Gaussian 09 GINC-KIMIK2032 CBGUSER 000286753 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 210.12529999999992 0 1 AuxInfo=1/0/N:16,10,8,12,11,14,15,7,13,9,5,6,4,2,3,1/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;;s1;s7;s1s4;s7;s8s9;s10;s5s6s12;s5;s6;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31661.inp" -scrdir="/scratch/" chk=000286753.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 14 14 15 15 16 7 9 4 4 9 13 14 13 15 8 10 11 17 11 12 18 19 13 20 16 21 16 22 23 1.4011 1.4042 1.221 1.2153 1.4542 1.3744 1.3564 1.3732 1.3583 1.3863 1.4461 1.4275 1.0756 1.3809 1.3429 1.1023 1.0792 1.4755 1.1012 1.405 1.0984 1.4032 1.098 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 3 13 13 1 1 8 7 7 11 1 1 4 7 7 12 8 8 9 10 10 13 5 5 6 5 5 16 6 6 16 14 14 15 1 4 4 4 5 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 15 15 15 16 16 16 9 3 9 9 14 15 8 10 10 11 17 17 4 11 11 12 18 18 9 19 19 13 20 20 6 12 12 16 21 21 16 22 22 15 23 23 104.7168 125.9858 116.0539 117.9603 117.4136 117.3331 110.542 116.3279 133.1301 107.2066 127.0659 125.7275 114.9793 111.3986 133.6222 123.6619 114.7014 121.6367 106.136 126.8643 126.9997 122.9727 122.2575 114.7698 124.0918 116.391 119.5172 121.8487 116.3223 121.829 121.9141 116.2463 121.8396 117.3987 121.2577 121.3436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 2 2 3 3 14 14 13 13 15 15 13 13 1 1 10 10 1 1 8 8 7 7 17 17 1 1 4 4 7 7 18 18 10 10 20 20 5 5 21 21 6 6 22 22 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 7 7 9 9 9 9 9 9 13 13 14 14 13 13 15 15 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 8 10 4 11 1 11 1 11 6 12 16 21 5 12 16 22 11 17 11 17 12 18 12 18 9 19 9 19 8 19 8 19 13 20 13 20 5 6 5 6 15 23 15 23 14 23 14 23 -0.0019 179.9975 179.9987 -0.0011 -179.9944 0.0054 0.006 -179.9943 -0.0019 -179.999 0.0025 -179.9995 0.0005 179.9974 0.0004 -179.9977 0.0041 180.0 -179.9951 0.0008 -0.1251 179.8812 179.8741 -0.1197 -0.0046 179.9983 179.9994 0.0024 0.0036 -179.9993 -179.9962 0.0009 -179.9968 0.0097 -0.0035 -179.997 -179.8924 0.1104 0.1016 -179.8956 -0.0017 179.998 -179.9996 0.0001 0.0001 -179.9995 179.9982 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 118 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5209 LenP2D= 17593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.53D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00975 0.01089 0.01478 0.01635 0.01641 0.01784 0.01849 0.01958 0.02016 0.02034 0.02037 0.02086 0.02088 0.02091 0.02129 0.02135 0.02162 0.02173 0.02844 0.06558 0.11461 0.15034 0.16000 0.16000 0.16004 0.16017 0.16034 0.18184 0.21508 0.22037 0.22181 0.22454 0.23169 0.23778 0.24947 0.24999 0.25066 0.25214 0.27970 0.31422 0.33461 0.33593 0.33868 0.33914 0.34561 0.35262 0.36174 0.36462 0.37214 0.39983 0.40658 0.42570 0.44039 0.45072 0.46246 0.48490 0.49075 0.49523 0.51516 0.53811 0.56283 0.68588 0.96467 RFO step: Lambda=-1.29802807D-05. 1 2 3 0.00177819 0.00000396 0.00000000 0.00000429 0.00000292 0.00000292 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.67806 2.63804 2.45993 2.44373 2.70433 2.60636 2.57684 2.60935 2.56846 2.65823 2.71426 2.69904 2.05563 2.63413 2.59510 2.07200 2.05287 2.76682 2.06904 2.67135 2.07044 2.67644 2.07090 2.06501 1.84689 2.18441 2.02325 2.07548 2.03443 2.03696 1.90166 2.07405 2.30748 1.88177 2.18570 2.21572 2.06277 1.94356 2.27686 2.18112 2.03372 2.06834 1.85090 2.24256 2.18972 2.14199 2.12182 2.01937 2.18325 2.02772 2.07222 2.13694 2.02508 2.12117 2.13627 2.02887 2.11805 2.03854 2.12359 2.12106 -0.00011 3.14143 -3.14146 0.00027 -3.13677 0.00464 -0.00456 3.13685 0.00002 -3.14149 -0.00001 3.14158 0.00001 3.14151 -0.00004 -3.14157 -0.00008 3.14158 3.14157 0.00005 0.00019 -3.14137 -3.14147 0.00016 0.00024 3.14159 -3.14142 -0.00008 -0.00033 3.14151 3.14144 0.00008 -3.14147 0.00010 0.00009 -3.14153 -3.14146 0.00022 0.00016 -3.14135 -0.00002 -3.14159 3.14158 0.00001 0.00005 -3.14157 3.14157 -0.00004 -0.00006 0.00056 -0.00038 -0.00019 0.00163 0.00010 0.00023 0.00010 0.00029 0.00009 0.00022 0.00066 0.00019 -0.00041 0.00018 -0.00013 0.00013 0.00008 -0.00009 0.00023 -0.00004 0.00026 -0.00004 0.00010 0.00038 0.00020 -0.00017 -0.00002 0.00000 -0.00007 -0.00034 0.00037 -0.00003 0.00015 -0.00003 -0.00012 0.00005 -0.00021 0.00016 -0.00003 0.00010 -0.00006 0.00002 -0.00003 0.00001 0.00012 -0.00007 -0.00006 0.00006 -0.00012 0.00006 0.00006 0.00003 -0.00009 0.00009 -0.00002 -0.00007 -0.00014 0.00006 0.00008 0.00001 0.00002 -0.00001 -0.00003 -0.00049 -0.00047 0.00044 0.00047 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00054 -0.00112 -0.00099 0.00641 0.00059 0.00025 0.00007 0.00058 0.00001 0.00005 0.00195 0.00059 -0.00147 0.00067 -0.00034 0.00034 -0.00019 -0.00023 0.00066 -0.00009 0.00044 -0.00011 0.00025 -0.00004 0.00193 -0.00141 -0.00053 -0.00044 -0.00036 -0.00037 0.00135 -0.00098 0.00021 0.00094 -0.00115 -0.00122 0.00076 0.00047 0.00001 0.00078 -0.00079 -0.00056 -0.00118 0.00174 0.00035 -0.00040 0.00005 0.00045 -0.00057 0.00012 0.00046 0.00018 -0.00063 0.00038 -0.00016 -0.00022 -0.00050 0.00014 0.00036 0.00008 0.00004 -0.00006 -0.00018 -0.00476 -0.00461 0.00440 0.00454 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00004 0.00000 0.00010 0.00005 0.00006 0.00008 0.00000 0.00002 -0.00015 -0.00001 -0.00011 0.00003 0.00021 0.00007 0.00007 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00026 -0.00028 -0.00024 -0.00027 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00043 0.00064 -0.00049 -0.00039 0.00001 -0.00021 0.00009 0.00000 0.00007 -0.00009 0.00045 0.00007 -0.00007 0.00002 -0.00042 -0.00003 0.00000 0.00037 0.00001 -0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00079 -0.00036 0.00026 0.00010 0.00027 0.00006 -0.00046 -0.00002 0.00048 0.00025 -0.00022 -0.00003 0.00032 -0.00087 0.00055 -0.00028 -0.00025 0.00052 0.00029 0.00025 -0.00055 0.00022 0.00008 -0.00029 -0.00020 0.00000 0.00020 -0.00011 0.00010 0.00001 0.00004 0.00004 -0.00008 -0.00006 0.00003 0.00004 0.00004 0.00006 -0.00008 -0.00019 -0.00005 0.00008 -0.00002 0.00011 0.00002 -0.00006 0.00000 0.00000 -0.00004 0.00005 0.00004 0.00000 0.00011 0.00000 0.00009 -0.00002 -0.00010 -0.00007 -0.00008 -0.00005 -0.00022 -0.00004 -0.00010 0.00008 0.00026 0.00008 0.00013 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00015 0.00006 0.00012 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00006 0.00117 -0.00161 -0.00138 0.00642 0.00038 0.00034 0.00007 0.00065 -0.00008 0.00050 0.00203 0.00051 -0.00145 0.00025 -0.00037 0.00034 0.00018 -0.00022 0.00060 -0.00010 0.00048 -0.00011 0.00025 0.00075 0.00158 -0.00113 -0.00041 -0.00017 -0.00030 -0.00083 0.00133 -0.00050 0.00046 0.00072 -0.00118 -0.00090 -0.00011 0.00101 -0.00026 0.00053 -0.00027 -0.00027 -0.00092 0.00119 0.00057 -0.00033 -0.00024 0.00025 -0.00056 0.00031 0.00035 0.00028 -0.00063 0.00043 -0.00012 -0.00030 -0.00056 0.00016 0.00039 0.00012 0.00010 -0.00015 -0.00037 -0.00480 -0.00453 0.00438 0.00465 0.00002 -0.00009 0.00000 0.00002 -0.00005 0.00007 0.00006 -0.00001 0.00016 0.00000 0.00019 0.00003 -0.00004 0.00000 -0.00008 -0.00003 -0.00037 -0.00005 -0.00021 0.00011 0.00046 0.00016 0.00021 -0.00010 0.00001 0.00001 -0.00004 -0.00003 -0.00011 -0.00022 -0.00012 -0.00023 0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00003 0.00003 0.00004 2.67800 2.63921 2.45832 2.44235 2.71076 2.60675 2.57718 2.60942 2.56911 2.65815 2.71476 2.70107 2.05614 2.63268 2.59535 2.07163 2.05322 2.76700 2.06882 2.67195 2.07035 2.67693 2.07078 2.06525 1.84764 2.18599 2.02212 2.07507 2.03426 2.03666 1.90083 2.07538 2.30698 1.88223 2.18642 2.21454 2.06187 1.94345 2.27787 2.18086 2.03425 2.06808 1.85063 2.24164 2.19092 2.14256 2.12149 2.01913 2.18350 2.02715 2.07253 2.13728 2.02536 2.12055 2.13669 2.02875 2.11775 2.03798 2.12375 2.12146 0.00001 3.14153 3.14158 -0.00009 -3.14158 0.00011 -0.00018 3.14151 0.00004 -3.14158 -0.00001 -3.14159 -0.00004 3.14157 0.00002 -3.14158 0.00007 3.14158 -3.14143 0.00008 0.00015 -3.14137 -3.14154 0.00013 -0.00013 3.14154 3.14155 0.00003 0.00014 -3.14152 -3.14154 -0.00002 -3.14146 0.00011 0.00005 -3.14156 -3.14157 0.00000 0.00004 -3.14158 -0.00001 3.14159 3.14157 -0.00001 0.00000 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001630 0.000231 0.005930 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.411420e-05 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 1 1 2 3 