Gaussian 09 GINC-KIMIK2071 CBGUSER 000294117 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:4,6,5,10,12,15,14,9,8,7,11,13,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s2s9;s10s11;s1s2s3;s1;s3s14;s4;s4;s5;s5;s6;s6;s9;s10;s12;s2;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21649.inp" -scrdir="/scratch/" chk=000294117.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294117 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 14 14 14 15 15 13 14 11 13 25 13 15 5 6 16 17 7 18 19 8 20 21 8 9 10 11 22 12 23 12 24 15 26 27 28 29 1.4223 1.467 1.43 1.3868 1.0239 1.3112 1.4841 1.5497 1.5512 1.1018 1.1018 1.5024 1.1051 1.1051 1.5019 1.1044 1.1044 1.4177 1.3857 1.3868 1.4109 1.0927 1.4028 1.0879 1.408 1.0862 1.5514 1.0991 1.0991 1.1091 1.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 13 11 11 13 13 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 8 6 6 7 7 7 11 8 8 12 2 2 9 10 10 11 1 1 2 1 1 1 15 15 26 3 3 3 14 14 28 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 25 25 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 9 9 7 10 10 11 22 22 12 23 23 9 12 12 11 24 24 2 3 3 15 26 27 26 27 27 14 28 29 28 29 29 106.1768 126.0864 118.0921 115.8215 108.0534 107.3988 110.6951 110.695 110.7083 110.7082 106.6737 105.2225 111.5535 111.5523 111.181 111.182 106.2562 105.1884 111.2955 111.2964 111.2863 111.2852 106.5832 111.0837 127.5112 121.4051 111.1067 128.5492 120.3441 117.778 120.7059 121.5161 119.2659 120.9833 119.7507 122.4089 116.2658 121.3253 119.8816 119.1593 120.959 109.8746 115.7501 134.3753 104.8352 105.4526 105.452 114.2947 114.2959 111.4445 105.1845 109.5067 109.5072 112.6274 112.629 107.3479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 14 14 13 13 13 13 13 25 25 11 11 25 25 15 15 13 13 13 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 18 18 19 19 4 4 20 20 21 21 5 5 9 9 5 5 8 8 6 6 7 7 7 7 22 22 8 8 23 23 2 2 9 9 1 1 1 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 14 14 14 11 11 11 11 13 13 13 13 13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 2 3 15 26 27 9 12 9 12 1 3 1 3 1 2 14 28 29 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 22 11 22 12 23 12 23 2 12 2 12 11 24 11 24 10 24 10 24 3 28 29 3 28 29 3 28 29 179.9991 -0.0003 0.0036 -120.9804 120.9887 -0.0141 179.989 179.9985 0.0016 179.9891 -0.0116 -0.0232 179.9761 -0.0033 179.9974 0.0053 -121.2649 121.2777 0.0016 -120.6681 120.6719 -120.9626 118.3677 -0.2923 120.9656 0.2959 -118.3641 -0.0026 -120.6367 120.6308 120.9533 0.3192 -118.4133 -120.9583 118.4075 -0.3249 0.0 -179.9981 120.9143 -59.0838 -120.9134 59.0885 0.0027 -179.999 120.6429 -59.3587 -120.6381 59.3602 -0.0018 179.9998 179.9965 -0.002 179.9966 -0.0052 -0.0013 179.9969 -179.9963 0.0033 0.0019 -179.9985 -179.9919 0.0047 0.0099 -179.9934 0.0014 -179.9971 -179.9981 0.0034 179.992 -0.0095 -0.0049 179.9936 -0.0054 119.2023 -119.2146 114.9539 -125.8385 -4.2553 -114.9644 4.2433 125.8264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6335 LenP2D= 21241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.31D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00416 0.01018 0.01295 0.01350 0.01503 0.01574 0.01576 0.01781 0.01866 0.01995 0.02018 0.02126 0.02134 0.02154 0.02166 0.03083 0.03245 0.04426 0.04739 0.04866 0.05079 0.05193 0.05606 0.05814 0.05834 0.07409 0.07500 0.08296 0.08417 0.09645 0.10284 0.10576 0.11198 0.11217 0.11831 0.14754 0.16000 0.16028 0.16182 0.20608 0.22065 0.22641 0.23154 0.23687 0.24130 0.24460 0.24753 0.25398 0.26949 0.27202 0.27520 0.30841 0.31669 0.32089 0.32695 0.32761 0.33043 0.33122 0.33178 0.33198 0.33312 0.33486 0.33498 0.33784 0.33810 0.34009 0.34976 0.35143 0.35285 0.37974 0.40177 0.41703 0.43408 0.43527 0.43868 0.45726 0.46430 0.48898 0.52305 0.63574 RFO step: Lambda=-5.06485405D-06. 