Gaussian 09 GINC-KIMIK2033 CBGUSER 000078343 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:10,12,11,9,8,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21O1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s1s2s3;s4;s2s6;s3;s4;s2;s8;s9s11;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10958.inp" -scrdir="/scratch/" chk=000078343.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 6 6 7 8 8 9 9 10 10 10 11 11 12 5 5 7 10 4 5 8 6 9 7 13 14 11 15 12 16 17 18 19 12 20 21 1.2289 1.4033 1.3827 1.459 1.4021 1.4899 1.3994 1.459 1.3991 1.3365 1.0839 1.0848 1.395 1.0863 1.3957 1.0874 1.0931 1.0946 1.0946 1.3942 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 7 4 4 5 3 3 6 1 1 2 4 4 7 2 2 6 3 3 11 4 4 12 2 2 2 17 17 18 8 8 12 9 9 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 10 10 5 8 8 6 9 9 2 3 3 7 13 13 6 14 14 11 15 15 12 16 16 17 18 19 18 19 19 12 20 20 11 21 21 122.331 118.8385 118.8305 119.5871 120.258 120.1548 119.6863 119.5037 120.81 124.7595 119.0046 116.2359 119.229 119.5808 121.1902 122.9307 116.2564 120.8129 119.7716 121.4033 118.8251 120.1481 120.8086 119.0434 111.915 108.905 108.9097 108.7519 108.7541 109.5814 120.1719 119.9187 119.9094 120.1467 119.9169 119.9364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 7 7 10 10 5 5 10 10 5 5 5 7 7 7 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 4 4 13 13 3 3 15 15 4 4 16 16 8 8 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 5 7 7 7 7 10 10 10 10 10 10 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 1 3 1 3 6 14 6 14 17 18 19 17 18 19 6 9 6 9 1 2 1 2 11 15 11 15 7 13 7 13 12 16 12 16 2 14 2 14 12 20 12 20 11 21 11 21 9 21 9 21 -179.8932 0.0309 0.1105 -179.9654 0.0001 179.9946 179.9964 -0.0091 0.0499 -120.2181 120.3238 -179.9465 59.7854 -59.6726 0.0455 -179.9449 -179.9906 0.019 179.8756 -0.0531 -0.0883 179.9829 0.0 -179.996 179.9637 -0.0323 -0.014 179.9779 179.9763 -0.0319 -0.0142 179.9922 179.9955 0.002 -0.0099 179.9958 179.9984 0.0041 -0.0239 179.9959 179.9722 -0.008 -0.0096 -179.9911 179.9841 0.0025 0.0288 -179.9897 -179.991 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 118 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3911 LenP2D= 14047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.56D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00912 0.01220 0.01359 0.01556 0.01649 0.01813 0.01847 0.02090 0.02121 0.02123 0.02127 0.02153 0.02155 0.02161 0.02257 0.02524 0.07468 0.07791 0.13131 0.16000 0.16000 0.16000 0.16000 0.16000 0.16124 0.16143 0.16247 0.21909 0.22295 0.22640 0.24193 0.24492 0.24988 0.25148 0.26232 0.32494 0.34286 0.34320 0.34583 0.35081 0.35129 0.35255 0.35271 0.35305 0.35466 0.35539 0.37626 0.39292 0.41857 0.43102 0.45387 0.45804 0.46417 0.47246 0.47753 0.56305 0.87152 RFO step: Lambda=-3.41751783D-06. 1 2 3 0.00110254 0.00000181 0.00000000 0.00000180 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.40638 2.69880 2.63898 2.79576 2.71378 2.79717 2.68394 2.73385 2.69673 2.60037 2.06565 2.06654 2.65477 2.06894 2.65284 2.07205 2.08031 2.08675 2.08674 2.68996 2.06966 2.07105 2.14031 2.06083 2.08205 2.11984 2.09555 2.06779 2.07123 2.07251 2.13944 2.10359 2.16802 2.01157 2.08843 2.10554 2.08922 2.13500 2.01296 2.13523 2.10046 2.05769 2.12503 2.10391 2.07912 2.10015 1.87486 1.92864 1.92862 1.91013 1.91027 1.91092 2.09230 2.09734 2.09354 2.10163 2.09175 2.08981 3.14045 0.00081 -0.00130 -3.14094 -0.00036 3.14130 3.14139 -0.00014 0.00080 -2.08186 2.08360 -3.14095 1.05959 -1.05814 0.00026 -3.14141 -3.14145 0.00006 -3.14032 -0.00076 0.00139 