Gaussian 09 GINC-KIMIK2132 CBGUSER 000052757 EM64L-G09RevD.01 18-May-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 224.17329999999987 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,18,16,7,17,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2;s1s4s7;s4;s5;s6;s6;s9s11;s10;s12s14;s2;s2s3;s3s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15974.inp" -scrdir="/scratch/" chk=000052757.chk nprocshared=8 mem=31GB #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 000052757 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 8 7 16 17 17 18 5 8 9 6 10 11 12 8 19 20 13 21 14 22 13 23 15 24 25 15 26 27 18 28 29 30 1.2449 1.464 1.3537 1.3546 1.3146 1.3724 1.4044 1.4602 1.3952 1.4154 1.4043 1.4044 1.4044 1.5325 1.0952 1.0949 1.3917 1.0873 1.3952 1.0868 1.3951 1.088 1.3951 1.088 1.0862 1.3918 1.0862 1.0862 1.375 1.0811 1.0816 1.0803 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 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 7 16 17 5 5 8 4 4 6 5 5 11 2 2 2 8 8 19 1 1 4 4 4 13 5 5 14 6 6 13 6 6 15 9 9 11 10 10 15 12 12 14 2 2 18 2 2 3 3 3 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 16 17 17 18 8 9 9 6 10 10 11 12 12 8 19 20 19 20 20 4 7 7 13 21 21 14 22 22 13 23 23 15 24 24 11 25 25 15 26 26 14 27 27 18 28 28 3 29 29 16 30 30 125.5767 125.5157 108.9076 104.748 122.4527 120.6731 116.8742 119.2811 121.4502 119.2687 119.2661 119.2796 121.4543 113.4737 107.1569 107.7718 110.2955 109.0501 108.9763 120.4842 119.9758 119.54 120.0431 120.7515 119.2054 120.6804 121.6816 117.6373 120.6822 120.5321 118.7857 120.6792 120.5324 118.7884 120.0544 120.0101 119.9354 120.054 119.9554 119.9905 120.0381 119.95 120.0119 104.1045 123.472 132.4234 111.071 123.3277 125.6012 111.1688 121.2881 127.5431 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|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 16 16 16 17 17 17 7 7 17 17 7 7 16 16 18 18 17 17 8 8 9 9 5 5 9 9 5 5 8 8 4 4 10 10 4 4 6 6 5 5 12 12 5 5 11 11 2 2 19 19 20 20 4 4 21 21 5 5 22 22 6 6 23 23 6 6 24 24 10 10 26 26 2 2 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 7 7 7 7 7 7 16 16 16 16 17 17 17 17 17 17 18 18 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 8 19 20 8 19 20 18 28 18 28 3 29 3 29 2 29 16 30 6 10 6 10 1 7 1 7 13 21 13 21 11 12 11 12 14 22 14 22 13 23 13 23 15 24 15 24 1 4 1 4 1 4 11 25 11 25 15 26 15 26 9 25 9 25 14 27 14 27 12 27 12 27 3 30 3 30 -90.0045 31.9901 149.1405 89.9868 -148.0186 -30.8682 179.982 -0.0367 -0.0105 179.9707 179.9904 -0.0913 -0.0171 179.9012 0.0367 -179.8793 -0.044 179.9857 179.9572 -0.0446 0.0052 -179.9966 90.1281 -89.9548 -89.9182 89.9988 -0.0099 179.9804 -179.9645 0.0258 0.0078 179.9908 -179.9904 -0.0074 179.9987 -0.3161 -0.0031 179.6821 -0.0163 179.9968 -179.999 0.0142 0.0126 -179.9882 179.9953 -0.0056 -30.2256 149.8569 -150.4571 29.6255 89.9068 -90.0107 0.0014 -179.9961 -179.989 0.0134 0.0086 179.9301 -179.689 0.2326 0.0118 -179.9906 179.9989 -0.0036 -0.0073 -179.9923 179.9936 0.0085 -0.0034 179.9816 -179.9249 0.0601 0.0338 -179.9981 -179.945 0.0231 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|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-06 170 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7903 LenP2D= 26434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.37D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00023996 0.00000008 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.38428 2.77253 2.65718 2.63668 2.54685 2.65659 2.73876 2.83339 2.65803 2.74271 2.71306 2.70941 2.71010 2.94137 2.07824 2.09386 2.69166 2.06917 2.64151 2.06843 2.63881 2.07194 2.63761 2.07167 2.06847 2.70084 2.06976 2.06920 2.63809 2.05495 2.05344 2.05487 2.20016 2.21680 1.86607 1.83865 2.16745 2.09233 2.02288 2.06574 2.15553 2.06013 2.08815 2.08637 2.10828 1.98502 1.90949 1.90514 1.94938 1.83555 1.87444 2.12518 