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 14 14 15 15 16 7 9 4 4 9 13 14 13 15 8 10 11 17 11 12 18 19 13 20 16 21 16 22 23 1.4172 1.396 1.3017 1.2932 1.4311 1.3792 1.3636 1.3808 1.3592 1.4067 1.4363 1.4283 1.0878 1.3939 1.3733 1.0965 1.0863 1.4641 1.0949 1.4136 1.0956 1.4163 1.0959 1.0928 -DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0016|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 2 2 3 13 13 1 1 8 7 7 11 1 1 4 7 7 12 8 8 9 10 10 13 5 5 6 5 5 16 6 6 16 14 14 15 1 4 4 4 5 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 15 15 15 16 16 16 9 3 9 9 14 15 8 10 10 11 17 17 4 11 11 12 18 18 9 19 19 13 20 20 6 12 12 16 21 21 16 22 22 15 23 23 105.8191 125.1574 115.9238 118.9164 116.564 116.7091 108.957 118.8344 132.2086 107.8172 125.2314 126.9514 118.188 111.3578 130.4542 124.9691 116.5236 118.5073 106.0489 128.4892 125.4619 122.7271 121.5714 115.7015 125.091 116.1796 118.7294 122.4374 116.0283 121.5343 122.399 116.2456 121.3554 116.7995 121.6727 121.5278 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 9 9 7 7 2 2 3 3 14 14 13 13 15 15 13 13 1 1 10 10 1 1 8 8 7 7 17 17 1 1 4 4 7 7 18 18 10 10 20 20 5 5 21 21 6 6 22 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 7 7 9 9 9 9 9 9 13 13 14 14 13 13 15 15 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 8 10 4 11 1 11 1 11 6 12 16 21 5 12 16 22 11 17 11 17 12 18 12 18 9 19 9 19 8 19 8 19 13 20 13 20 5 6 5 6 15 23 15 23 14 23 14 -0.0064 179.9908 180.0074 0.0158 -179.7239 0.2659 -0.2614 179.7285 0.001 -179.994 -0.0005 -180.0008 0.0004 179.9952 -0.0023 -179.9987 -0.0047 179.9995 -180.0014 0.0028 0.0108 -179.9871 -179.9928 0.0093 0.014 179.9998 180.0097 -0.0045 -0.0186 -180.005 -180.009 0.0046 -179.9929 0.0058 0.005 -179.9964 -179.9923 0.0124 0.009 -179.9863 -0.0012 180.0002 179.9991 0.0005 0.0027 180.0013 -180.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0005|-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 0 210.12529999999992 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0.09483 2.54055 0.44420 -0.02332 0.21378 -0.46173 3.04200 -0.68820 -0.00422 -0.09403 -0.03896 0.00631 -0.11181 -0.02778 0.05879 0.00867 0.03574 -0.05726 0.01105 -0.02542 0.04214 0.00149 0.10152 0.00488 0.00093 -0.00032 -0.00104 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85919 0.96267 0.89399 1.02014 1.17038 1.22676 0.21053 0.31007 0.44059 1.13261 0.85892 0.98261 0.91033 0.93733 1.34996 1.06008 0.17529 0.42280 0.35835 1.13262 0.85889 0.98498 0.90819 1.30594 0.99174 1.04756 0.38090 0.20416 0.35032 1.15945 0.83059 0.89926 0.53953 0.99413 0.99936 1.00666 0.08243 0.13110 0.29125 1.15979 0.83025 0.89386 0.74137 1.00882 1.09176 0.81776 0.02927 0.17261 0.28340 1.15975 0.83030 0.89063 0.73476 0.98570 1.11390 0.82726 0.00448 0.21302 0.28405 1.17446 0.81386 0.78166 0.33030 0.93303 0.77031 0.83297 -0.13880 -0.11260 0.20175 1.17430 0.81417 0.75173 0.52735 0.88781 0.96094 0.80334 0.03019 0.16923 0.25470 1.17436 0.81405 0.77949 0.26718 0.71662 0.89362 0.92622 -0.01422 0.00442 0.20863 1.17434 0.81397 0.75543 0.53969 0.89997 0.97432 0.76007 0.03841 0.12246 0.22303 1.17435 0.81417 0.75826 0.50334 0.96091 0.89814 0.77466 0.13636 0.06846 0.22290 1.17439 0.81396 0.75965 0.54731 0.90388 0.96674 0.74187 0.05513 0.06817 0.20953 1.17446 0.81405 0.78275 0.36152 0.93257 0.84754 0.76139 -0.04800 0.14694 0.21527 1.17445 0.81414 0.77545 0.47929 0.87912 0.97218 0.72574 0.10439 0.16638 0.20514 1.17445 0.81414 0.77509 0.47448 0.88070 0.96877 0.72787 0.10622 0.16483 0.20723 1.17436 0.81420 0.76170 0.46392 0.95449 0.91673 0.76045 0.15557 -0.09358 0.24317 0.51349 0.20697 0.50412 0.21260 0.50840 0.19853 0.50425 0.20030 0.51351 0.23204 0.51415 0.23282 0.51342 0.24403 -5.4664 -4.5885 0.0386 7.1371 -81.4570 -90.1160 -92.3871 -15.9639 0.1276 0.0668 6.5297 -2.1293 -4.4004 -15.9639 0.1276 0.0668 -264.9600 -27.9930 2.1942 -5.2528 -45.8955 1.5835 16.0969 7.4837 1.0539 0.3704 -5958.9957 -824.9122 -92.1593 -292.5398 9.7101 -76.8937 2.3093 5.8027 2.0993 -1147.2452 -1097.0018 -168.4535 1.3715 2.8863 23.9600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:16,10,8,12,11,14,15,7,13,9,5,6,4,2,3,1/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;;s1;s7;s1s4;s7;s8s9;s10;s5s6s12;s5;s6;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583155 