3.14095 -0.00005 -3.14155 3.14143 -0.00008 0.00024 3.14158 -3.14127 0.00007 -0.00004 -3.14159 3.14147 -0.00008 -0.00021 3.14132 -3.14155 -0.00002 0.00001 -3.14158 3.14151 -0.00008 0.00000 -3.14157 3.14155 -0.00002 0.00002 3.14159 -3.14158 -0.00001 -0.00046 0.00063 -0.00073 -0.00011 -0.00016 0.00000 0.00019 0.00009 0.00011 -0.00007 -0.00010 0.00001 -0.00032 -0.00002 -0.00022 -0.00003 -0.00030 -0.00004 -0.00005 0.00021 -0.00007 -0.00006 -0.00006 0.00008 -0.00002 -0.00014 -0.00006 0.00020 0.00010 0.00007 -0.00016 0.00035 -0.00034 -0.00001 -0.00004 0.00006 -0.00003 0.00015 0.00015 -0.00030 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00005 0.00005 -0.00010 -0.00001 0.00004 -0.00003 0.00005 -0.00003 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 -0.00006 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00154 -0.00165 -0.00017 -0.00024 -0.00029 0.00058 -0.00001 0.00035 -0.00006 -0.00028 0.00000 -0.00083 -0.00005 -0.00067 -0.00008 -0.00084 -0.00016 -0.00018 0.00050 -0.00023 -0.00017 -0.00035 0.00020 0.00014 -0.00044 -0.00031 0.00075 0.00039 0.00022 -0.00061 0.00089 -0.00104 0.00016 -0.00026 0.00063 -0.00037 0.00050 0.00113 -0.00163 0.00007 -0.00040 0.00033 -0.00009 0.00017 -0.00008 -0.00023 -0.00014 -0.00018 0.00020 0.00008 0.00027 0.00014 0.00050 -0.00064 -0.00003 0.00026 -0.00023 0.00371 -0.00236 0.00389 -0.00218 0.00095 0.00078 0.00076 0.00059 -0.00006 -0.00008 -0.00021 0.00011 0.00009 -0.00003 -0.00085 -0.00060 -0.00047 -0.00022 -0.00402 0.00230 -0.00440 0.00192 0.00019 -0.00010 0.00056 0.00027 -0.00070 0.00012 -0.00096 -0.00014 0.00012 -0.00004 0.00038 0.00022 0.00069 0.00088 -0.00012 0.00006 -0.00006 -0.00011 0.00025 0.00019 0.00001 -0.00007 0.00017 0.00009 -0.00005 0.00003 0.00001 0.00009 -0.00031 0.00154 -0.00165 -0.00016 -0.00024 -0.00030 0.00058 -0.00002 0.00035 -0.00005 -0.00028 0.00000 -0.00084 -0.00005 -0.00068 -0.00008 -0.00084 -0.00017 -0.00018 0.00050 -0.00023 -0.00017 -0.00035 0.00020 0.00015 -0.00044 -0.00031 0.00075 0.00039 0.00021 -0.00060 0.00088 -0.00104 0.00015 -0.00026 0.00063 -0.00038 0.00050 0.00113 -0.00163 0.00007 -0.00041 0.00034 -0.00008 0.00017 -0.00008 -0.00023 -0.00014 -0.00018 0.00020 0.00008 0.00027 0.00014 0.00050 -0.00064 -0.00003 0.00026 -0.00023 0.00371 -0.00236 0.00389 -0.00218 0.00095 0.00078 0.00076 0.00059 -0.00006 -0.00008 -0.00021 0.00011 0.00009 -0.00003 -0.00085 -0.00060 -0.00047 -0.00022 -0.00402 0.00230 -0.00440 0.00192 0.00019 -0.00010 0.00056 0.00027 -0.00070 0.00012 -0.00096 -0.00014 0.00012 -0.00004 0.00038 0.00022 0.00069 0.00088 -0.00012 0.00006 -0.00006 -0.00011 0.00025 0.00019 0.00001 -0.00007 0.00017 0.00009 -0.00005 0.00003 0.00001 0.00009 2.40607 2.70034 2.63733 2.79560 2.71354 2.79688 2.68452 2.73383 2.69708 2.60032 2.06537 2.06654 2.65393 2.06889 2.65216 2.07197 2.07947 2.08659 2.08657 2.69046 2.06943 2.07088 2.13996 2.06103 2.08220 2.11940 2.09524 2.06854 2.07162 2.07273 2.13884 2.10447 2.16699 2.01172 2.08817 2.10617 2.08884 2.13550 2.01409 2.13360 2.10053 2.05728 2.12537 2.10383 2.07929 2.10007 1.87463 1.92850 1.92843 1.91033 1.91035 1.91119 2.09245 2.09784 2.09290 2.10159 2.09201 2.08958 -3.13903 -0.00155 0.00259 3.14007 0.00059 -3.14111 -3.14103 0.00046 0.00073 -2.08194 2.08339 -3.14084 1.05968 -1.05818 -0.00059 3.14117 3.14127 -0.00015 3.13885 0.00154 -0.00301 -3.14031 0.00014 3.14153 -3.14120 0.00020 -0.00046 -3.14148 3.14095 -0.00007 0.00008 3.14156 -3.14134 0.00015 0.00049 -3.14099 3.14151 0.00004 -0.00005 3.14150 -3.14143 0.00012 0.00001 3.14155 -3.14147 0.00007 -0.00003 -3.14156 -3.14157 