2.07630 2.07003 2.11566 2.06953 2.09765 2.11283 2.09589 2.07319 2.10915 2.07421 2.09966 2.10967 2.07262 2.10075 2.09244 2.08809 2.10256 2.10559 2.09054 2.08691 2.08998 2.10165 2.09129 1.84475 2.13194 2.30570 1.94720 2.13665 2.19911 1.92807 2.11373 2.24138 -1.93915 0.25399 2.30049 1.18162 -2.90843 -0.86193 3.13283 -0.04688 0.00861 3.11209 -3.13153 -0.01151 -0.00753 3.11249 0.00312 -3.11596 0.00256 3.13994 3.02768 -0.17936 -0.07771 2.99843 2.46387 -0.84308 -0.71262 2.26362 0.07059 -3.09936 -3.03771 0.07552 0.02940 -3.14137 -3.05037 0.06205 -3.12897 -0.04240 -0.05264 3.03394 0.02786 -3.13343 -3.08419 0.03770 -0.02697 3.13275 3.08511 -0.03836 -0.87153 2.43071 -3.04336 0.25888 1.21205 -1.76890 -0.01253 3.11421 -3.12531 0.00143 0.00717 3.13064 -3.08010 0.04336 -0.03722 3.11935 3.12436 -0.00225 -0.01947 -3.13617 3.10370 -0.01300 0.02990 -3.13643 -3.09360 0.02325 -0.00704 3.13916 -3.10514 0.04106 0.00018 -0.00015 0.00113 0.00022 0.00041 0.00000 -0.00087 0.00055 0.00033 0.00014 -0.00033 0.00005 0.00010 -0.00040 -0.00014 0.00022 -0.00002 0.00007 -0.00003 0.00009 0.00003 0.00004 -0.00018 0.00005 0.00002 0.00029 0.00011 0.00001 -0.00024 -0.00004 -0.00032 0.00005 0.00044 -0.00023 -0.00021 0.00015 -0.00007 0.00000 0.00006 0.00015 -0.00030 0.00014 -0.00002 -0.00013 0.00014 0.00010 0.00005 0.00011 0.00038 -0.00053 -0.00015 0.00010 -0.00058 0.00049 -0.00001 -0.00014 0.00014 -0.00002 -0.00073 0.00073 -0.00010 -0.00014 0.00024 0.00005 -0.00016 0.00011 -0.00003 -0.00004 0.00007 -0.00001 0.00007 -0.00006 -0.00004 0.00005 -0.00001 -0.00002 0.00026 -0.00024 -0.00007 0.00016 -0.00010 0.00015 -0.00001 -0.00014 -0.00070 -0.00009 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0.00001 -0.00004 0.00007 0.00000 -0.00008 0.00004 0.00000 -0.00007 0.00010 -0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00009 0.00009 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00026 -0.00034 -0.00029 -0.00023 -0.00031 -0.00026 0.00020 0.00014 0.00017 0.00011 -0.00007 0.00002 -0.00004 0.00004 -0.00011 -0.00020 0.00022 0.00012 -0.00005 0.00002 0.00002 0.00010 0.00028 0.00046 0.00021 0.00039 -0.00006 -0.00001 0.00001 0.00005 0.00002 0.00004 -0.00005 -0.00003 -0.00006 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00005 0.00003 -0.00009 -0.00025 -0.00009 -0.00025 -0.00008 -0.00024 0.00005 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00024 -0.00013 -0.00017 -0.00007 0.00000 0.00000 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-0.00031 -0.00026 0.00020 0.00014 0.00017 0.00011 -0.00007 0.00002 -0.00004 0.00004 -0.00011 -0.00020 0.00022 0.00012 -0.00005 0.00002 0.00002 0.00010 0.00028 0.00046 0.00021 0.00039 -0.00006 -0.00001 0.00001 0.00005 0.00002 0.00004 -0.00005 -0.00003 -0.00006 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00005 0.00003 -0.00009 -0.00025 -0.00009 -0.00025 -0.00008 -0.00024 0.00005 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00024 -0.00013 -0.00017 -0.00007 2.38426 2.77255 2.65718 2.63667 2.54685 2.65657 2.73872 2.83342 2.65806 2.74273 2.71307 2.70940 2.71010 2.94121 2.07825 2.09387 2.69164 2.06917 2.64150 2.06842 2.63882 2.07194 2.63761 2.07167 2.06847 2.70083 2.06976 2.06920 2.63808 2.05495 2.05344 2.05487 2.20009 2.21687 1.86607 1.83865 2.16761 2.09232 2.02273 2.06574 2.15553 2.06014 2.08816 2.08636 2.10829 1.98498 1.90956 1.90514 1.94930 1.83559 1.87444 2.12511 2.07640 2.07003 2.11567 2.06948 2.09770 2.11283 2.09580 2.07328 2.10915 2.07417 2.09969 2.10968 2.07259 2.10076 2.09244 2.08808 2.10257 2.10559 2.09053 2.08693 2.08999 2.10164 2.09129 1.84475 2.13194 2.30570 1.94719 2.13667 2.19910 1.92807 2.11375 2.24136 -1.93942 0.25365 2.30019 1.18139 -2.90873 -0.86219 3.13303 -0.04674 0.00878 3.11220 -3.13160 -0.01150 -0.00757 3.11253 0.00301 -3.11616 0.00278 3.14006 3.02763 -0.17935 -0.07769 2.99852 2.46415 -0.84262 -0.71241 2.26401 