0.000000 2.717571 2.303358 0.000000 2.425718 1.301739 1.293169 0.000000 5.132712 8.607249 6.953084 7.334394 0.000000 5.181066 8.737730 7.640842 7.605170 2.449194 0.000000 1.417168 4.555514 4.105182 3.596256 4.905469 4.305521 0.000000 2.298327 4.263141 4.552777 3.666468 6.245333 5.319609 1.406675 0.000000 1.395991 2.317606 2.347322 1.431071 6.528408 6.439608 2.244049 2.254722 0.000000 2.456578 5.916211 5.121613 4.855376 3.694743 2.870831 1.436327 2.599340 3.601297 0.000000 2.304161 2.906680 3.684265 2.565071 7.133099 6.554261 2.290895 1.428272 1.393920 3.709820 0.000000 2.909182 6.487532 5.209554 5.283225 2.414086 2.448238 2.491960 3.838760 4.271595 1.373266 4.739448 0.000000 4.373318 7.950538 6.593944 6.737988 1.379229 1.380808 3.838016 5.089446 5.731741 2.490707 6.123927 1.464136 0.000000 6.466290 9.964424 8.310644 8.695164 1.363605 2.784273 6.128545 7.415086 7.859255 4.819902 8.393940 3.655442 2.333195 0.000000 6.500646 10.071770 8.881592 8.917476 2.785904 1.359171 5.664055 6.663351 7.783152 4.228626 7.912174 3.675026 2.332601 2.410323 0.000000 7.111834 10.686154 9.237278 9.462497 2.434255 2.432319 6.505346 7.652919 8.469016 5.091760 8.794801 4.202841 2.738926 1.413619 1.416313 0.000000 3.345247 5.163008 5.631942 4.696767 6.688957 5.371706 2.219792 1.087792 3.311798 3.004293 2.256365 4.361490 5.419889 7.744858 6.656052 7.787291 0.000000 3.427644 6.709918 6.136059 5.747999 4.059889 2.511591 2.161438 2.871662 4.404360 1.096454 4.205209 2.127287 2.701486 4.964035 3.821830 4.923824 2.863689 0.000000 3.344833 2.803798 4.220089 2.959752 8.216409 7.555312 3.349492 2.269667 2.209110 4.744600 1.086334 5.817852 7.187488 9.469863 8.907864 9.836360 2.758348 5.138821 0.000000 2.625792 6.047736 4.469068 4.775469 2.559820 3.406251 2.780458 4.186444 4.015447 2.158488 4.788924 1.094890 2.175529 3.919697 4.506652 4.768363 4.914457 3.113860 5.871174 0.000000 7.175609 10.573609 8.764752 9.282564 2.090696 3.879222 6.995679 8.327698 8.570136 5.756723 9.220415 4.503825 3.313232 1.095630 3.423895 2.195176 8.727191 5.995694 10.304668 4.559344 0.000000 7.235098 10.759950 9.729287 9.660510 3.881183 2.089409 6.250394 7.088217 8.447155 4.846235 8.417698 4.535422 3.314452 3.422621 1.095871 2.195934 6.915705 4.219957 9.357332 5.456323 4.363744 0.000000 8.204520 11.778078 10.306152 10.551706 3.423711 3.420385 7.583553 8.705144 9.561334 6.162648 9.870554 5.295580 3.831680 2.194222 2.195145 1.092755 8.791649 5.931732 10.905294 5.840452 2.560414 2.557963 0.000000 1.6774058 0.1926824 0.1728296 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5189 LenP2D= 17481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.60D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -773.744298539065 -773.271559042304 0.472739496761 -767.677610325281 5.593948717023 -773.720692551212 -6.043082225931 -774.005412106360 -0.284719555149 -774.029028435784 -0.023616329423 -774.071370798274 -0.042342362491 -774.074287956527 -0.002917158253 -774.075278789070 -0.000990832543 -774.075648300292 -0.000369511222 -774.075673296398 -0.000024996106 -774.075677041005 -0.000003744607 -774.075687594826 -0.000010553821 -774.075687500665 0.000000094161 -774.075687733097 -0.000000232432 -774.075687737641 -0.000000004544 -774.075687762956 -0.000000025316 -774.075687768004 -0.000000005047 -774.075687768172 -0.000000000168 -774.075687768185 -0.000000000013 -774.075687768166 0.000000000019 -774.075687768 21 7.714439122626e+02 -3.719904066095e+03 1.218497487634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15066091e+00 -1.80524690e+00 1.51715644e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.011873447 -0.002687023 0.000010087 0.098144621 -0.025143828 -0.000020617 -0.042351093 0.092575831 -0.000497213 -0.046923547 -0.063116496 0.000475997 0.007157325 0.007283689 -0.000042602 0.003504201 -0.007759705 0.000028724 -0.024328792 0.005969214 -0.000010809 0.007119348 -0.001525496 -0.000014955 -0.007339346 0.008136933 -0.000031066 0.019878654 -0.031969517 0.000120777 0.004125276 -0.001465184 -0.000003711 -0.023982503 0.025835648 -0.000075649 0.002598057 