000 4.742643 2.481468 6.915003 7.192984 2.820991 4.134355 6.383546 2.972347 4.961571 1.098022 1.803173 0.000000 5.433319 2.419234 8.215074 8.191072 4.029664 5.423032 7.535614 3.745299 6.071690 1.100170 1.816274 1.816328 0.000000 C3H3N3O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 174.18099999999993 AuxInfo=1/0/N:10,9,8,6,5,7,3,4,2,1/E:(7,8)/CRV:2.3,3.3,4.2,5.2,7.1,8.1/rA:13SSO1O1N2N2NC3C3CHHH/rB:;;;;s5;s3s4;s1s2s5;s1s6s7;s2;s10;s10;s10;/rC:;;;;;;;;;;;;; 2.8698745 0.5189063 0.4407046 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= 2775 NPrTT= 13747 LenC2= 2474 LenP2D= 8264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.72D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 117 117 117 117 117 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1225.78208834837 -1225.77514426391 0.006944084460 -1225.38088492223 0.394259341680 -1225.05879537926 0.322089542967 -1226.07121276271 -1.012417383449 -1226.01767712755 0.053535635165 -1226.01080387241 0.006873255139 -1226.11105395427 -0.100250081859 -1226.11694394575 -0.005889991479 -1226.11798872981 -0.001044784067 -1226.11805386647 -0.000065136661 -1226.11805647547 -0.000002608999 -1226.11805775484 -0.000001279369 -1226.11807096383 -0.000013208989 -1226.11806948630 0.000001477529 -1226.11807111533 -0.000001629033 -1226.11807109598 0.000000019358 -1226.11807111972 -0.000000023743 -1226.11807112053 -0.000000000814 -1226.11807112076 -0.000000000225 -1226.11807112082 -0.000000000056 -1226.11807112081 0.000000000008 -1226.11807112 22 1.222373839763e+03 -4.234532146238e+03 1.117636608608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29160660. IVT= 64888 IEndB= 64888 NGot= 939524096 MDV= 911307953 LenX= 911307953 LenY= 911292628 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= 7503 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29132545. 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= 7503 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= 8.25D-15 2.38D-09 XBig12= 8.08D+02 2.44D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.25D-15 2.38D-09 XBig12= 6.91D+02 8.08D+00. 39 vectors produced by pass 2 Test12= 8.25D-15 2.38D-09 XBig12= 2.71D+00 3.75D-01. 39 vectors produced by pass 3 Test12= 8.25D-15 2.38D-09 XBig12= 6.78D-03 1.26D-02. 37 vectors produced by pass 4 Test12= 8.25D-15 2.38D-09 XBig12= 5.32D-06 3.32D-04. 14 vectors produced by pass 5 Test12= 8.25D-15 2.38D-09 XBig12= 7.60D-10 5.27D-06. 2 vectors produced by pass 6 Test12= 8.25D-15 2.38D-09 XBig12= 2.44D-13 8.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 209 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.017 0.929 98.124 0.011 0.003 38.876 409.508 0.065 322.873 0.071 0.019 57.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT269.700S 2018-04-12T16:40:49.000+02:00 -88.18307 -88.15568 -18.82612 -18.82367 -14.24104 -14.09384 -14.08247 -10.04264 -10.03473 -9.95918 -7.78329 -7.75656 -5.80471 -5.80134 -5.79459 -5.78000 -5.77389 -5.76634 -1.13631 -1.00723 -0.98105 -0.83513 -0.80456 -0.75704 -0.70964 -0.65317 -0.58225 -0.53419 -0.50190 -0.49899 -0.46376 -0.44693 -0.43427 -0.42432 -0.41290 -0.39505 -0.34929 -0.32772 -0.31100 -0.30608 -0.28778 -0.28171 -0.26374 -0.25797 -0.24839 -0.16861 -0.09665 -0.07239 -0.05464 -0.05076 -0.03707 0.01307 0.06478 0.09113 0.11505 0.13413 0.13830 0.14593 0.20335 0.21064 0.21555 0.24049 0.24884 0.25600 0.28072 0.29538 0.31152 0.33343 0.36330 0.40462 0.43414 0.44527 0.45677 0.47386 0.48657 0.49459 0.50216 0.51757 0.53747 0.54389 0.55650 0.56000 0.56559 0.60149 0.62781 0.66374 0.67857 0.70489 0.71482 0.74842 0.78227 0.80856 0.83422 0.86692 0.88433 0.93815 1.03781 1.05133 1.13194 1.23418 1.27608 1.43076 1.53236 1.70404 5.02666 5.03852 5.06150 5.07911 5.09768 5.15351 7.27443 7.42584 22.33775 22.37511 22.50821 31.28550 31.37732 31.47361 41.42440 41.52033 191.51442 191.69072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S O O N N N C C C H H H 0.415711 0.334580 -0.151792 -0.198199 -0.007851 0.039988 0.111568 -0.434220 -0.154047 -0.805869 0.297266 0.297412 0.255452 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S O O N N N C C C 0.415711 0.334580 -0.151792 -0.198199 -0.007851 0.039988 0.111568 -0.434220 -0.154047 0.044261 0.00000 2.44113204e+00 -4.40120371e-01 -1.26527034e-03 1.82017162e+02 9.28570141e-01 9.81239984e+01 1.06929248e-02 3.19793053e-03 3.88760565e+01 -9.6703 -4.5832 -0.0006 0.0015 0.0026 3.3493 57.4832 69.3940 94.4861 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 57.4716 69.3859 94.4803 126.3025 130.1821 196.1724 278.8666 283.2912 333.5578 414.9892 491.8552 508.5751 575.8242 600.1919 635.9780 673.6951 675.9831 741.6382 952.1547 981.5377 992.0014 1019.6058 1063.8489 1186.2557 1267.6243 1350.6643 1366.3423 1375.8215 1433.5798 1447.7120 3033.6604 3164.2685 3171.3914 7.0334 6.3164 6.1133 6.1780 1.1519 5.3043 12.5054 12.7557 11.8176 17.8215 13.2841 13.1804 13.1230 15.3321 7.7452 14.4742 13.7916 14.9008 8.4592 1.1747 2.2968 2.5134 13.3817 13.7619 9.7398 1.1551 12.8433 14.1860 1.0519 1.0530 1.0275 1.1054 1.1065 0.0137 0.0179 0.0322 0.0581 0.0115 0.1203 0.5730 0.6031 0.7747 1.8083 1.8935 2.0086 2.5637 3.2541 1.8457 3.8705 3.7131 4.8289 4.5185 0.6668 1.3317 1.5395 8.9232 11.4100 9.2210 1.2416 14.1269 15.8210 1.2737 1.3003 5.5712 6.5213 6.5570 0.1831 3.1593 2.7830 0.2920 0.3193 6.1104 3.0320 3.1152 2.5708 2.5418 0.0992 0.6437 0.2723 1.5984 5.8193 24.4637 4.8140 28.6718 9.3929 6.5166 44.5149 80.0565 15.6097 459.1743 103.3046 1.6374 148.0411 70.8225 17.3463 25.3596 9.6940 2.9680 4.3841 16 16 8 8 7 7 7 6 6 6 1 1 1 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.30 0.00 0.00 -0.42 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.32 0.06 0.22 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