0.07054 -3.09937 -3.03770 0.07557 0.02942 -3.14133 -3.05042 0.06203 -3.12903 -0.04245 -0.05262 3.03396 0.02783 -3.13343 -3.08424 0.03768 -0.02694 3.13275 3.08516 -0.03833 -0.87162 2.43046 -3.04345 0.25863 1.21197 -1.76914 -0.01248 3.11427 -3.12531 0.00145 0.00718 3.13064 -3.08010 0.04337 -0.03722 3.11934 3.12433 -0.00230 -0.01948 -3.13620 3.10372 -0.01301 0.02990 -3.13641 -3.09361 0.02327 -0.00728 3.13902 -3.10531 0.04100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001130 0.000235 0.001147 0.000240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.345795e-07 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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 8 7 16 17 17 18 5 8 9 6 10 11 12 8 19 20 13 21 14 22 13 23 15 24 25 15 26 27 18 28 29 30 1.2617 1.4672 1.4061 1.3953 1.3477 1.4058 1.4493 1.4994 1.4066 1.4514 1.4357 1.4338 1.4341 1.5565 1.0998 1.108 1.4244 1.095 1.3978 1.0946 1.3964 1.0964 1.3958 1.0963 1.0946 1.4292 1.0953 1.095 1.396 1.0874 1.0866 1.0874 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 7 16 17 5 5 8 4 4 6 5 5 11 2 2 2 8 8 19 1 1 4 4 4 13 5 5 14 6 6 13 6 6 15 9 9 11 10 10 15 12 12 14 2 2 18 2 2 3 3 3 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 16 17 17 18 8 9 9 6 10 10 11 12 12 8 19 20 19 20 20 4 7 7 13 21 21 14 22 22 13 23 23 15 24 24 11 25 25 15 26 26 14 27 27 18 28 28 3 29 29 16 30 30 126.0601 127.0135 106.918 105.3468 124.186 119.8814 115.9026 118.3584 123.5027 118.0368 119.6424 119.5405 120.7957 113.7331 109.4059 109.1563 111.691 105.1694 107.3974 121.7636 118.9632 118.6042 121.2181 118.5753 120.1866 121.0562 120.0856 118.7849 120.8456 118.8432 120.3015 120.8755 118.7525 120.3638 119.8881 119.6386 120.4677 120.6412 119.7793 119.5713 119.7472 120.4154 119.8221 105.6964 122.1511 132.1068 111.5661 122.4211 125.9999 110.4703 121.1076 128.4215 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 16 16 16 17 17 17 7 7 17 17 7 7 16 16 18 18 17 17 8 8 9 9 5 5 9 9 5 5 8 8 4 4 10 10 4 4 6 6 5 5 12 12 5 5 11 11 2 2 19 19 20 20 4 4 21 21 5 5 22 22 6 6 23 23 6 6 24 24 10 10 26 26 2 2 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 7 7 7 7 7 7 16 16 16 16 17 17 17 17 17 17 18 18 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 8 19 20 8 19 20 18 28 18 28 3 29 3 29 2 29 16 30 6 10 6 10 1 7 1 7 13 21 13 21 11 12 11 12 14 22 14 22 13 23 13 23 15 24 15 24 1 4 1 4 1 4 11 25 11 25 15 26 15 26 9 25 9 25 14 27 14 27 12 27 12 27 3 30 3 -111.1054 14.5524 131.8082 67.7016 -166.6406 -49.3848 179.4977 -2.686 0.4934 178.3096 -179.4237 -0.6597 -0.4317 178.3323 0.1789 -178.5315 0.1469 179.9053 173.4732 -10.2768 -4.4527 171.7973 141.1692 -48.3051 -40.83 129.6957 4.0447 -177.5803 -174.048 4.327 1.6843 -179.987 -174.7732 3.5555 -179.277 -2.4291 -3.0158 173.8321 1.5961 -179.5326 -176.7112 2.1601 -1.5452 179.4934 176.7637 -2.1976 -49.935 139.2694 -174.3716 14.8329 69.4452 -101.3504 -0.7179 178.4311 -179.0669 0.0821 0.411 179.3724 -176.477 2.4843 -2.1324 178.7257 179.0127 -0.1292 -1.1155 -179.6894 177.8292 -0.7447 1.7134 -179.7042 -177.25 1.3324 -0.4034 179.8606 -177.9112 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:15,14,13,12,11,10,9,18,16,7,17,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2;s1s4s7;s4;s5;s6;s6;s9s11;s10;s12s14;s2;s2s3;s3s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.821022 0.000000 4.243425 2.200782 0.000000 2.350779 3.795756 5.841138 0.000000 3.264505 4.480548 6.510643 1.404432 0.000000 4.529775 5.835913 7.907805 2.433188 1.415434 0.000000 2.409263 1.463995 3.608072 2.585938 3.463621 4.712238 0.000000 1.244884 2.505806 4.434965 1.460180 2.511056 3.792179 1.532469 0.000000 3.179211 4.739687 6.752795 1.395214 2.432749 2.808679 3.380605 2.433222 0.000000 3.479495 4.250121 6.082681 2.450011 1.404301 2.432921 3.645425 2.920872 3.723793 0.000000 4.995594 6.477472 8.591310 2.788879 