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000732 0.000139 0.005065 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.316366e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 3 3 3 4 4 6 6 7 8 8 9 9 10 10 10 11 11 12 5 5 7 10 4 5 8 6 9 7 13 14 11 15 12 16 17 18 19 12 20 21 1.2734 1.4281 1.3965 1.4795 1.4361 1.4802 1.4203 1.4467 1.427 1.3761 1.0931 1.0936 1.4048 1.0948 1.4038 1.0965 1.1009 1.1043 1.1043 1.4235 1.0952 1.096 -DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 7 4 4 5 3 3 6 1 1 2 4 4 7 2 2 6 3 3 11 4 4 12 2 2 2 17 17 18 8 8 12 9 9 11 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 10 10 5 8 8 6 9 9 2 3 3 7 13 13 6 14 14 11 15 15 12 16 16 17 18 19 18 19 19 12 20 20 11 21 21 122.6305 118.0771 119.2925 121.4579 120.0664 118.4757 118.6727 118.7462 122.5811 120.5269 124.2186 115.2544 119.6581 120.6384 119.7035 122.3265 115.3341 122.3394 120.3475 117.8971 121.7555 120.5454 119.125 120.3295 107.4215 110.5028 110.5015 109.4424 109.4503 109.4876 119.8802 120.1687 119.9511 120.4142 119.8486 119.7372 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 7 10 10 5 5 10 10 5 5 5 7 7 7 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 4 4 13 13 3 3 15 15 4 4 16 16 8 8 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 5 5 5 5 7 7 7 7 10 10 10 10 10 10 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 1 3 1 3 6 14 6 14 17 18 19 17 18 19 6 9 6 9 1 2 1 2 11 15 11 15 7 13 7 13 12 16 12 16 2 14 2 14 12 20 12 20 11 21 11 21 9 21 9 -180.0655 0.0465 -0.0744 180.0376 -0.0204 -180.0169 -180.0114 -0.0079 0.0456 -119.2816 119.3815 -179.9631 60.7098 -60.6271 0.015 180.0106 180.0082 0.0037 180.0731 -0.0436 0.0799 -180.0368 -0.0028 180.0023 -180.0095 -0.0044 0.0137 -180.0007 180.0184 0.004 -0.0022 180.0003 -180.0069 -0.0044 -0.0118 -180.0156 180.0024 -0.0014 0.0004 180.0009 -180.0049 -0.0044 -0.0001 180.0012 -180.0027 -0.0014 0.0011 -180.0002 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,12,11,9,8,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21O1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s1s2s3;s4;s2s6;s3;s4;s2;s8;s9s11;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333705 0.000000 2.346435 2.457194 0.000000 3.602822 2.802830 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85927 0.96726 0.84452 1.30787 1.06252 1.04256 0.43302 0.22008 0.38006 1.15916 0.83107 0.82840 0.68055 0.97663 0.98616 1.14213 0.07617 0.03668 0.42049 1.17428 0.81376 0.75203 0.46498 0.90636 0.93220 0.80168 0.00806 -0.16850 0.23019 1.17433 0.81383 0.75867 0.39990 0.93476 0.92633 0.76619 -0.11835 -0.26661 0.20449 1.17441 0.81391 0.78836 0.19636 0.90791 0.86022 0.76738 0.16133 0.07996 0.16907 1.17424 0.81405 0.74357 0.52489 0.91859 0.93591 0.81377 0.00520 0.16622 0.25583 1.17431 0.81416 0.76050 0.43598 0.98604 0.83627 0.80635 0.08715 0.05651 0.23288 1.17436 0.81398 0.75548 0.54834 0.92496 0.96465 0.73750 0.02553 0.18629 0.21667 1.17434 0.81401 0.75283 0.53110 0.92491 0.94452 0.76700 0.05921 0.19299 0.24672 1.17419 0.81435 0.73496 0.70487 0.76491 0.99160 0.96019 0.07694 0.23014 0.19577 1.17437 0.81412 0.75557 0.51179 0.93827 0.93217 0.75886 0.06244 0.04356 0.24441 1.17439 0.81410 0.75767 0.51250 0.94832 0.92743 0.74647 0.14915 -0.03067 0.23764 0.51719 0.24422 0.51969 0.23258 0.51397 0.20910 0.51994 0.24358 0.50543 0.20924 0.51479 0.24692 0.51481 0.24695 0.51994 0.24322 0.52047 0.24518 0.4977 -3.4864 0.0035 3.5217 -53.7259 -69.7167 -73.2452 -6.3180 0.0089 0.0130 11.8367 -4.1541 -7.6826 -6.3180 0.0089 0.0130 5.4248 -23.3454 -0.0056 -19.7757 -7.4654 0.0092 4.6270 3.7777 