1 2 3 0.00228403 0.00000126 0.00000000 0.00000072 0.00000014 0.00000014 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 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 A53 A54 A55 A56 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 D77 D78 D79 D80 D81 2.70690 2.82449 2.68607 2.59849 1.92979 2.47360 2.82548 2.96494 2.96670 2.08635 2.08635 2.87475 2.09178 2.09178 2.87478 2.09258 2.09257 2.67565 2.66311 2.66842 2.68297 2.06718 2.66531 2.07204 2.68835 2.07478 2.97088 2.08364 2.08365 2.08803 2.08806 1.82926 2.23588 2.04729 2.00001 1.86453 1.87324 1.93162 1.93162 1.93130 1.93127 1.86562 1.83283 1.94933 1.94919 1.93940 1.93965 1.85550 1.82833 1.94603 1.94602 1.94462 1.94457 1.85644 1.94157 2.21968 2.12194 1.94881 2.24658 2.08779 2.06749 2.13672 2.07897 2.08874 2.10797 2.08648 2.13336 2.04928 2.10054 2.09987 2.09275 2.09056 1.94485 2.06149 2.27684 1.82107 1.87636 1.87642 1.98014 1.98014 1.92115 1.84842 1.91439 1.91430 1.95140 1.95149 1.88373 3.14081 -0.00054 0.00101 -2.10660 2.10865 -0.00025 3.14103 -3.14029 0.00099 -3.13990 0.00141 0.00017 3.14149 -0.00024 -3.14155 0.00088 -2.10768 2.10950 0.00052 -2.10330 2.10457 -2.10859 2.07078 -0.00454 2.10959 0.00577 -2.06955 -0.00049 -2.10602 2.10498 2.10882 0.00329 -2.06890 -2.10978 2.06787 -0.00431 -0.00037 3.14150 2.11000 -1.03132 -2.11070 1.03116 0.00028 -3.14153 2.10674 -1.03506 -2.10615 1.03523 0.00006 -3.14134 3.14140 -0.00001 3.14137 -0.00032 0.00008 3.14157 -3.14136 0.00016 0.00000 3.14153 3.14112 -0.00015 -0.00038 3.14154 -0.00008 -3.14159 3.14158 0.00007 -3.14113 0.00038 0.00015 -3.14152 -0.00117 2.08322 -2.08550 2.03570 -2.16310 -0.04863 -2.03810 0.04629 2.16076 -0.00066 0.00043 0.00080 0.00039 -0.00019 0.00028 0.00004 0.00008 -0.00001 -0.00004 -0.00004 -0.00002 -0.00007 -0.00007 0.00001 -0.00005 -0.00005 -0.00003 0.00014 -0.00012 0.00015 -0.00012 0.00024 -0.00011 0.00014 -0.00011 -0.00041 -0.00008 -0.00008 -0.00002 -0.00003 0.00041 0.00028 -0.00004 -0.00024 0.00007 -0.00013 0.00005 0.00005 0.00004 0.00004 -0.00006 0.00014 -0.00003 -0.00003 -0.00005 -0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00012 0.00003 0.00009 0.00007 0.00000 -0.00007 0.00009 -0.00014 0.00005 0.00002 -0.00014 0.00012 0.00060 -0.00034 -0.00026 0.00013 0.00002 -0.00015 -0.00002 -0.00031 0.00032 -0.00032 0.00011 0.00011 0.00005 0.00005 -0.00001 0.00015 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -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 0.00000 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 -0.00004 -0.00004 -0.00004 0.00004 0.00003 0.00004 0.00024 -0.00045 0.00083 0.00012 -0.00020 0.00005 -0.00018 -0.00004 0.00000 0.00005 0.00005 0.00000 0.00008 0.00008 0.00009 0.00006 0.00006 0.00052 0.00013 -0.00020 0.00024 -0.00011 0.00057 0.00007 -0.00028 -0.00001 -0.00012 0.00005 0.00005 0.00006 0.00006 0.00024 0.00068 0.00003 -0.00070 0.00025 -0.00004 0.00005 0.00004 0.00014 0.00013 -0.00032 0.00018 0.00006 0.00006 0.00006 0.00005 -0.00039 0.00010 0.00010 0.00009 0.00000 0.00001 -0.00029 -0.00015 0.00027 -0.00012 -0.00009 0.00019 -0.00010 0.00017 -0.00048 0.00030 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0.00025 0.00029 0.00062 0.00080 -0.00051 -0.00047 0.00004 0.00004 0.00008 -0.00009 -0.00016 0.00026 0.00064 -0.00007 -0.00014 -0.00013 -0.00001 -0.00001 0.00002 0.00009 -0.00010 -0.00003 -0.00003 -0.00011 0.00019 -0.00004 0.00045 0.00027 0.00027 0.00029 0.00024 0.00024 0.00025 0.00036 0.00035 0.00037 -0.00026 -0.00044 -0.00011 -0.00011 -0.00028 0.00005 -0.00047 -0.00065 -0.00032 -0.00018 -0.00015 -0.00008 -0.00005 -0.00029 -0.00026 0.00016 0.00013 0.00007 0.00004 0.00026 0.00023 0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00006 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00008 -0.00008 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00028 -0.00038 -0.00022 -0.00096 -0.00107 -0.00091 0.00037 0.00026 0.00043 2.70547 2.82564 2.68729 2.59908 1.92953 2.47388 2.82562 2.96518 2.96665 2.08621 2.08622 2.87466 2.09156 2.09157 2.87477 2.09242 2.09241 2.67536 2.66327 2.66825 2.68312 2.06696 2.66552 2.07174 2.68872 2.07450 2.96972 2.08342 2.08343 2.08796 2.08797 1.83057 2.23634 2.04743 1.99942 1.86457 1.87278 1.93193 1.93196 1.93141 1.93141 1.86520 1.83328 1.94928 1.94914 1.93920 1.93946 1.85553 1.82845 1.94580 1.94579 1.94480 1.94474 1.85641 1.94119 2.21975 2.12225 1.94908 2.24655 2.08756 2.06772 2.13624 2.07923 2.08871 2.10726 2.08721 2.13498 2.04842 2.09979 2.10034 2.09301 2.08984 1.94512 2.06063 2.27743 1.81980 1.87634 1.87641 1.98039 1.98043 1.92177 1.84922 1.91388 1.91383 1.95144 1.95153 1.88381 3.14072 -0.00070 0.00127 -2.10596 2.10857 -0.00039 3.14089 -3.14030 0.00098 -3.13988 0.00151 0.00007 3.14146 -0.00027 3.14153 0.00108 -2.10771 2.10995 0.00080 -2.10303 2.10486 -2.10835 2.07102 -0.00429 2.10995 0.00613 -2.06918 -0.00075 -2.10646 2.10487 2.10871 0.00300 -2.06885 -2.11025 2.06722 -0.00463 -0.00055 3.14134 2.10992 -1.03137 -2.11099 1.03090 0.00044 -3.14140 2.10681 -1.03503 -2.10589 1.03546 0.00007 -3.14130 3.14139 0.00001 3.14134 -0.00029 0.00007 -3.14155 -3.14133 0.00019 0.00000 3.14152 3.14110 -0.00017 -0.00046 3.14145 -0.00010 -3.14159 3.14156 0.00007 -3.14110 0.00039 0.00019 -3.14151 -0.00145 2.08283 -2.08572 2.03473 -2.16417 -0.04954 -2.03773 0.04655 2.16118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000798 0.000141 0.008976 0.002284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.018437e-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 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 14 14 14 15 15 13 14 11 13 25 13 15 5 6 16 17 7 18 19 8 20 21 8 9 10 11 22 12 23 12 24 15 26 27 28 29 1.4324 1.4947 1.4214 1.3751 1.0212 1.309 1.4952 1.569 1.5699 1.104 1.1041 1.5213 1.1069 1.1069 1.5213 1.1073 1.1073 1.4159 1.4093 1.4121 1.4198 1.0939 1.4104 1.0965 1.4226 1.0979 1.5721 1.1026 1.1026 1.1049 1.105 -DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 A53 A54 A55 A56 13 11 11 13 13 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 8 6 6 7 7 7 11 8 8 12 2 2 9 10 10 11 1 1 2 1 1 1 15 15 26 3 3 3 14 14 28 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 25 25 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 8 9 9 7 10 10 11 22 22 12 23 23 9 12 12 11 24 24 2 3 3 15 26 27 26 27 27 14 28 29 28 29 29 104.8089 128.1068 117.3011 114.5921 106.8298 107.3286 110.6737 110.6739 110.6554 110.6536 106.8922 105.0137 111.6883 111.6804 111.1197 111.1338 106.3121 104.7554 111.4991 111.4985 111.4186 111.4159 106.3663 111.2436 127.1783 121.5782 111.6588 128.7194 119.6218 118.4583 122.4252 119.1165 119.6757 120.7776 119.5467 122.2327 117.4151 120.3521 120.3139 119.906 119.7802 111.4316 118.1148 130.4536 104.3397 107.5077 107.5107 113.4538 113.4536 110.074 105.9067 109.6864 109.6813 111.8072 111.8121 107.9298 -DE/DX = 0.0004|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 D77 D78 D79 D80 14 14 13 13 13 13 13 25 25 11 11 25 25 15 15 13 13 13 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 18 18 19 19 4 4 20 20 21 21 5 5 9 9 5 5 8 8 6 6 7 7 7 7 22 22 8 8 23 23 2 2 9 9 1 1 1 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 13 13 14 14 14 11 11 11 11 13 13 13 13 13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 2 3 15 26 27 9 12 9 12 1 3 1 3 1 2 14 28 29 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 22 11 22 12 23 12 23 2 12 2 12 11 24 11 24 10 24 10 24 3 28 29 3 28 29 3 28 179.9554 -0.0309 0.058 -120.6992 120.8165 -0.0145 179.9676 -179.9256 0.0566 -179.9032 0.0809 0.0099 179.994 -0.014 180.0027 0.0507 -120.7609 120.8653 0.0299 -120.5101 120.5828 -120.813 118.6469 -0.2601 120.8708 0.3307 -118.5763 -0.028 -120.6662 120.6065 120.8265 0.1883 -118.539 -120.8817 118.4801 -0.2472 -0.0211 179.9945 120.894 -59.0904 -120.9344 59.0812 0.0158 -179.9963 120.7074 -59.3048 -120.6735 59.3144 0.0034 -179.9857 179.9888 -0.0003 179.9875 -0.0183 0.0045 -180.0012 -179.9868 0.0093 0.0003 179.9963 179.9729 -0.0087 -0.0216 179.9968 -0.0045 -179.9996 179.9994 0.0043 -179.9736 0.0215 0.0089 -179.996 -0.0671 119.3596 -119.4903 116.6369 -123.9364 -2.7863 -116.7745 2.6522 -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 = 0.0|-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|-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|-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 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:4,6,5,10,12,15,14,9,8,7,11,13,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s2s9;s10s11;s1s2s3;s1;s3s14;s4;s4;s5;s5;s6;s6;s9;s10;s12;s2;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299451 0.000000 2.315757 2.487159 0.000000 8.175936 6.141081 6.621260 0.000000 6.915985 5.073939 5.179683 1.549666 0.000000 7.919925 5.700712 6.760477 1.551189 2.499048 0.000000 5.760961 3.727043 4.375413 2.425130 1.502388 2.408176 0.000000 6.453131 4.210143 5.463980 2.425426 2.408241 1.501914 1.417744 0.000000 4.393721 2.489605 3.042230 3.782961 2.590905 3.723223 1.385720 2.444926 0.000000 6.005489 3.708017 5.531612 3.788364 3.717820 2.602889 2.433065 1.386812 2.840463 0.000000 3.684349 1.429967 3.153648 4.766612 3.834616 4.270788 2.394423 2.782301 1.410912 