2.432942 1.404363 5.176940 4.247588 2.414064 3.712028 0.000000 5.615905 6.753882 8.757407 3.712424 2.433165 1.404427 5.779655 4.943992 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7.605246 9.673919 4.673044 3.480215 2.184281 6.562463 6.047544 4.898424 3.930526 2.709376 1.096281 4.100710 3.442526 2.167242 7.758865 8.850139 9.064133 5.876976 7.161712 5.976580 5.022551 2.463464 0.000000 4.975952 7.114979 9.066231 3.449836 3.962921 3.456141 5.813081 4.644612 2.183797 5.392914 2.167507 4.657686 1.094585 6.195361 5.893794 8.058771 7.855141 9.171823 5.855464 5.904327 2.516238 6.038825 2.504616 4.802062 0.000000 6.176006 5.192570 6.754614 4.699785 3.456892 3.935797 4.949806 5.140352 5.912552 2.162017 5.367249 3.430728 6.197422 1.095270 2.188000 4.599658 6.452993 5.716464 4.177362 5.915616 6.836815 2.469227 5.974230 4.342201 7.271794 0.000000 7.491421 7.176982 9.010906 5.410195 3.961773 3.456338 6.517189 6.405023 6.200168 3.442287 4.657275 2.166704 5.894155 2.190474 1.094974 6.869390 8.491251 8.093758 5.668397 7.322832 7.276790 4.332234 4.802728 2.504301 6.815902 2.514383 0.000000 4.689354 2.187942 3.369977 4.618552 4.373695 5.664002 2.861179 3.911047 5.995327 3.331372 6.832832 6.028398 6.977310 3.944916 5.316922 1.087435 3.286724 2.273141 2.539122 3.703665 6.457779 2.406407 7.791191 7.104507 8.015004 3.693628 5.995613 0.000000 2.824914 2.180198 2.172270 4.777799 5.736567 7.119552 2.872389 3.279211 5.518506 5.698622 7.606751 8.190054 6.928457 6.979685 8.136034 3.288759 1.086632 3.248997 3.895444 2.826786 5.189462 4.871476 8.697678 9.205714 7.610987 7.240044 9.116998 4.277893 0.000000 5.814498 3.298164 2.176753 6.707182 6.781036 8.164826 4.693423 5.598369 7.987672 5.810281 9.243546 8.615869 9.170885 6.448266 7.873557 2.240088 3.221543 1.087388 4.911124 5.316801 8.182190 4.739387 10.261858 9.706895 10.141295 6.028057 8.498881 2.801479 4.242010 0.000000 0.8052658 0.2662663 0.2059079 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= 200 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7913 LenP2D= 26389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.212189685542 -762.171812058528 0.040377627015 -762.396151974950 -0.224339916422 -762.445677676361 -0.049525701411 -762.473468190688 -0.027790514327 -762.477803411960 -0.004335221272 -762.478095963461 -0.000292551501 -762.478119745124 -0.000023781664 -762.478123309351 -0.000003564227 -762.478063057457 0.000060251894 -762.478063332140 -0.000000274684 -762.478063345433 -0.000000013293 -762.478063528844 -0.000000183411 -762.478063547887 -0.000000019043 -762.478063549480 -0.000000001593 -762.478063549665 -0.000000000185 -762.478063549702 -0.000000000037 -762.478063549693 0.000000000009 -762.478063550 18 7.600647558719e+02 -4.155120580066e+03 1.442092719024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35885628e+00 -1.19161184e-01 -1.44678675e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010549684 -0.002800179 0.018996773 -0.044691270 -0.037556368 -0.011366950 0.034703818 0.004504798 0.010594522 -0.005197367 -0.025902387 -0.010487985 0.009565916 0.004719522 0.001264102 -0.010430417 -0.001803406 -0.001619817 0.005499199 0.010887134 -0.003704893 0.016685676 0.007933032 0.004317109 0.018019210 -0.000541992 0.002385532 0.006051895 0.024599121 0.001760661 -0.007191166 -0.022189846 -0.003121309 -0.010379297 0.020325172 -0.000032547 -0.025474458 -0.000137636 -0.004023668 0.024525432 0.000580864 0.003732862 -0.025496392 -0.002929988 -0.004550398 -0.007586485 0.031350474 -0.004219191 0.004480891 -0.035885273 0.006504863 0.017324879 0.034605111 0.001995659 -0.005728880 -0.002037051 -0.005870505 -0.002220832 -0.007602466 -0.003996438 0.004636104 -0.003856727 0.000934554 0.006500492 -0.002794491 0.002456643 -0.005586094 0.001988142 -0.000786333 -0.005196184 -0.003124554 -0.001000594 -0.002522940 -0.005339873 -0.000713659 0.002947133 0.005284371 0.001101528 -0.003911235 0.004863433 -0.000173077 -0.002069738 0.002354121 -0.001622587 -0.000761210 -0.004019546 0.000914480 0.002953639 0.004526490 0.000330665 0.044691270 0.013048383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.499562499197 -762.499562870037 -0.000000370839 -762.499508135741 0.000054734295 -762.499508223406 -0.000000087665 -762.499508327756 -0.000000104349 -762.499508523693 -0.000000195938 -762.499508532242 -0.000000008549 -762.499508532537 -0.000000000295 -762.499508532566 -0.000000000030 -762.499508532569 -0.000000000003 -762.499508533 10 7.587903256128e+02 -4.125603706964e+03 1.428162352074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078279. IVT= 146314 IEndB= 146314 NGot= 4160749568 MDV= 3941978750 LenX= 3941978750 LenY= 3941936693 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776942 -14.062459 -13.978951 -10.011890 -9.967337 -9.947466 -9.942327 -9.942051 -9.942028 -9.934493 -9.934369 -9.930820 -9.930639 -9.930587 -9.929609 -9.929165 -9.928842 -9.910879 -0.974282 -0.933718 -0.821129 -0.813045 -0.771314 -0.735916 -0.698596 -0.694571 -0.680406 -0.664409 -0.601239 -0.579311 -0.576911 -0.542369 -0.531558 -0.512992 -0.488442 -0.483517 -0.471679 -0.463982 -0.439892 -0.428864 -0.413991 -0.405924 -0.396336 -0.395481 -0.386684 -0.379991 -0.374518 -0.372444 -0.359731 -0.358454 -0.352127 -0.337437 -0.319821 -0.319360 -0.312911 -0.278656 -0.247901 -0.246098 -0.222175 -0.216776 -0.204954 -0.202646 -0.117320 -0.078389 -0.065573 -0.024172 -0.016764 0.020780 0.024546 0.065655 0.082619 0.091046 0.094256 0.098512 0.104677 0.107416 0.113413 0.122489 0.124505 0.127692 0.132141 0.149588 0.159124 0.166476 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0.57005 0.94331 0.91965 0.74055 0.18326 0.09401 0.23540 1.17439 0.81399 0.75323 0.56589 0.93921 0.91800 0.75320 0.17912 0.08594 0.24449 1.17439 0.81413 0.75408 0.52934 0.91468 0.94180 0.75614 0.00746 0.10434 0.24054 1.17441 0.81411 0.75532 0.54006 0.91438 0.94276 0.74641 0.00510 0.12801 0.23961 1.17441 0.81414 0.75469 0.53847 0.91396 0.94078 0.75162 0.01869 0.09923 0.23775 1.17435 0.81433 0.76068 0.42111 0.93458 0.79960 0.87201 0.11782 0.04261 0.25563 1.17439 0.81434 0.78001 0.40970 0.78967 0.95890 0.82963 0.10781 0.10009 0.20551 1.17438 0.81428 0.76217 0.49359 0.87967 0.89136 0.82949 0.13437 0.11056 0.23751 0.51236 0.21877 0.50600 0.22832 0.51192 0.21844 0.51796 0.22248 0.51480 0.23887 0.51514 0.24149 0.51468 0.24535 0.51543 0.24848 0.51518 0.24818 0.51207 0.23139 0.51011 0.21606 0.51402 0.23543 Mulliken charges: 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.185647 -0.097804 -0.100434 0.230355 0.185397 0.393545 -0.524185 0.089088 -0.384057 -0.364065 -0.430843 -0.427452 -0.236895 -0.260171 -0.243737 -0.192736 -0.170050 -0.327377 0.268863 0.265682 0.269636 0.259559 0.246335 0.243375 0.239965 0.236091 0.236636 0.256541 0.273832 0.250552 0.00000 -2.79695243e+00 4.98414602e-01 -1.17722286e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1091 1.2668 -2.9922 7.8165 -119.9421 -91.3285 -110.1210 3.2875 -5.6134 4.1014 -12.8115 15.8020 -2.9905 3.2875 -5.6134 4.1014 -253.7021 28.7216 11.7158 -18.2821 4.8765 -16.4367 2.2570 2.9868 -1.7602 11.0720 -5666.8580 -1501.1389 -219.5112 -62.8196 -26.3893 -39.9524 52.6488 15.8236 47.4742 -947.5267 -957.3944 -350.7568 33.1789 -1.8154 -33.7507 0 -762.4995085 7.448E-9 3.911E-4 -9.5250736,11.7484147,-2.2233412,2.4441534,-4.1734511,3.0493088 C01 [X(C15H12N2O1)] -2.7969524 0.4984146 -1.1772229 @ 0.000343445 0.000106893 0.000149217 -0.000578839 -0.000953958 -0.000260077 0.000281215 0.000314431 0.000050424 -0.000611238 0.001093839 0.000293654 0.000691601 -0.000497779 0.000176821 -0.000287226 -0.000154866 -0.000020737 -0.000164532 0.000804737 0.001275958 0.000459254 -0.000379107 -0.001155273 -0.000409985 -0.000320363 -0.000114072 -0.000094224 0.000613615 -0.000327354 -0.000008872 -0.000294470 0.000037868 0.000238549 0.000457593 0.000000190 0.000079589 0.000120694 -0.000068281 0.000106631 -0.000310380 -0.000070324 -0.000410615 -0.000161016 -0.000010061 0.000465497 0.000997975 -0.000157886 -0.000078913 -0.000811139 -0.000416298 -0.000461258 -0.000137301 0.000600319 0.000077354 -0.000305909 -0.000266802 -0.000143406 -0.000195938 -0.000165482 0.000158243 0.000006499 -0.000006320 0.000050843 -0.000705989 0.000464711 -0.000039070 0.000180179 -0.000028223 -0.000043651 -0.000138646 0.000016484 0.000035281 -0.000045169 0.000059326 -0.000015558 0.000125061 0.000045890 0.000020062 0.000021311 -0.000005853 0.000301847 0.000153580 -0.000204395 -0.000006697 0.000331780 0.000293766 0.000044674 0.000083842 -0.000187190 224.17329999999987 AuxInfo=1/0/N:15,14,13,12,11,10,9,18,16,7,17,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2;s1s4s7;s4;s5;s6;s6;s9s11;s10;s12s14;s2;s2s3;s3s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052757 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,18,16,7,17,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2;s1s4s7;s4;s5;s6;s6;s9s11;s10;s12s14;s2;s2s3;s3s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18325.inp" -scrdir="/scratch/" chk=000052757-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 000052757 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.001334 0.000391 0.144601 0.031522 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.015854e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.1515643647 204 480 204 62 62 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 30 30 30 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 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:15,14,13,12,11,10,9,18,16,7,17,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2;s1s4s7;s4;s5;s6;s6;s9s11;s10;s12s14;s2;s2s3;s3s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.953023 0.000000 4.308735 2.268385 0.000000 2.414890 3.797825 5.818719 0.000000 3.668721 4.277499 6.350374 1.449288 0.000000 4.872287 5.705409 7.801050 2.491017 1.451379 0.000000 2.432407 1.467161 3.684359 2.627817 3.237588 4.582670 0.000000 1.261706 2.532490 4.434589 1.499363 2.605853 3.899290 1.556507 0.000000 2.900845 4.956929 6.886232 1.406566 2.471856 2.841672 3.721674 2.463551 0.000000 4.176427 3.880462 5.804235 2.541389 1.435687 2.475189 3.241245 3.092232 3.803832 0.000000 5.108175 6.516020 8.611064 2.849275 2.494104 1.433759 5.260362 4.341042 2.441517 3.787179 0.000000 6.128231 6.541113 8.589324 3.803996 2.493128 1.434123 5.555001 5.094938 4.275272 2.834426 2.493556 0.000000 4.311627 6.215437 8.223141 2.466583 2.868446 2.461433 4.926083 3.796037 1.424366 4.298961 1.396399 3.771096 0.000000 5.567505 5.029822 6.830484 3.811948 2.466921 2.840980 4.505489 4.487688 4.934514 1.397829 4.273186 2.443445 5.127851 0.000000 6.419921 6.267630 8.178741 4.315224 2.866900 2.461565 5.527845 5.334054 5.131914 2.456217 3.770687 1.395764 4.920916 1.429221 0.000000 4.140509 1.406121 2.301702 4.627123 4.709664 6.104193 2.560947 3.608719 5.934879 3.882114 7.139602 6.669279 7.075421 4.735822 6.103317 0.000000 3.137449 1.395269 1.347733 4.717700 5.431226 6.865053 2.562038 3.266911 5.692156 5.136988 7.545527 7.793379 7.055582 6.320719 7.569103 2.250734 0.000000 4.793046 2.233420 1.405805 5.761418 5.968555 7.387455 3.661921 4.580831 7.004330 5.145361 8.385770 7.969037 8.227231 5.963835 7.365171 1.396017 2.189876 0.000000 3.336671 2.105766 4.353122 2.713504 2.837659 4.089233 1.099761 2.213038 3.915666 2.647500 4.948066 4.869415 4.891413 3.742713 4.733110 2.676286 3.421744 3.993957 0.000000 2.751768 2.108832 4.051602 3.163241 3.967570 5.173047 1.108022 2.133781 3.944138 4.190836 5.644146 6.224215 5.147385 5.424939 6.331058 3.322833 2.819795 4.264345 1.779291 