0.0221 0.0049 -1547.1581 -700.6592 -84.0222 -12.3410 0.0532 -35.2466 0.0598 -0.0194 -0.0229 -395.6300 -329.5073 -147.0002 0.0430 0.0344 3.4758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,12,11,9,8,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21O1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s1s2s3;s4;s2s6;s3;s4;s2;s8;s9s11;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347047 0.000000 2.435669 2.456491 0.000000 3.723786 2.839725 1.436071 0.000000 1.273402 1.428142 1.480199 2.544002 0.000000 4.174957 2.428765 2.479689 1.446692 2.902683 0.000000 3.628198 1.396490 2.817364 2.440610 2.478022 1.376059 0.000000 2.880111 3.755867 1.420278 2.474510 2.492563 3.783908 4.237640 0.000000 4.898315 4.266503 2.463727 1.427049 3.833993 2.520480 3.760156 2.834033 0.000000 2.779103 1.479452 3.819222 4.318854 2.493441 3.765009 2.482067 4.984155 5.745781 0.000000 4.284368 4.907398 2.450911 2.849705 3.789370 4.295808 5.094835 1.404844 2.453615 6.242920 0.000000 5.119208 5.108531 2.831595 2.458342 4.311367 3.797240 4.898598 2.447924 1.403822 6.559421 1.423463 0.000000 5.267077 3.410894 3.477524 2.213495 3.995370 1.093093 2.139871 4.680720 2.784558 4.621938 4.961984 4.180528 0.000000 4.456838 2.110212 3.909022 3.452977 3.426609 2.167803 1.093566 5.329071 4.680508 2.605816 6.175407 5.901236 2.502815 0.000000 2.523035 4.072043 2.161239 3.452425 2.659271 4.639786 4.846585 1.094837 3.928512 5.065354 2.188885 3.453291 5.613029 5.907448 0.000000 5.862636 4.907992 3.456092 2.182179 4.720847 2.752179 4.118458 3.930514 1.096482 6.361834 3.449445 2.174296 2.565214 4.867586 5.024955 0.000000 2.232911 2.091865 3.961981 4.781713 2.490062 4.519970 3.369968 4.887699 6.178413 1.100855 6.244738 6.791153 5.476545 3.666357 4.728695 6.927959 0.000000 3.531466 2.133681 4.451580 4.810348 3.221166 4.101792 2.796499 5.645535 6.213147 1.104263 6.860645 7.098746 4.837636 2.656624 5.762455 6.745604 1.800152 0.000000 3.531772 2.133660 4.451622 4.810025 3.221763 4.101257 2.795910 5.645630 6.212703 1.104257 6.860542 7.098417 4.836906 2.655665 5.762794 6.744996 1.800234 1.803431 0.000000 4.945954 5.882204 3.444405 3.944899 4.664039 5.391018 6.163237 2.172449 3.442572 7.153088 1.095217 2.186881 6.042075 7.249316 2.531500 4.350377 7.042221 7.787729 7.787677 0.000000 6.192242 6.179108 3.927535 3.450182 5.407212 4.685539 5.877535 3.438075 2.168709 7.638900 2.185177 1.095952 4.889435 6.836203 4.360176 2.502984 7.886785 8.157938 8.157532 2.513881 0.000000 1.9506295 0.7707729 0.5544565 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3907 LenP2D= 13987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.83D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.542703697842 -515.440063418793 0.102640279049 -515.703342205147 -0.263278786354 -515.737370019171 -0.034027814024 -515.770392755787 -0.033022736616 -515.775774280934 -0.005381525147 -515.776277958945 -0.000503678011 -515.776308551253 -0.000030592308 -515.776312916560 -0.000004365307 -515.776252509555 0.000060407005 -515.776252382973 0.000000126583 -515.776252705857 -0.000000322884 -515.776252744764 -0.000000038907 -515.776252762565 -0.000000017801 -515.776252763518 -0.000000000954 -515.776252763567 -0.000000000048 -515.776252763581 -0.000000000014 -515.776252764 17 5.139360792273e+02 -2.506824214923e+03 8.243496890259e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95817694e-01 -1.37164391e+00 1.36789265e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.031073048 0.055802482 0.000000858 0.001933219 0.009312270 0.000070153 0.020585611 0.000539107 