0.001220746 -0.000012400 0.000675952 0.005353493 -0.000031948 0.004307510 -0.007599533 0.000036974 -0.009444003 0.002332304 0.000002458 -0.003777779 -0.007939315 0.000056729 -0.002166243 0.005801763 0.000001321 0.005745838 -0.000822936 -0.000003930 -0.001407569 -0.004256935 0.000005042 0.000673278 -0.001762284 0.000008029 0.000566039 0.001459772 -0.000010221 -0.004648673 0.000078858 0.000008983 0.098144621 0.021204478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.092429022143 -774.092588039695 -0.000159017553 -774.092566673965 0.000021365731 -774.092592263163 -0.000025589198 -774.092592536958 -0.000000273795 -774.092593981604 -0.000001444647 -774.092594078322 -0.000000096718 -774.092594082156 -0.000000003834 -774.092594082385 -0.000000000229 -774.092594082402 -0.000000000016 -774.092594082393 0.000000000008 -774.092594082 11 7.707580029670e+02 -3.698718279892e+03 1.208378755175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.869956 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0.404512 0.418024 0.436902 0.443713 0.452042 0.466915 0.516084 0.521055 0.537032 0.542114 0.550368 0.557939 0.565712 0.577657 0.578935 0.611563 0.615366 0.632206 0.645624 0.651829 0.658740 0.675698 0.720536 0.725453 0.738245 0.760184 0.765021 0.782999 0.813040 0.822713 0.840796 0.858478 0.883420 0.895719 0.902843 0.924198 0.934457 0.981991 1.008629 1.068117 1.109792 1.134099 1.152313 1.176497 1.245893 1.288799 1.320247 1.354522 1.361609 1.432234 1.484096 1.560563 1.708368 1.730915 22.255907 22.354328 22.391661 22.443785 22.493102 22.515826 22.607454 22.632984 22.689384 22.727433 31.334371 31.471725 31.532162 41.449733 41.477226 41.547084 29.115267 29.116992 29.117290 22.046834 22.045524 22.045508 15.954772 15.955335 15.955592 15.955528 15.955509 15.954826 15.954404 15.954951 15.953654 15.953977 2.451035 2.515901 2.804149 1.808321 2.104118 1.866361 1.820845 1.766712 1.818246 1.870745 1.706456 1.765440 1.820672 1.767416 1.482491 1.993546 1.443093 1.738593 1.609276 1.588849 1.611208 2.123179 1.671553 1.494443 1.638209 1.155450 1.390155 1.567397 1.999317 1.626075 1.171209 1.457941 1.603235 1.298889 1.946450 2.458012 2.418574 2.571010 1.503995 1.894471 2.199111 1.865293 1.721472 1.848123 1.941665 1.655569 2.775317 1.985446 2.699364 1.787481 1.329185 1.510785 2.210213 1.377058 1.244306 1.423285 1.787044 2.061267 1.675025 1.571381 1.491757 1.551755 1.780103 1.980124 1.246848 1.971339 1.264697 1.613093 1.439988 2.255401 1.320495 1.650518 1.429534 1.618481 1.318401 1.539960 1.355239 1.755209 2.017670 2.341291 1.474483 2.074069 2.363798 1.485337 2.154854 2.368566 2.134614 1.502085 1.780825 2.386920 2.056329 2.571383 1.559182 2.693057 2.153617 2.705361 2.056174 2.566414 2.438509 2.702094 2.199756 2.066471 2.960037 2.552336 2.256618 2.268079 2.539457 2.288669 2.156539 2.181899 2.472479 2.287790 2.393576 2.510019 2.549389 2.468932 2.636519 2.780089 2.705782 2.623246 2.647747 2.641107 2.713673 2.824142 2.712565 2.632436 2.830183 2.805339 2.753300 2.921338 2.798329 2.695150 3.196245 2.890066 3.591772 2.916292 3.113870 3.428620 4.020079 4.915194 5.428233 5.348996 57.406894 57.406541 57.406335 57.409667 57.399178 57.401987 57.391179 57.387707 57.389730 57.391876 80.066898 80.072638 80.068648 105.851919 105.843739 105.839286 7.707580029670D+02 PT817.300S 2018-04-16T05:17:22.000+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 O O O N N N C C C C C C C C C C H H H H H H H -0.226752 -0.188297 -0.165289 0.066249 -0.028890 -0.043855 0.413047 -0.373769 0.229626 -0.301695 -0.311560 -0.240635 0.011517 -0.296277 -0.293769 -0.151015 0.279538 0.283279 0.293069 0.295451 0.254447 0.253036 0.242542 0.00000 -14.02839 -10.03022 -10.00852 -9.99736 -9.97522 -9.97313 -9.95865 -9.95107 -9.94668 -9.94596 -9.93717 -1.11114 -1.06205 -0.95156 -0.93009 -0.83762 -0.78643 -0.78143 -0.75989 -0.72583 -0.66721 -0.62099 -0.61330 -0.58265 -0.55971 -0.53170 -0.50082 -0.49116 -0.48475 -0.48097 -0.44774 -0.44497 -0.44189 -0.42403 -0.41042 -0.40945 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22.51583 22.60745 22.63298 22.68938 22.72743 31.33437 31.47172 31.53216 41.44973 41.47723 41.54708 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 