2.432808 0.000000 4.678274 2.410249 4.533507 4.777887 4.278497 3.847569 2.788839 2.406933 2.457395 1.402833 1.408009 0.000000 1.422331 1.386825 1.311202 6.784156 5.497891 6.619660 4.384395 5.190172 3.003828 4.933805 2.510819 3.730523 0.000000 1.467021 3.558485 2.411492 8.938012 7.547389 8.896875 6.595197 7.489367 5.211985 7.226050 4.816344 5.967963 2.310376 0.000000 2.392570 3.644708 1.484051 8.034858 6.553451 8.237115 5.843162 6.947910 4.523977 6.974066 4.561252 5.898056 2.264450 1.551385 0.000000 8.836104 6.841682 7.225541 1.101778 2.195938 2.197450 3.185365 3.185677 4.486870 4.493608 5.489669 5.500995 7.444128 9.555460 8.606037 0.000000 8.835982 6.841632 7.225627 1.101785 2.195942 2.197454 3.185391 3.185716 4.486880 4.493654 5.489669 5.501026 7.444104 9.555376 8.606058 1.767610 0.000000 7.020018 5.355561 5.145264 2.209309 1.105120 3.263970 2.162928 3.166801 2.940035 4.402335 4.242436 4.837317 5.612552 7.523543 6.431853 2.936761 2.345026 0.000000 7.020231 5.355688 5.145192 2.209293 1.105118 3.263984 2.162940 3.166804 2.940078 4.402340 4.242498 4.837342 5.612641 7.523701 6.431868 2.345002 2.936732 1.768144 0.000000 8.472812 6.236568 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1.569911 2.528561 0.000000 5.822076 3.752239 4.358935 2.452040 1.521250 2.430836 0.000000 6.517252 4.247741 5.446664 2.448555 2.424836 1.521270 1.415892 0.000000 4.431244 2.487741 3.002440 3.832094 2.625117 3.769400 1.409258 2.465875 0.000000 6.047884 3.731691 5.502829 3.837730 3.755071 2.644909 2.444405 1.412068 2.851939 0.000000 3.703472 1.421408 3.103974 4.833805 3.883756 4.336452 2.430764 2.827565 1.419769 2.457354 0.000000 4.712276 2.430292 4.501698 4.834061 4.320619 3.898049 2.810195 2.440342 2.465929 1.410419 1.422611 0.000000 1.432427 1.375062 1.308975 6.858891 5.556221 6.691443 4.433524 5.239392 3.029583 4.961669 2.514673 3.748858 0.000000 1.494657 3.576809 2.448590 9.002042 7.589716 8.968655 6.639256 7.541985 5.233280 7.268452 4.831804 6.006504 2.319549 0.000000 2.422706 3.616092 1.495181 8.040274 6.538875 8.249930 5.831674 6.941718 4.493091 6.963150 4.529286 5.887167 2.254394 1.572120 0.000000 8.921569 6.894514 7.234896 1.104046 2.214435 2.215025 3.211950 3.208816 4.535297 4.543282 5.555618 5.556722 7.518087 9.616853 8.610177 0.000000 8.922863 6.895162 7.235461 1.104051 2.214440 2.215005 3.212365 3.209194 4.535740 4.543677 5.556113 5.557167 7.518903 9.618385 8.611075 1.773757 0.000000 7.084480 5.382219 5.137836 2.229487 1.106920 3.293975 2.180127 3.182315 2.969539 4.436198 4.284597 4.874665 5.666808 7.558636 6.412655 2.958079 2.367844 0.000000 7.083663 5.382319 5.137650 2.229391 1.106925 3.294415 2.180308 3.182720 2.969711 4.436718 4.284918 4.875165 5.666521 7.557354 6.411963 2.367696 2.957616 1.771678 0.000000 8.558364 6.296038 7.421947 2.228240 3.293552 1.107344 3.189608 2.184219 4.455529 3.001154 4.897908 4.308887 7.285482 9.567413 8.901908 2.365190 2.955990 4.198238 3.806348 0.000000 8.558862 6.295928 7.421673 2.228229 3.293121 1.107339 3.189360 2.184180 4.455213 3.001162 4.897677 4.308753 7.285484 9.568092 8.901940 2.956321 2.365148 3.805219 4.198221 1.772976 0.000000 4.151528 2.721372 2.252395 4.378643 2.929357 4.629205 2.199053 3.468101 1.093904 3.945611 2.173429 3.449715 2.725415 4.660520 3.674990 5.008000 5.008427 3.019401 3.019332 5.336244 5.335884 0.000000 6.879042 4.601141 6.537641 4.376950 4.611176 2.934940 3.444746 2.186491 3.948369 1.096476 3.447541 2.171818 5.900718 8.175619 7.976732 5.009766 5.010087 5.315104 5.315690 3.038665 3.038817 5.041956 0.000000 4.676313 2.640511 4.999549 5.870505 5.417618 4.810924 3.908108 3.435916 3.457634 2.176892 2.186504 1.097927 4.013398 6.096254 6.255345 6.574816 6.575263 5.956236 5.956775 5.116274 5.116179 4.350030 2.498531 0.000000 2.358436 1.021202 3.274624 6.920231 5.959893 6.294703 4.526769 4.775070 3.384119 3.976394 2.096378 2.569514 2.025437 3.815205 4.232138 7.624941 7.625859 6.280826 6.280692 6.757719 6.757953 3.730975 4.662485 2.331589 0.000000 2.107444 4.219629 3.202353 9.673913 8.268810 9.627908 7.321140 8.199882 5.927594 7.888965 5.490719 6.611377 3.052442 1.102613 2.251037 10.205699 10.363316 8.326386 8.130272 10.137541 10.295278 5.367019 8.767544 6.637190 4.356620 0.000000 2.107490 4.220777 3.203332 9.677575 8.272203 9.631309 7.324255 8.202974 5.930232 