0.000014089 0.009504209 -0.026454011 -0.000003048 -0.038903963 -0.031948388 -0.000072279 -0.037629117 0.000803314 0.000001705 0.027672184 -0.003353012 0.000016561 -0.005409434 0.010800373 0.000016831 -0.016215008 -0.005725365 0.000002965 0.007519366 -0.003419803 -0.000040905 -0.002733958 0.013931688 -0.000018636 -0.007582555 -0.013418687 0.000022379 -0.000459170 -0.005760447 -0.000008045 0.006970840 -0.002040436 0.000001586 0.006967430 0.003607271 0.000002048 0.000721654 -0.006405575 -0.000006488 -0.005387143 0.004683355 -0.000005324 0.005927445 -0.001710993 -0.004576410 0.005915913 -0.001739252 0.004587306 -0.004239694 0.004548243 0.000003652 -0.006230876 -0.002052133 -0.000008997 0.055802482 0.013511246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.787061770654 -515.787117943315 -0.000056172661 -515.787102229615 0.000015713700 -515.787124241292 -0.000022011677 -515.787124944799 -0.000000703507 -515.787125010669 -0.000000065870 -515.787125037413 -0.000000026744 -515.787125039274 -0.000000001861 -515.787125039501 -0.000000000227 -515.787125039522 -0.000000000021 -515.787125039519 0.000000000003 -515.787125040 11 5.132143350190e+02 -2.489922645319e+03 8.163334670206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.728989 -14.059806 -9.999944 -9.955194 -9.932879 -9.930380 -9.921230 -9.916350 -9.913634 -9.912821 -9.911337 -9.909486 -0.946850 -0.877293 -0.790768 -0.729725 -0.696695 -0.674164 -0.648827 -0.593421 -0.567440 -0.540071 -0.488911 -0.471780 -0.461546 -0.426435 -0.422999 -0.398729 -0.391443 -0.381248 -0.371500 -0.363661 -0.361363 -0.342008 -0.321590 -0.315673 -0.303332 -0.299216 -0.247984 -0.231013 -0.205796 -0.187388 -0.070418 -0.065548 -0.005715 0.026209 0.071183 0.093361 0.096639 0.114599 0.118139 0.123713 0.132293 0.137781 0.151482 0.160544 0.172851 0.173586 0.202701 0.214818 0.220255 0.223680 0.233973 0.236451 0.262177 0.267010 0.282095 0.288469 0.298008 0.302172 0.311522 0.313323 0.336046 0.345168 0.347869 0.354858 0.360866 0.369976 0.374366 0.380028 0.402356 0.412050 0.418723 0.428356 0.436967 0.443602 0.468032 0.476445 0.485611 0.514250 0.519853 0.543502 0.572697 0.606592 0.620952 0.632598 0.640751 0.679811 0.715036 0.717950 0.757726 0.789724 0.809258 0.847618 0.869251 0.891651 0.910784 0.934119 0.945955 0.970037 0.997742 1.019835 1.037709 1.057170 1.067216 1.098666 1.155305 1.161793 1.200229 1.207769 1.216408 1.292500 1.342146 1.445541 1.462287 1.714342 22.262566 22.463938 22.526761 22.548027 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2.503407 2.630330 2.863234 2.871868 2.942198 2.657940 2.908333 2.926274 2.967495 2.897209 2.905042 2.924458 2.538860 2.675833 2.657275 2.605658 2.770367 2.924565 2.959862 2.637655 2.857858 3.120659 3.561505 2.889264 5.220885 57.410006 57.401587 57.407171 57.393850 57.400967 57.403982 57.403216 57.398964 57.393684 57.380640 80.073281 105.843285 5.132143350190D+02 PT432.900S 2017-06-13T11:30:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.249577 -0.137438 0.084963 0.406464 0.081096 -0.352270 -0.190148 -0.347767 -0.407630 -0.647926 -0.235555 -0.236996 0.238595 0.247730 0.276933 0.236481 0.285333 0.238285 0.238238 0.236841 0.234350 0.00000 -9.93038 -9.92123 -9.91635 -9.91363 -9.91282 -9.91134 -9.90949 -0.94685 -0.87729 -0.79077 -0.72973 -0.69670 -0.67416 -0.64883 -0.59342 -0.56744 -0.54007 -0.48891 -0.47178 -0.46155 -0.42644 -0.42300 -0.39873 -0.39144 -0.38125 -0.37150 -0.36366 -0.36136 -0.34201 -0.32159 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13251 0.85920 0.97005 0.86465 1.28347 1.04560 1.04979 