0.000000 2.607382 5.076594 6.819123 2.156544 3.457334 3.936621 3.922297 2.615527 1.094956 4.687645 3.433072 5.370147 2.190012 5.908644 6.200816 6.221332 5.567287 7.154895 4.369052 3.941169 0.000000 3.760013 2.984223 4.762181 2.796970 2.198815 3.472943 2.698344 2.780875 4.183743 1.094565 4.679999 3.926916 4.961327 2.150691 3.439070 2.858858 4.204949 4.072218 2.281573 3.765902 4.887027 0.000000 6.184312 7.584434 9.693376 3.945530 3.481621 2.185070 6.318657 5.436067 3.439640 4.656901 1.096424 2.710873 2.167269 4.898691 4.101606 8.162334 8.635774 9.428638 5.942196 6.670646 4.344863 5.624485 0.000000 7.040161 7.605245 9.673919 4.673044 3.480216 2.184281 6.562463 6.047544 4.898423 3.930526 2.709376 1.096280 4.100709 3.442527 2.167242 7.758865 8.850140 9.064134 5.876976 7.161712 5.976580 5.022551 2.463464 0.000000 4.975952 7.114979 9.066230 3.449836 3.962922 3.456141 5.813081 4.644612 2.183796 5.392914 2.167507 4.657686 1.094586 6.195361 5.893794 8.058771 7.855141 9.171823 5.855463 5.904327 2.516238 6.038825 2.504616 4.802062 0.000000 6.176006 5.192569 6.754614 4.699785 3.456892 3.935797 4.949807 5.140351 5.912552 2.162017 5.367249 3.430729 6.197422 1.095271 2.188000 4.599658 6.452993 5.716464 4.177362 5.915616 6.836815 2.469227 5.974231 4.342201 7.271794 0.000000 7.491420 7.176981 9.010906 5.410194 3.961772 3.456338 6.517189 6.405022 6.200167 3.442287 4.657275 2.166703 5.894154 2.190474 1.094974 6.869390 8.491250 8.093758 5.668397 7.322832 7.276789 4.332233 4.802728 2.504301 6.815901 2.514383 0.000000 4.689353 2.187941 3.369977 4.618552 4.373694 5.664001 2.861179 3.911047 5.995326 3.331372 6.832831 6.028398 6.977309 3.944915 5.316921 1.087435 3.286723 2.273141 2.539122 3.703665 6.457779 2.406406 7.791191 7.104507 8.015003 3.693628 5.995613 0.000000 2.824913 2.180199 2.172270 4.777799 5.736566 7.119552 2.872389 3.279211 5.518506 5.698623 7.606751 8.190054 6.928456 6.979685 8.136033 3.288759 1.086632 3.248998 3.895444 2.826787 5.189461 4.871477 8.697678 9.205714 7.610986 7.240044 9.116997 4.277892 0.000000 5.814498 3.298164 2.176753 6.707182 6.781036 8.164826 4.693423 5.598369 7.987673 5.810281 9.243546 8.615870 9.170885 6.448266 7.873557 2.240088 3.221543 1.087388 4.911124 5.316801 8.182190 4.739387 10.261859 9.706896 10.141295 6.028058 8.498881 2.801480 4.242010 0.000000 C15H12N2O 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 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:15,14,13,12,11,10,9,18,16,7,17,6,5,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s2;s1s4s7;s4;s5;s6;s6;s9s11;s10;s12s14;s2;s2s3;s3s16;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8052659 0.2662663 0.2059079 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= 8778 NPrTT= 45564 LenC2= 7913 LenP2D= 26389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.256186506247 -762.326495500836 -0.070308994588 -762.406751989716 -0.080256488880 -761.948269121808 0.458482867908 -762.464406316838 -0.516137195031 -762.497688111908 -0.033281795070 -762.499490852408 -0.001802740499 -762.499580870134 -0.000090017726 -762.499593022756 -0.000012152622 -762.499596974804 -0.000003952048 -762.499508109584 0.000088865220 -762.499508350076 -0.000000240492 -762.499508286357 0.000000063719 -762.499508484885 -0.000000198528 -762.499508504631 -0.000000019746 -762.499508505100 -0.000000000469 -762.499508505250 -0.000000000151 -762.499508505261 -0.000000000011 -762.499508505 18 7.587903259602e+02 -4.125603803566e+03 1.428162404736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 4160749568 MDV= 3941978414 LenX= 3941978414 LenY= 3941936357 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 5.87D+02 1.44D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 1.71D+02 2.13D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 8.47D-01 8.72D-02. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 5.03D-04 2.89D-03. 