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 -18.86996 -18.79934 -18.79708 -14.21648 -14.03011 -14.02839 -10.03022 -10.00852 -9.99736 -9.97522 -9.97313 -9.95865 -9.95107 -9.94668 -9.94596 -9.93717 -1.11114 -1.06205 -0.95156 -0.93009 -0.83762 -0.78643 -0.78143 -0.75989 -0.72583 -0.66721 -0.62099 -0.61330 -0.58265 -0.55971 -0.53170 -0.50082 -0.49116 -0.48475 -0.48097 -0.44774 -0.44497 -0.44189 -0.42403 -0.41042 -0.40945 -0.40572 -0.39436 -0.38492 -0.36370 -0.35254 -0.31885 -0.30602 -0.29431 -0.28109 -0.27024 -0.26346 -0.25667 -0.23757 -0.22357 -0.21724 -0.14906 -0.11152 -0.09655 -0.05246 -0.01234 0.01566 0.03537 0.06198 0.06988 0.09149 0.09770 0.09916 0.10373 0.10598 0.11163 0.12409 0.13556 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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0.253713 0.241596 0.00000 -2.58221676e+00 -1.91627675e+00 1.94744433e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5633 -4.8707 0.0495 8.1733 -85.5282 -90.4320 -92.7923 -16.2935 0.1793 0.0751 4.0560 -0.8478 -3.2082 -16.2935 0.1793 0.0751 -308.7732 -29.1178 2.2079 -9.6116 -52.5434 1.9333 13.9256 6.9477 1.0629 0.4507 -6279.6653 -811.0968 -92.8160 -304.1697 11.3897 -73.2704 2.3305 6.0449 2.0893 -1189.9458 -1136.4619 -166.0017 1.7587 2.9490 22.5596 0 -774.0925941 5.428E-9 3.983E-4 3.0155289,-0.6303309,-2.385198,-12.1138418,0.1332884,0.0558098 C01 [X(C10H7N3O3)] -2.5822168 -1.9162767 0.0194744 @ -0.000283458 -0.000345001 0.000071345 -0.000400723 -0.000032856 0.000435509 -0.000025145 -0.000208715 0.000429026 0.001467744 0.001492910 -0.001222746 0.000247806 0.000133394 0.000000180 0.000265126 -0.000171390 -0.000004701 -0.000286692 0.000390381 0.000007099 -0.000445245 0.000074158 -0.000027000 -0.000250830 -0.001563309 0.000257425 -0.000051733 -0.000445901 -0.000008302 0.000345478 0.000648464 0.000065676 -0.000051069 0.000182124 -0.000000088 -0.000074245 -0.000023560 0.000006779 0.000028738 0.000176572 -0.000001081 -0.000028759 -0.000126759 0.000005661 -0.000386376 0.000021358 -0.000002287 -0.000001922 -0.000194743 -0.000007035 -0.000006316 0.000152931 -0.000000830 0.000105817 -0.000081324 -0.000000863 -0.000032637 -0.000081041 -0.000002851 -0.000034002 -0.000060410 -0.000000076 -0.000003239 0.000049687 -0.000001468 -0.000098318 0.000013029 0.000000625 210.12529999999992 AuxInfo=1/0/N:16,10,8,12,11,14,15,7,13,9,5,6,4,2,3,1/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;;s1;s7;s1s4;s7;s8s9;s10;s5s6s12;s5;s6;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000286753 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:16,10,8,12,11,14,15,7,13,9,5,6,4,2,3,1/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;;s1;s7;s1s4;s7;s8s9;s10;s5s6s12;s5;s6;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32121.inp" -scrdir="/scratch/" chk=000286753-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001565 0.000398 0.005626 0.002386 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.276470e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.4889419050 174 412 174 56 56 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 23 23 23 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 0 210.12529999999992 AuxInfo=1/0/N:16,10,8,12,11,14,15,7,13,9,5,6,4,2,3,1/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;;s1;s7;s1s4;s7;s8s9;s10;s5s6s12;s5;s6;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583155 0.000000 2.717571 2.303358 0.000000 2.425717 1.301739 1.293169 0.000000 5.132712 8.607248 6.953084 7.334394 0.000000 5.181066 8.737730 7.640842 7.605169 2.449194 0.000000 1.417168 4.555514 4.105182 3.596256 4.905469 4.305521 0.000000 2.298327 4.263141 4.552776 3.666467 6.245333 5.319610 1.406675 0.000000 1.395991 2.317606 2.347322 1.431071 6.528407 6.439607 2.244049 2.254722 0.000000 2.456578 5.916211 5.121613 4.855376 3.694743 2.870831 1.436327 2.599340 3.601297 0.000000 2.304162 2.906679 3.684266 2.565070 7.133099 6.554261 2.290896 1.428272 1.393920 3.709820 0.000000 2.909182 6.487532 5.209554 5.283225 2.414086 2.448238 2.491959 3.838760 4.271595 1.373266 4.739449 0.000000 4.373318 7.950538 6.593943 6.737988 1.379229 1.380808 3.838015 5.089447 5.731741 2.490707 