7.891582 5.492742 6.613412 3.053317 1.102622 2.251041 10.365319 10.211302 8.135200 8.328130 10.297706 10.141864 5.369558 8.770099 6.638664 4.357540 1.807238 0.000000 3.184588 4.306963 2.137648 8.307773 6.784308 8.625464 6.213380 7.382518 4.944571 7.497740 5.119249 6.486903 3.005285 2.232278 1.104940 8.932550 8.754071 6.476870 6.716269 9.373143 9.202459 4.055618 8.526314 6.902772 4.948171 3.016216 2.421939 0.000000 3.185571 4.307574 2.137593 8.305193 6.781771 8.623522 6.211498 7.380979 4.943204 7.496942 5.118950 6.486749 3.005924 2.232350 1.104954 8.750517 8.930532 6.714212 6.473557 9.200727 9.371211 4.053898 8.525666 6.903233 4.949013 2.422080 3.015614 1.787046 0.000000 1.6071342 0.2831897 0.2426159 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= 176 176 176 177 177 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6324 LenP2D= 21174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.56D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -649.269724134949 -649.284593581939 -0.014869446990 -649.453489784555 -0.168896202617 -649.440109188785 0.013380595771 -649.529381139344 -0.089271950559 -649.535249161587 -0.005868022244 -649.535720576014 -0.000471414427 -649.535806028485 -0.000085452471 -649.535809448935 -0.000003420449 -649.535968575819 -0.000159126884 -649.535968815621 -0.000000239803 -649.535968829940 -0.000000014318 -649.535968918716 -0.000000088777 -649.535968935638 -0.000000016922 -649.535968936390 -0.000000000752 -649.535968936412 -0.000000000021 -649.535968936420 -0.000000000009 -649.535968936 17 6.467419543816e+02 -3.376951215884e+03 1.148605566301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.75607447e-01 1.48704979e-01 6.82556285e-03 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005946834 0.016429128 0.000082562 0.002075497 -0.017659316 -0.000204791 0.018755127 0.002252649 -0.000244042 0.007722927 -0.005555765 -0.000167420 -0.002288047 -0.009687508 -0.000059543 0.009178968 0.004166004 -0.000079429 0.012457531 0.006459167 -0.000113405 0.002034557 -0.014730244 -0.000177653 -0.011241250 -0.005561404 0.000092206 -0.002892319 0.010988469 0.000144678 -0.018865098 0.006032652 0.000329462 0.004205137 0.001819115 -0.000031304 -0.005208234 0.005651044 0.000142339 -0.010129677 0.004210080 0.000168033 0.001138024 -0.008381782 -0.000071703 0.001056898 -0.000732155 -0.000922840 0.001080136 -0.000747840 0.000875945 -0.000785096 -0.001074394 0.000610111 -0.000784716 -0.001076993 -0.000614302 0.001615087 0.001285648 -0.000898226 0.001637104 0.001265193 0.000881615 -0.003953089 0.002193712 0.000076891 0.003373843 0.004506647 -0.000000380 -0.004916390 0.005937609 0.000129297 -0.000747487 -0.004176843 -0.000037647 -0.005102348 -0.003649817 -0.000113516 -0.005110007 -0.003657664 0.000179554 -0.000155141 0.001772140 -0.001683869 -0.000098774 0.001722467 0.001707377 0.018865098 0.005751865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.540744199584 -649.540865172685 -0.000120973102 -649.540852557514 0.000012615171 -649.540869675762 -0.000017118248 -649.540987761201 -0.000118085439 -649.540987223904 0.000000537297 -649.540988131519 -0.000000907615 -649.540988178353 -0.000000046834 -649.540988206624 -0.000000028272 -649.540988206906 -0.000000000282 -649.540988206927 -0.000000000021 -649.540988206943 -0.000000000016 -649.540988207 12 6.463382774376e+02 -3.365213463666e+03 1.142983939339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 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2.913093 2.466570 2.503800 2.562756 2.622632 2.612687 2.994799 2.680524 2.745775 2.740389 2.972009 2.971705 2.912414 2.637288 2.939207 3.889304 3.749933 2.954260 3.018423 5.249883 57.410553 57.400577 57.407566 57.415986 57.407867 57.381319 57.405274 57.405299 57.383765 57.390161 57.393367 57.387369 80.071954 80.070553 105.843966 6.463382774376D+02 PT721.500S 2018-04-16T10:43:55.000+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 22 23 24 25 26 27 28 29 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.305202 -0.460854 -0.145180 -0.450082 -0.561177 -0.553281 0.306482 0.254579 -0.544877 -0.389084 0.508501 -0.501540 0.217439 -0.315069 -0.465273 0.224814 0.224807 0.230712 0.230716 0.225962 0.225959 0.324320 0.242988 0.227317 0.329777 0.229314 0.229324 0.229295 0.229313 0.00000 -9.94566 -9.93158 -9.89891 -9.89695 -9.89678 -9.89315 -9.89043 -9.88894 -9.88857 -9.88432 -0.98952 -0.87518 -0.82050 -0.77703 -0.72604 -0.68630 -0.67315 -0.63947 -0.61940 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85927 0.95370 0.89994 0.95131 1.12957 1.32000 0.19133 0.37927 0.49151 1.15902 0.83127 0.81548 0.73606 0.96476 0.98354 1.20364 0.10911 0.16771 0.47684 1.15978 0.83036 0.88054 0.76385 0.99183 0.95605 0.96610 0.19044 0.09568 0.31861 1.17432 0.81426 0.72404 0.62752 0.86786 0.84999 0.92632 0.12476 0.09783 0.24025 1.17427 0.81420 0.72322 0.65461 0.84935 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0.18146 0.51574 0.25646 0.51573 0.25647 0.51424 0.25532 0.51423 0.25533 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.308344 -0.447424 -0.153244 -0.447152 -0.555507 -0.546241 0.296798 0.242342 -0.535687 -0.378311 0.485400 -0.483546 0.219979 -0.305103 -0.463568 0.222870 0.222841 0.229083 0.229059 0.224899 0.224903 0.326791 0.236228 0.219158 0.327285 0.227800 0.227801 0.230446 0.230443 0.00000 -4.45756849e-01 9.07818463e-02 5.27076979e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1330 0.2307 0.0134 1.1563 -68.9377 -82.3334 -90.6291 3.3459 -0.2370 0.0423 11.6957 -1.7001 -9.9957 3.3459 -0.2370 0.0423 -63.5392 27.4394 3.9141 1.4323 -29.3940 1.3193 -6.3364 -3.3381 1.4627 0.3669 -4268.2295 -880.5561 -127.6695 167.2052 28.6184 9.2413 -3.9525 30.6915 -4.0039 -933.8605 -788.0572 -180.9117 -3.4143 10.4122 -3.1476 0 -649.5409882 5.508E-9 2.189E-4 8.6955003,-1.2639472,-7.4315531,2.487609,-0.1762048,0.031461 C01 [X(C12H14N2O1)] -0.4457568 0.0907818 0.0052708 @ 0.000992668 -0.000402281 -0.000009628 -0.000374217 0.000782392 0.000019827 -0.000212952 -0.000338622 -0.000000963 0.000128530 -0.000066498 0.000001144 -0.000021208 0.000094205 -0.000002658 -0.000066155 0.000075648 -0.000001732 -0.000044870 -0.000046784 0.000001535 0.000097301 0.000021933 0.000000740 0.000081966 0.000032445 -0.000006614 0.000179234 0.000064015 -0.000002800 0.000236506 -0.000421428 -0.000008387 -0.000075222 0.000148842 0.000005044 -0.000533982 0.000600062 0.000002681 -0.000580141 -0.000546992 0.000009414 -0.000223497 0.000504739 -0.000001454 0.000032991 -0.000008599 0.000076773 0.000034415 -0.000010380 -0.000082636 0.000003918 0.000043598 -0.000055070 0.000005287 0.000039825 0.000059067 0.000003832 -0.000031383 0.000048638 -0.000001161 -0.000031818 -0.000044989 0.000145716 0.000033697 0.000002126 0.000035207 -0.000157183 -0.000001992 -0.000030328 -0.000131892 -0.000000121 -0.000041589 -0.000209602 -0.000002369 0.000066133 -0.000017163 0.000044237 0.000062220 -0.000014993 -0.000054713 0.000051397 -0.000003312 -0.000016833 0.000048000 -0.000002470 0.000021732 188.1411999999999 AuxInfo=1/0/N:4,6,5,10,12,15,14,9,8,7,11,13,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s2s9;s10s11;s1s2s3;s1;s3s14;s4;s4;s5;s5;s6;s6;s9;s10;s12;s2;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000294117 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:4,6,5,10,12,15,14,9,8,7,11,13,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s2s9;s10s11;s1s2s3;s1;s3s14;s4;s4;s5;s5;s6;s6;s9;s10;s12;s2;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22062.inp" -scrdir="/scratch/" chk=000294117-Freq.chk nprocshared=4 mem=3GB #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 000294117 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000990 0.000219 0.009599 0.003397 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.567551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.3502780075 178 416 178 54 54 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 29 29 29 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 0 188.1411999999999 AuxInfo=1/0/N:4,6,5,10,12,15,14,9,8,7,11,13,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s2s9;s10s11;s1s2s3;s1;s3s14;s4;s4;s5;s5;s6;s6;s9;s10;s12;s2;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319923 0.000000 2.352111 2.437192 0.000000 8.262784 6.195310 6.629567 0.000000 6.985190 5.107715 5.172037 1.568979 0.000000 8.005222 5.757850 6.766618 1.569911 2.528561 0.000000 5.822076 3.752239 4.358934 2.452041 1.521250 2.430836 0.000000 6.517253 4.247741 5.446664 2.448556 2.424836 1.521269 1.415892 0.000000 4.431244 2.487741 3.002439 3.832095 2.625117 3.769401 1.409258 2.465876 0.000000 6.047884 