0.43509 0.24901 0.39582 1.15924 0.83103 0.82977 0.70401 0.96956 0.97788 1.12383 0.09160 0.05706 0.42007 1.17431 0.81381 0.74909 0.48966 0.89932 0.91992 0.80063 -0.01034 -0.18445 0.23850 1.17438 0.81387 0.75812 0.42694 0.92763 0.91347 0.75953 -0.13121 -0.26482 0.20593 1.17450 0.81391 0.78659 0.24156 0.89688 0.84015 0.75955 0.14494 0.07001 0.18078 1.17428 0.81409 0.74300 0.54529 0.90510 0.93350 0.80988 0.00338 0.16274 0.26285 1.17439 0.81420 0.76218 0.46161 0.97169 0.82660 0.79299 0.09012 0.05534 0.23616 1.17440 0.81400 0.75562 0.56423 0.91998 0.95634 0.73050 0.02564 0.18013 0.21979 1.17437 0.81405 0.75203 0.54594 0.91075 0.93893 0.76545 0.06421 0.18252 0.25157 1.17423 0.81437 0.73371 0.71317 0.75555 0.98829 0.95223 0.07708 0.22651 0.19986 1.17440 0.81416 0.75445 0.53143 0.93115 0.92038 0.75563 0.06326 0.04606 0.24781 1.17443 0.81414 0.75773 0.52775 0.94228 0.91596 0.74034 0.14265 -0.03137 0.24107 0.51306 0.25124 0.51538 0.24180 0.50964 0.21476 0.51531 0.25190 0.50062 0.20994 0.51034 0.25345 0.51034 0.25348 0.51535 0.25190 0.51575 0.25474 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.285188 -0.164050 0.109533 0.416162 0.091117 -0.354113 -0.185282 -0.340621 -0.399833 -0.634993 -0.238722 -0.224993 0.235693 0.242820 0.275604 0.232792 0.289439 0.236203 0.236179 0.232745 0.229505 0.00000 1.03476735e-01 -1.43877623e+00 -4.87249311e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2630 -3.6570 -0.0012 3.6664 -53.7544 -69.8969 -73.8406 -6.8105 -0.0019 -0.0033 12.0762 -4.0662 -8.0100 -6.8105 -0.0019 -0.0033 3.7673 -23.8627 0.0021 -20.6839 -9.2357 0.0077 4.9594 4.1694 -0.0088 -0.0117 -1573.3444 -721.1260 -85.4323 -24.9482 -0.0439 -42.8948 -0.0824 -0.0413 -0.0916 -407.3588 -337.4414 -151.8790 -0.0320 -0.0217 1.4447 0 -515.787125 4.981E-9 2.742E-4 8.9783494,-3.0231449,-5.9552045,-5.0634514,-0.0014411,-0.0024267 C01 [X(C10H9N1O1)] 0.1034767 -1.4387762 -0.0004872 @ -0.000411970 -0.000357622 -0.000102198 0.000280044 -0.001167219 -0.000061741 0.000058285 0.000018362 -0.000073487 0.000181956 0.000451241 -0.000011293 0.000123202 0.000650103 0.000252886 0.000030710 -0.000390290 0.000009004 0.000187594 0.001026420 -0.000012289 -0.000512670 -0.000000546 -0.000010474 -0.000202120 -0.000021997 0.000006152 0.000021370 0.000206294 -0.000009092 0.000408190 0.000377891 0.000004543 0.000003304 -0.000403295 0.000001021 0.000063430 0.000088438 -0.000000838 -0.000133752 -0.000173045 -0.000001816 0.000002574 -0.000016382 0.000003434 -0.000027947 0.000041192 -0.000000917 -0.000038300 -0.000301116 0.000007509 -0.000039060 0.000005575 0.000028324 -0.000042390 0.000014661 -0.000027718 -0.000000062 -0.000100632 0.000000243 0.000047613 0.000051966 -0.000001253 150.11309999999997 AuxInfo=1/0/N:10,12,11,9,8,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21O1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s1s2s3;s4;s2s6;s3;s4;s2;s8;s9s11;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078343 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,12,11,9,8,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21O1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s1s2s3;s4;s2s6;s3;s4;s2;s8;s9s11;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1980.inp" -scrdir="/scratch/" chk=000078343-Freq.chk nprocshared=8 mem=31GB #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 000078343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001161 0.000275 0.002960 0.001175 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.094696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.5877087704 138 