6.123928 1.464136 0.000000 6.466290 9.964424 8.310643 8.695163 1.363605 2.784273 6.128545 7.415086 7.859255 4.819902 8.393941 3.655442 2.333195 0.000000 6.500646 10.071769 8.881592 8.917475 2.785904 1.359170 5.664054 6.663350 7.783152 4.228626 7.912174 3.675025 2.332601 2.410323 0.000000 7.111834 10.686153 9.237277 9.462496 2.434255 2.432319 6.505345 7.652919 8.469015 5.091760 8.794801 4.202841 2.738925 1.413619 1.416313 0.000000 3.345246 5.163007 5.631941 4.696766 6.688957 5.371706 2.219791 1.087792 3.311798 3.004292 2.256365 4.361490 5.419889 7.744857 6.656051 7.787290 0.000000 3.427644 6.709918 6.136058 5.747998 4.059889 2.511592 2.161437 2.871662 4.404360 1.096454 4.205209 2.127286 2.701486 4.964036 3.821830 4.923824 2.863688 0.000000 3.344833 2.803798 4.220089 2.959751 8.216410 7.555312 3.349492 2.269667 2.209110 4.744600 1.086334 5.817853 7.187488 9.469863 8.907864 9.836360 2.758349 5.138821 0.000000 2.625792 6.047736 4.469068 4.775468 2.559820 3.406251 2.780459 4.186444 4.015447 2.158488 4.788925 1.094890 2.175529 3.919696 4.506651 4.768362 4.914457 3.113860 5.871174 0.000000 7.175609 10.573609 8.764752 9.282564 2.090696 3.879223 6.995679 8.327698 8.570136 5.756724 9.220415 4.503826 3.313232 1.095630 3.423895 2.195176 8.727191 5.995694 10.304668 4.559344 0.000000 7.235098 10.759950 9.729286 9.660510 3.881183 2.089409 6.250394 7.088218 8.447154 4.846235 8.417698 4.535421 3.314452 3.422622 1.095871 2.195934 6.915705 4.219958 9.357332 5.456322 4.363744 0.000000 8.204519 11.778077 10.306151 10.551705 3.423711 3.420384 7.583552 8.705144 9.561334 6.162648 9.870554 5.295580 3.831679 2.194222 2.195145 1.092755 8.791649 5.931732 10.905294 5.840452 2.560414 2.557962 0.000000 C10H7N3O3 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 0 210.12529999999992 AuxInfo=1/0/N:16,10,8,12,11,14,15,7,13,9,5,6,4,2,3,1/E:(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1/rA:23OO1O1NN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;;s1;s7;s1s4;s7;s8s9;s10;s5s6s12;s5;s6;s14s15;s8;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6774056 0.1926824 0.1728297 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= 6105 NPrTT= 32235 LenC2= 5189 LenP2D= 17481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.60D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -773.750247354855 -773.762597990676 -0.012350635822 -767.459393873733 6.303204116943 -773.668347567356 -6.208953693623 -773.985725171102 -0.317377603746 -773.898241675465 0.087483495636 -773.978566361284 -0.080324685819 -774.058420298694 -0.079853937409 -774.088656629713 -0.030236331019 -774.092122088298 -0.003465458585 -774.092557810114 -0.000435721816 -774.092618310132 -0.000060500018 -774.092623759360 -0.000005449228 -774.092593981695 0.000029777665 -774.092584421553 0.000009560142 -774.092594307583 -0.000009886030 -774.092595079995 -0.000000772412 -774.092595161216 -0.000000081221 -774.092595180378 -0.000000019162 -774.092595184429 -0.000000004050 -774.092595184549 -0.000000000121 -774.092595184636 -0.000000000087 -774.092595184632 0.000000000005 -774.092595185 23 7.707579973123e+02 -3.698718299563e+03 1.208378765161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594610. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.18D-15 1.39D-09 XBig12= 2.07D+03 4.13D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.18D-15 1.39D-09 XBig12= 9.15D+02 9.73D+00. 69 vectors produced by pass 2 Test12= 9.18D-15 1.39D-09 XBig12= 3.89D+00 1.93D-01. 69 vectors produced by pass 3 Test12= 9.18D-15 1.39D-09 XBig12= 5.28D-03 1.08D-02. 63 vectors produced by pass 4 Test12= 9.18D-15 1.39D-09 XBig12= 1.39D-06 1.04D-04. 19 vectors produced by pass 5 Test12= 9.18D-15 1.39D-09 XBig12= 1.22D-10 1.71D-06. 2 vectors produced by pass 6 Test12= 9.18D-15 1.39D-09 XBig12= 1.48D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 360 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.807 10.983 151.175 0.026 0.006 53.084 818.734 49.229 391.656 0.114 0.018 78.