3.731691 5.502829 3.837730 3.755070 2.644909 2.444405 1.412067 2.851938 0.000000 3.703472 1.421408 3.103973 4.833805 3.883755 4.336452 2.430764 2.827565 1.419768 2.457354 0.000000 4.712277 2.430292 4.501698 4.834062 4.320619 3.898050 2.810195 2.440342 2.465929 1.410419 1.422611 0.000000 1.432427 1.375062 1.308975 6.858892 5.556221 6.691443 4.433524 5.239393 3.029582 4.961669 2.514673 3.748859 0.000000 1.494656 3.576808 2.448590 9.002041 7.589715 8.968654 6.639255 7.541985 5.233279 7.268451 4.831804 6.006503 2.319548 0.000000 2.422705 3.616091 1.495181 8.040274 6.538875 8.249929 5.831674 6.941718 4.493090 6.963150 4.529285 5.887167 2.254393 1.572120 0.000000 8.921569 6.894514 7.234896 1.104046 2.214435 2.215025 3.211951 3.208816 4.535298 4.543281 5.555618 5.556722 7.518087 9.616853 8.610177 0.000000 8.922864 6.895162 7.235461 1.104051 2.214441 2.215005 3.212365 3.209195 4.535741 4.543677 5.556114 5.557168 7.518904 9.618385 8.611075 1.773758 0.000000 7.084481 5.382220 5.137836 2.229486 1.106920 3.293974 2.180127 3.182315 2.969540 4.436197 4.284597 4.874665 5.666809 7.558636 6.412655 2.958079 2.367844 0.000000 7.083663 5.382319 5.137650 2.229391 1.106925 3.294415 2.180308 3.182720 2.969711 4.436717 4.284918 4.875165 5.666522 7.557354 6.411963 2.367697 2.957616 1.771678 0.000000 8.558364 6.296038 7.421946 2.228241 3.293552 1.107345 3.189609 2.184219 4.455529 3.001154 4.897908 4.308888 7.285483 9.567412 8.901908 2.365190 2.955990 4.198237 3.806348 0.000000 8.558861 6.295928 7.421672 2.228228 3.293120 1.107338 3.189360 2.184179 4.455213 3.001162 4.897677 4.308752 7.285484 9.568091 8.901939 2.956320 2.365148 3.805218 4.198220 1.772976 0.000000 4.151528 2.721373 2.252395 4.378643 2.929357 4.629205 2.199052 3.468102 1.093904 3.945611 2.173430 3.449716 2.725416 4.660520 3.674990 5.008000 5.008428 3.019401 3.019332 5.336244 5.335883 0.000000 6.879042 4.601141 6.537641 4.376951 4.611176 2.934940 3.444746 2.186491 3.948369 1.096477 3.447541 2.171818 5.900719 8.175619 7.976732 5.009766 5.010088 5.315104 5.315690 3.038666 3.038817 5.041957 0.000000 4.676314 2.640511 4.999549 5.870506 5.417618 4.810924 3.908108 3.435916 3.457633 2.176893 2.186503 1.097927 4.013397 6.096253 6.255344 6.574816 6.575264 5.956235 5.956775 5.116275 5.116179 4.350030 2.498531 0.000000 2.358436 1.021202 3.274624 6.920232 5.959893 6.294703 4.526769 4.775071 3.384118 3.976395 2.096378 2.569514 2.025436 3.815204 4.232137 7.624942 7.625860 6.280826 6.280693 6.757720 6.757953 3.730975 4.662486 2.331589 0.000000 2.107444 4.219629 3.202353 9.673912 8.268809 9.627908 7.321139 8.199882 5.927593 7.888964 5.490719 6.611377 3.052442 1.102613 2.251037 10.205699 10.363316 8.326386 8.130271 10.137540 10.295277 5.367019 8.767544 6.637189 4.356619 0.000000 2.107489 4.220776 3.203332 9.677575 8.272202 9.631308 7.324254 8.202974 5.930232 7.891582 5.492742 6.613412 3.053317 1.102621 2.251040 10.365318 10.211302 8.135200 8.328129 10.297706 10.141863 5.369558 8.770099 6.638664 4.357539 1.807238 0.000000 3.184588 4.306963 2.137648 8.307774 6.784308 8.625464 6.213380 7.382519 4.944571 7.497740 5.119249 6.486904 3.005285 2.232278 1.104940 8.932551 8.754071 6.476871 6.716269 9.373143 9.202459 4.055619 8.526315 6.902773 4.948171 3.016216 2.421939 0.000000 3.185570 4.307574 2.137594 8.305193 6.781771 8.623522 6.211498 7.380980 4.943204 7.496942 5.118950 6.486750 3.005925 2.232350 1.104954 8.750517 8.930533 6.714213 6.473557 9.200728 9.371210 4.053898 8.525666 6.903233 4.949013 2.422080 3.015614 1.787046 0.000000 C12H14N2O 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 0 188.1411999999999 AuxInfo=1/0/N:4,6,5,10,12,15,14,9,8,7,11,13,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s7;s8;s2s9;s10s11;s1s2s3;s1;s3s14;s4;s4;s5;s5;s6;s6;s9;s10;s12;s2;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6071343 0.2831897 0.2426159 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= 7021 NPrTT= 35868 LenC2= 6324 LenP2D= 21174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.56D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -649.289112756932 -649.301332183807 -0.012219426875 -649.459521800371 -0.158189616563 -648.961318600998 0.498203199373 -649.491545528040 -0.530226927042 -649.539987859072 -0.048442331032 -649.540807355126 -0.000819496055 -649.540855689545 -0.000048334419 -649.540872411293 -0.000016721747 -649.540989273669 -0.000116862377 -649.540989416674 -0.000000143005 -649.540989500451 -0.000000083777 -649.540989633342 -0.000000132891 -649.540989655034 -0.000000021692 -649.540989655308 -0.000000000273 -649.540989655386 -0.000000000078 -649.540989655386 0.000000000000 -649.540989655 17 6.463382859181e+02 -3.365213522936e+03 1.142983969355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782541. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.44D-15 1.11D-09 XBig12= 3.54D+02 1.08D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.20D+02 3.13D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 3.95D-01 5.16D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 1.52D-04 1.23D-03. 60 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 3.80D-08 2.24D-05. 9 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 4.15D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 1.07D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.774 -7.331 149.045 -0.008 0.010 78.366 339.809 -13.839 306.308 -0.037 0.040 126.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1306S 2018-04-16T10:49:31.000+02:00 -18.79475 -14.03888 -13.97859 -10.01214 -9.95787 -9.94566 -9.93158 -9.89891 -9.89695 -9.89678 -9.89315 -9.89043 -9.88894 -9.88857 -9.88432 -0.98952 -0.87518 -0.82050 -0.77704 -0.72604 -0.68630 -0.67315 -0.63947 -0.61940 -0.58054 -0.56860 -0.52947 -0.51331 -0.50828 -0.46733 -0.44721 -0.44542 -0.41909 -0.41160 -0.40551 -0.39294 -0.38126 -0.37039 -0.36976 -0.35667 -0.35208 -0.34697 -0.31959 -0.30916 -0.30686 -0.29829 -0.29588 -0.28839 -0.28250 -0.24963 -0.21795 -0.20830 -0.20606 -0.17245 -0.02869 -0.02307 0.02628 0.03080 0.06267 0.09086 0.09529 0.09930 0.10587 0.10956 0.11096 0.11746 0.12804 0.14169 0.14292 0.14552 0.15320 0.16651 0.17016 0.18711 0.19017 0.20043 0.21249 0.23161 0.23608 0.24220 0.24335 0.24775 0.25128 0.25586 0.25943 0.26837 0.27520 0.29245 0.29666 0.30254 0.30310 0.31991 0.32418 0.32999 0.33704 0.33921 0.35155 0.36142 0.36380 0.36884 0.36894 0.37908 0.38533 0.39926 0.40631 0.40794 0.42672 0.43124 0.43960 0.44302 0.45717 0.46147 0.47308 0.48544 0.49279 0.52167 0.52407 0.52456 0.56078 0.58068 0.61682 0.62817 0.62876 0.65227 0.68288 0.69769 0.72129 0.74643 0.75260 0.78410 0.78632 0.79635 0.84764 0.87855 0.90878 0.91705 0.93364 0.93799 0.95853 0.96617 0.97380 0.99085 1.01696 1.03009 1.03130 1.04823 1.06410 1.13469 1.13797 1.15341 1.16016 1.18291 1.20359 1.20627 1.21224 1.26642 1.29924 1.39996 1.43069 1.47523 1.49815 1.52462 1.73208 22.30749 22.41729 22.50485 22.56148 22.58353 22.58984 22.60813 22.63954 22.69767 22.70758 22.74379 22.82074 31.50405 31.53625 41.52089 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.308342 -0.447431 -0.153254 -0.447165 -0.555516 -0.546241 0.296785 0.242382 -0.535712 -0.378318 0.485416 -0.483535 0.219988 -0.305112 -0.463562 0.222873 0.222845 0.229086 0.229061 0.224892 0.224904 0.326790 0.236233 0.219158 0.327285 0.227803 0.227801 0.230447 0.230440 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 O N N C C C C C C C C C C C C -0.308342 -0.120146 -0.153254 -0.001448 -0.097369 -0.096445 0.296785 0.242382 -0.208922 -0.142085 0.485416 -0.264377 0.219988 0.150493 -0.002675 0.00000 4.46355505e-01 8.78490100e-02 1.81103243e-03 2.20773834e+02 -7.33061190e+00 1.49044890e+02 -8.03265699e-03 1.00609838e-02 7.83660214e+01 -127.5337 -4.4518 -3.9074 -1.5244 0.0007 0.0009 0.0010 52.6877 53.4555 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 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 -127.5192 52.3603 53.2781 61.5685 95.2652 132.9120 187.7970 241.3266 253.1759 286.6743 322.1828 412.1268 430.7583 523.9202 552.8306 565.9880 585.0982 637.4111 678.2491 704.2881 704.7284 744.4778 749.7650 775.8832 796.6068 810.5062 817.7051 867.8593 901.3289 906.5286 916.6469 931.8960 934.7597 942.8540 964.6171 990.7005 1031.5847 1041.5524 1083.2694 1102.8400 1144.4688 1152.8955 1158.6784 1191.4658 1200.2488 1200.6512 1211.4445 1218.6212 1238.3630 1268.9874 1284.8400 1299.6399 1301.6871 1306.7453 1315.5522 1387.4685 1443.8501 1458.3035 1465.1615 1478.1018 1487.4117 1490.2768 1494.6912 1528.5692 1603.5035 1628.3916 1677.5587 2977.2224 2984.3975 3000.6119 3017.7027 3018.1797 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