72 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 1.41D-07 3.11D-05. 14 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 1.25D-11 2.29D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 1.77D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.044 2.588 214.594 15.814 -1.841 81.414 450.260 18.458 482.485 53.324 3.841 138.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1442.600S 2017-05-18T07:20:39.000+02:00 -18.77694 -14.06246 -13.97895 -10.01189 -9.96734 -9.94747 -9.94233 -9.94205 -9.94203 -9.93449 -9.93437 -9.93082 -9.93064 -9.93058 -9.92961 -9.92916 -9.92884 -9.91088 -0.97428 -0.93372 -0.82113 -0.81305 -0.77131 -0.73592 -0.69860 -0.69457 -0.68041 -0.66441 -0.60124 -0.57931 -0.57691 -0.54237 -0.53156 -0.51299 -0.48844 -0.48352 -0.47168 -0.46398 -0.43989 -0.42886 -0.41399 -0.40592 -0.39634 -0.39548 -0.38668 -0.37999 -0.37452 -0.37244 -0.35973 -0.35845 -0.35213 -0.33744 -0.31982 -0.31936 -0.31291 -0.27866 -0.24790 -0.24610 -0.22217 -0.21678 -0.20495 -0.20265 -0.11732 -0.07839 -0.06557 -0.02417 -0.01677 0.02078 0.02455 0.06565 0.08262 0.09104 0.09426 0.09851 0.10468 0.10741 0.11341 0.12249 0.12450 0.12769 0.13214 0.14958 0.15912 0.16647 0.16936 0.17935 0.18950 0.19658 0.20503 0.21431 0.21843 0.23171 0.23409 0.24523 0.25355 0.25446 0.27117 0.27824 0.27895 0.28543 0.29582 0.29924 0.30698 0.31656 0.32280 0.32703 0.33234 0.33717 0.34295 0.34593 0.35057 0.35819 0.35904 0.36952 0.37115 0.37799 0.38078 0.38613 0.38834 0.39528 0.40252 0.41155 0.41726 0.43019 0.43902 0.44479 0.45181 0.46144 0.46897 0.47948 0.49024 0.49676 0.51141 0.52606 0.53561 0.55435 0.55782 0.58097 0.59157 0.60461 0.60765 0.61553 0.62570 0.64088 0.65045 0.66310 0.70058 0.71512 0.72768 0.74727 0.76718 0.77569 0.79411 0.81403 0.82924 0.84628 0.85379 0.87224 0.92293 0.92783 0.93496 0.93647 0.95560 0.96303 0.98474 0.99022 1.01906 1.04167 1.06854 1.10285 1.11775 1.13701 1.15463 1.15608 1.18127 1.19315 1.22318 1.23448 1.25334 1.25709 1.33376 1.42058 1.43564 1.46447 1.47654 1.67399 22.25197 22.40478 22.45458 22.46996 22.51800 22.55119 22.56204 22.57647 22.59268 22.64071 22.65563 22.67566 22.70442 22.74778 22.76978 31.43946 31.52057 41.52671 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 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.185640 -0.097755 -0.100448 0.230410 0.185355 0.393546 -0.524170 0.089079 -0.384072 -0.364051 -0.430855 -0.427444 -0.236885 -0.260134 -0.243764 -0.192747 -0.170095 -0.327372 0.268861 0.265691 0.269612 0.259541 0.246340 0.243373 0.239955 0.236070 0.236647 0.256521 0.273871 0.250559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.185640 -0.097755 -0.100448 0.230410 0.185355 0.393546 0.010381 0.089079 -0.114459 -0.104510 -0.184514 -0.184071 0.003070 -0.024064 -0.007117 0.063774 0.103776 -0.076813 0.00000 2.76068132e+00 6.93492487e-01 1.16410427e+00 2.35043986e+02 2.58773098e+00 2.14594057e+02 1.58143161e+01 -1.84070411e+00 8.14143905e+01 -10.5944 -6.6083 -0.0009 -0.0009 -0.0005 1.6236 7.5524 39.6619 54.9474 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 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|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 -9.2343 39.6240 54.9412 83.2606 109.9918 153.6853 177.1495 198.2289 258.2187 292.1729 330.1577 340.8548 393.1292 436.6529 468.6336 494.9251 519.0133 538.5622 573.2379 612.1216 637.3000 647.7773 652.9578 696.2165 713.5574 751.6243 776.9002 783.0785 788.6320 806.5223 820.2291 835.3415 842.1409 876.8396 886.2386 930.4224 934.4721 960.9968 970.6144 993.7960 999.1166 1005.9447 1026.5294 1049.5352 1059.6461 1095.9819 1105.4663 1149.6125 1162.1909 1179.5991 1192.3116 1219.0393 1237.2301 1247.8258 1268.2340 1283.6842 1311.3262 1335.5906 1362.0578 1370.2593 1403.0324 1412.5115 1438.0188 1442.2583 1451.7742 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