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT973.700S 2018-04-16T05:21:33.000+02:00 -18.86996 -18.79934 -18.79708 -14.21648 -14.03011 -14.02839 -10.03022 -10.00852 -9.99736 -9.97522 -9.97313 -9.95865 -9.95107 -9.94668 -9.94596 -9.93717 -1.11114 -1.06205 -0.95156 -0.93009 -0.83762 -0.78643 -0.78143 -0.75989 -0.72583 -0.66721 -0.62099 -0.61330 -0.58265 -0.55971 -0.53170 -0.50082 -0.49116 -0.48475 -0.48097 -0.44774 -0.44497 -0.44189 -0.42403 -0.41042 -0.40945 -0.40572 -0.39436 -0.38492 -0.36370 -0.35254 -0.31885 -0.30602 -0.29430 -0.28109 -0.27024 -0.26346 -0.25667 -0.23757 -0.22357 -0.21724 -0.14906 -0.11152 -0.09655 -0.05246 -0.01234 0.01566 0.03537 0.06198 0.06988 0.09149 0.09770 0.09916 0.10373 0.10597 0.11162 0.12409 0.13556 0.15009 0.16162 0.17014 0.18298 0.20202 0.21506 0.22350 0.23145 0.23188 0.24183 0.24369 0.25531 0.26819 0.27832 0.28637 0.29722 0.30456 0.30784 0.31604 0.32283 0.32665 0.33707 0.34301 0.35041 0.36196 0.36599 0.36950 0.37944 0.38261 0.39258 0.40179 0.40451 0.41802 0.43690 0.44371 0.45204 0.46691 0.51608 0.52106 0.53703 0.54211 0.55037 0.55794 0.56571 0.57766 0.57893 0.61156 0.61537 0.63221 0.64562 0.65183 0.65874 0.67570 0.72054 0.72545 0.73824 0.76018 0.76502 0.78300 0.81304 0.82271 0.84080 0.85848 0.88342 0.89572 0.90284 0.92420 0.93446 0.98199 1.00863 1.06812 1.10979 1.13410 1.15231 1.17650 1.24589 1.28880 1.32025 1.35452 1.36161 1.43223 1.48410 1.56056 1.70837 1.73091 22.25591 22.35433 22.39166 22.44378 22.49310 22.51583 22.60745 22.63298 22.68938 22.72743 31.33437 31.47172 31.53216 41.44973 41.47723 41.54708 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 O O O N N N C C C C C C C C C C H H H H H H H -0.220979 -0.217319 -0.195877 0.048944 -0.031932 -0.050781 0.404531 -0.355804 0.272350 -0.296532 -0.305085 -0.252291 0.027037 -0.289893 -0.289046 -0.152532 0.273472 0.289111 0.295094 0.296399 0.255823 0.253714 0.241596 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 O O O N N N C C C C C C C C C C -0.220979 -0.217319 -0.195877 0.048944 -0.031932 -0.050781 0.404531 -0.082333 0.272350 -0.007421 -0.009991 0.044107 0.027037 -0.034069 -0.035332 0.089064 0.00000 -2.59308647e+00 1.90164781e+00 -2.64332838e-03 3.66807143e+02 1.09827761e+01 1.51174934e+02 2.60975253e-02 6.06237830e-03 5.30841432e+01 -7.2991 -6.5383 -3.0865 -0.0010 -0.0003 0.0004 38.7985 47.0104 48.5184 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 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 38.7966 46.9953 48.5164 77.6808 130.2245 138.3718 178.3819 211.7408 235.2463 320.3469 344.5999 395.1076 410.7223 465.5303 499.6615 532.6419 563.8739 615.9668 623.2622 658.5198 679.5162 725.2593 765.2032 792.2787 802.9042 817.2074 856.1038 900.9537 908.9522 912.3406 924.4012 951.6441 962.0476 985.5793 997.0408 1025.7711 1053.0324 1074.3301 1130.5577 1165.0014 1199.7869 1221.3386 1249.6152 1271.1639 1277.6812 1294.7787 1311.5667 1342.5708 1372.1838 1399.9322 1402.9253 1489.2128 1517.0224 1532.2475 1544.2900 1641.4237 3135.2694 3139.7515 3140.1298 3165.0005 3183.6175 3232.8466 3261.8565 5.9267 8.1587 7.5426 7.0669 6.7919 7.2880 5.2742 10.2292 3.0584 6.4985 3.6252 4.2200 9.0937 6.9058 2.7742 5.3155 5.2896 7.4621 7.8991 4.2421 8.5206 10.2772 6.5588 3.2023 1.2212 1.6080 4.5163 1.4695 9.0194 1.9090 6.3388 8.4299 1.3762 1.4563 1.0979 1.2455 2.6709 1.7182 3.8120 1.8249 1.8673 4.3751 4.5131 1.5970 1.6047 4.3397 3.1335 9.4659 3.1985 1.6534 2.9688 8.7743 5.4672 4.3799 6.2316 6.5864 1.0908 1.0922 1.0923 1.0907 1.0991 1.0961 1.1031 0.0053 0.0106 0.0105 0.0251 0.0679 0.0822 0.0989 0.2702 0.0997 0.3929 0.2536 0.3881 0.9038 0.8818 0.4081 0.8885 0.9909 1.6681 1.8079 1.0839 2.3180 3.1850 2.2627 1.1843 0.4639 0.6327 1.9502 0.7028 4.3905 0.9362 3.1914 4.4980 0.7505 0.8334 0.6431 0.7721 1.7450 1.1684 2.8707 1.4593 1.5837 3.8451 4.1522 1.5204 1.5434 4.2865 3.1758 10.0528 3.5483 1.9091 3.4427 11.4650 7.4130 6.0586 8.7560 10.4554 6.3172 6.3438 6.3456 6.4373 6.5633 6.7496 6.9153 0.1229 1.5589 1.0189 5.4028 0.1761 2.2971 0.0268 0.8017 3.3079 1.5993 1.5518 0.0001 5.0058 3.8005 5.9561 3.4562 0.7165 11.2616 5.9727 0.7955 11.2448 17.9627 0.7818 7.4244 5.8296 95.7923 0.3625 1.8419 13.8435 2.4680 0.1717 5.8988 0.0008 2.9180 60.4391 31.9804 3.6114 1.0913 72.5127 6.2914 27.3012 470.6644 0.3364 27.8126 28.1477 93.6718 1.3739 94.7378 37.1952 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