324 138 42 42 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,12,11,9,8,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21O1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s1s2s3;s4;s2s6;s3;s4;s2;s8;s9s11;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347046 0.000000 2.435669 2.456491 0.000000 3.723786 2.839725 1.436071 0.000000 1.273401 1.428142 1.480200 2.544002 0.000000 4.174957 2.428765 2.479690 1.446692 2.902684 0.000000 3.628198 1.396490 2.817364 2.440610 2.478023 1.376059 0.000000 2.880111 3.755866 1.420278 2.474510 2.492563 3.783907 4.237641 0.000000 4.898315 4.266504 2.463728 1.427049 3.833993 2.520480 3.760157 2.834032 0.000000 2.779102 1.479452 3.819222 4.318854 2.493441 3.765009 2.482067 4.984155 5.745782 0.000000 4.284368 4.907398 2.450911 2.849704 3.789370 4.295808 5.094836 1.404844 2.453614 6.242920 0.000000 5.119208 5.108531 2.831595 2.458342 4.311368 3.797240 4.898599 2.447924 1.403822 6.559422 1.423463 0.000000 5.267076 3.410894 3.477524 2.213495 3.995370 1.093093 2.139871 4.680720 2.784558 4.621938 4.961984 4.180528 0.000000 4.456838 2.110212 3.909023 3.452978 3.426609 2.167804 1.093566 5.329071 4.680509 2.605816 6.175407 5.901237 2.502815 0.000000 2.523036 4.072043 2.161239 3.452425 2.659272 4.639787 4.846586 1.094837 3.928512 5.065355 2.188885 3.453291 5.613029 5.907449 0.000000 5.862635 4.907992 3.456092 2.182179 4.720847 2.752178 4.118458 3.930514 1.096482 6.361834 3.449446 2.174297 2.565214 4.867586 5.024955 0.000000 2.232910 2.091865 3.961980 4.781713 2.490061 4.519970 3.369968 4.887699 6.178413 1.100854 6.244738 6.791153 5.476544 3.666357 4.728695 6.927958 0.000000 3.531466 2.133681 4.451580 4.810348 3.221167 4.101792 2.796499 5.645536 6.213148 1.104263 6.860645 7.098747 4.837637 2.656623 5.762456 6.745604 1.800152 0.000000 3.531771 2.133661 4.451622 4.810025 3.221763 4.101257 2.795910 5.645631 6.212703 1.104257 6.860542 7.098417 4.836907 2.655665 5.762795 6.744996 1.800234 1.803431 0.000000 4.945954 5.882204 3.444405 3.944899 4.664039 5.391017 6.163237 2.172449 3.442572 7.153088 1.095217 2.186880 6.042074 7.249316 2.531499 4.350378 7.042220 7.787730 7.787677 0.000000 6.192242 6.179109 3.927536 3.450182 5.407213 4.685539 5.877536 3.438075 2.168709 7.638900 2.185177 1.095953 4.889434 6.836204 4.360177 2.502985 7.886785 8.157939 8.157532 2.513882 0.000000 C10H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,12,11,9,8,6,7,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:21O1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;s3;s1s2s3;s4;s2s6;s3;s4;s2;s8;s9s11;s6;s7;s8;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9506297 0.7707728 0.5544564 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= 4095 NPrTT= 21189 LenC2= 3907 LenP2D= 13987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.83D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.561834523122 -515.392770792013 0.169063731109 -515.715232638015 -0.322461846002 -515.756891850955 -0.041659212940 -515.778346826373 -0.021454975418 -515.786642565657 -0.008295739284 -515.787155387687 -0.000512822030 -515.787181170500 -0.000025782812 -515.787187740282 -0.000006569782 -515.787123770400 0.000063969882 -515.787123525421 0.000000244979 -515.787123976240 -0.000000450819 -515.787123997519 -0.000000021279 -515.787124031286 -0.000000033768 -515.787124032507 -0.000000001220 -515.787124032577 -0.000000000071 -515.787124032581 -0.000000000004 -515.787124033 17 5.132143479312e+02 -2.489922640647e+03 8.163334599124e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 4160749568 MDV= 4114673249 LenX= 4114673249 LenY= 4114653764 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 4.87D+02 1.62D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 1.20D+02 1.78D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 7.16D-01 1.10D-01. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 3.88D-04 2.72D-03. 46 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 5.80D-08 3.18D-05. 10 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 6.33D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 1.75D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.912 -4.482 127.997 0.005 0.000 50.773 353.937 1.404 303.364 0.009 -0.013 75.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT522.400S 2017-06-13T11:32:16.000+02:00 -18.72899 -14.05981 -9.99994 -9.95519 -9.93288 -9.93038 -9.92123 -9.91635 -9.91363 -9.91282 -9.91134 -9.90949 -0.94685 -0.87729 -0.79077 -0.72972 -0.69670 -0.67416 -0.64883 -0.59342 -0.56744 -0.54007 -0.48891 -0.47178 -0.46155 -0.42643 -0.42300 -0.39873 -0.39144 -0.38125 -0.37150 -0.36366 -0.36136 -0.34201 -0.32159 -0.31567 -0.30333 -0.29922 -0.24798 -0.23101 -0.20580 -0.18739 -0.07042 -0.06555 -0.00571 0.02621 0.07118 0.09336 0.09664 0.11460 0.11814 0.12371 0.13229 0.13778 0.15148 0.16054 0.17285 0.17358 0.20270 0.21482 0.22025 0.22368 0.23397 0.23645 0.26218 0.26701 0.28210 0.28847 0.29801 0.30217 0.31152 0.31333 0.33604 0.34517 0.34787 0.35486 0.36087 0.36998 0.37437 0.38003 0.40236 0.41205 0.41872 0.42836 0.43697 0.44360 0.46803 0.47645 0.48561 0.51425 0.51985 0.54350 0.57269 0.60659 0.62095 0.63260 0.64075 0.67981 0.71504 0.71795 0.75772 0.78972 0.80926 0.84762 0.86925 0.89165 0.91078 0.93412 0.94595 0.97004 0.99774 1.01983 1.03771 1.05717 1.06722 1.09867 1.15531 1.16179 1.20023 1.20777 1.21641 1.29250 1.34214 1.44554 1.46229 1.71434 22.26257 22.46394 22.52676 22.54803 22.57134 22.60324 22.66574 22.69898 22.72097 22.77606 31.47775 41.57588 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.285188 -0.164051 0.109523 0.416193 0.091129 -0.354127 -0.185285 -0.340633 -0.399847 -0.634994 -0.238722 -0.224993 0.235695 0.242824 0.275611 0.232793 0.289440 0.236202 0.236178 0.232744 0.229507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.285188 -0.164051 0.109523 0.416193 0.091129 -0.118432 0.057540 -0.065022 -0.167054 0.126827 -0.005978 0.004513 0.00000 -8.15916310e-02 1.44017254e+00 -1.26116096e-04 1.74911973e+02 -4.48183660e+00 1.27997491e+02 4.97283647e-03 4.85433501e-04 5.07725458e+01 -0.0006 -0.0004 -0.0004 5.5738 17.0889 19.7407 91.5769 103.5397 135.4441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.5769 103.5115 135.4423 222.8951 265.4761 271.1018 359.2493 416.5156 418.5634 473.9292 481.0677 527.6339 580.3322 600.4494 682.5373 686.8022 743.7326 751.9910 796.0242 803.2352 868.7786 893.1531 930.5649 935.5262 979.0724 1004.3817 1021.4380 1039.9929 1102.6378 1124.3382 1161.1364 1171.7211 1192.4009 1225.6087 1257.9795 1277.6022 1327.3870 1396.7155 1403.7296 1423.7056 1451.2372 1470.2476 1492.1747 1496.2440 1554.0546 1579.6922 1620.3964 1638.3996 2991.0718 3080.6216 3118.9717 3124.0789 3138.7870 3153.3553 3154.2664 3168.4248 3179.6395 2.5009 1.2588 4.0456 4.2243 4.1293 4.0026 4.0484 5.9079 3.0249 3.7271 7.4793 5.1097 3.2243 6.5201 4.2151 6.0645 5.9681 1.3015 3.3404 1.4426 5.0601 1.5212 1.3052 4.6532 1.3829 1.3356 2.1638 2.0676 1.9618 1.3083 1.2059 1.1233 2.7115 2.0465 2.8431 1.8435 2.3601 2.3974 2.4434 1.6075 2.1318 1.1106 2.8815 1.0447 6.8578 7.6613 6.7260 6.8020 1.0340 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