Gaussian 09 GINC-KIMIK2106 CBGUSER 000148963 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:19,12,16,10,13,17,18,11,15,9,14,5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s8;s6;s5;s9s10;s7;s1s11;s3s8;s13s14;s9;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23850.inp" -scrdir="/scratch/" chk=000148963.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148963 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 17 17 18 19 19 19 14 19 6 7 20 15 18 5 6 8 7 11 10 13 9 15 12 17 12 21 14 22 23 16 24 16 25 26 18 27 28 29 30 31 1.3629 1.426 1.3729 1.371 1.0108 1.3536 1.3478 1.4454 1.3982 1.436 1.3968 1.414 1.3976 1.4006 1.4174 1.4031 1.3977 1.3991 1.3943 1.0854 1.4009 1.0848 1.0888 1.3947 1.0852 1.3898 1.0821 1.0851 1.3851 1.0861 1.0851 1.0954 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 7 15 5 5 6 4 4 7 2 2 4 2 2 5 4 4 9 8 8 12 6 6 12 5 5 14 9 9 10 7 7 16 1 1 11 3 3 8 13 13 14 9 9 18 3 3 17 1 1 1 29 29 30 1 2 2 2 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 20 20 18 6 8 8 7 11 11 4 10 10 5 13 13 9 15 15 12 17 17 12 21 21 14 22 22 10 23 23 16 24 24 11 16 16 8 25 25 14 26 26 18 27 27 17 28 28 29 30 31 30 31 31 117.0118 110.9801 124.4794 124.5404 116.5299 106.4815 135.9585 117.56 107.4539 135.188 117.3581 107.7907 128.7723 123.4371 107.2938 129.3834 123.3228 119.4434 123.9442 116.6124 120.1227 119.27 120.6073 118.0794 121.2686 120.652 120.0624 121.2527 118.6849 121.3574 120.4009 118.2417 117.8432 121.2541 120.9028 119.5055 119.7354 120.759 124.7911 112.9911 122.2178 120.6546 115.5644 123.7811 118.6705 121.5793 119.7502 124.1262 115.1929 120.6809 111.6137 111.6161 107.1347 112.3485 106.8766 106.8758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 7 7 20 20 6 6 20 20 18 18 15 15 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 2 2 4 4 2 2 5 5 4 4 15 15 4 4 9 9 8 8 17 17 8 8 12 12 6 6 21 21 5 5 22 22 7 7 24 24 1 1 11 11 9 9 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 14 14 19 19 19 6 6 6 6 7 7 7 7 15 15 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 17 17 17 17 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 11 16 29 30 31 4 10 4 10 5 13 5 13 8 25 17 28 7 11 7 11 2 10 2 10 9 15 9 15 2 13 2 13 14 22 14 22 12 21 12 21 16 24 16 24 12 17 12 17 3 25 3 25 10 23 10 23 18 27 18 27 9 23 9 23 1 16 1 16 14 26 14 26 13 26 13 26 3 28 3 28 179.933 -0.0002 63.345 -63.3056 -179.9805 -0.0171 179.9967 -179.995 0.0188 0.0291 -179.9766 -179.993 0.0014 0.0028 -179.9981 -0.0206 -179.9975 0.019 -179.9801 -179.9871 0.0138 -0.0016 179.9855 -179.9968 -0.0097 -179.9797 0.017 0.0137 -179.9896 -0.0291 179.9762 179.9702 -0.0246 -179.9914 0.0253 0.0096 -179.9737 179.9891 -0.0157 0.0048 180.0 -179.9647 0.009 0.0288 -179.9975 -0.0134 179.9859 179.9896 -0.011 -179.9844 0.0167 0.0125 -179.9865 0.0085 -179.9963 -179.9908 0.0044 -0.0046 -179.9911 179.9947 0.0082 -0.004 -179.9993 -179.9992 0.0055 -179.9325 0.0 0.0512 179.9837 -0.018 179.9779 -179.9918 0.0041 179.9367 -0.0588 0.0044 -179.9912 0.0217 179.9974 -179.9916 -0.0159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8514 LenP2D= 28364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.76D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01348 0.01706 0.01800 0.01842 0.01881 0.01932 0.01983 0.02024 0.02029 0.02061 0.02065 0.02089 0.02102 0.02118 0.02127 0.02129 0.02135 0.02147 0.02156 0.02165 0.02170 0.02183 0.02189 0.02194 0.02305 0.02323 0.10077 0.10675 0.13084 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16033 0.16114 0.16340 0.21765 0.22412 0.22575 0.23011 0.23474 0.23905 0.24143 0.24451 0.24655 0.24857 0.25000 0.25009 0.29413 0.34176 0.34199 0.34210 0.34957 0.35261 0.35351 0.35355 0.35378 0.35441 0.35626 0.35795 0.36767 0.36996 0.38057 0.39274 0.40229 0.41125 0.42300 0.42735 0.44110 0.44916 0.45047 0.45313 0.45832 0.45872 0.46155 0.46571 0.47228 0.47494 0.48411 0.49785 0.51189 0.54187 0.55229 RFO step: Lambda=-1.22120704D-05. 1 2 3 0.00106590 0.00000195 0.00000000 0.00000106 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.65866 2.75790 2.64284 2.65581 1.92209 2.55481 2.60992 2.76021 2.70333 2.71823 2.72885 2.67372 2.69062 2.65805 2.74601 2.71202 2.72276 2.70178 2.63293 2.07061 2.66874 2.06346 2.07109 2.66584 2.06994 2.69687 2.06724 2.06733 2.64294 2.07109 2.06975 2.09502 2.09503 2.07937 2.05740 1.90650 2.18737 2.18931 2.05208 1.86187 2.34926 2.07205 1.86217 2.34978 2.07124 1.90461 2.23033 2.14824 1.88963 2.26175 2.13181 2.06441 2.17694 2.04184 2.10185 2.05702 2.12431 2.06395 2.10979 2.10944 2.08138 2.14310 2.05870 2.11587 2.07031 2.09701 2.06592 2.11995 2.09732 2.00684 2.15919 2.11716 2.17387 2.00968 2.09963 2.09886 2.07918 2.10515 2.09161 2.09338 2.09819 2.14995 2.01647 2.11677 1.94810 1.94811 1.83683 1.90783 1.91076 1.91077 3.14140 -0.00023 1.07065 -1.07020 -3.14137 -0.00002 -3.14157 -3.14153 0.00011 0.00002 -3.14158 3.14154 -0.00007 -0.00001 3.14157 -0.00004 3.14157 0.00001 -3.14155 -3.14158 0.00004 0.00000 3.14156 -3.14159 -0.00004 -3.14154 0.00008 0.00005 -3.14151 -0.00002 3.14158 3.14155 -0.00004 3.14157 -0.00001 0.00001 -3.14157 3.14155 -0.00004 0.00000 -3.14158 -3.14155 0.00004 0.00002 -3.14157 -0.00004 3.14156 3.14153 -0.00005 -3.14156 0.00005 0.00006 -3.14152 0.00000 3.14159 3.14159 -0.00001 0.00001 3.14159 -3.14157 0.00000 0.00002 -3.14157 -3.14158 0.00001 3.14158 0.00002 -0.00002 -3.14159 0.00001 -3.14154 -3.14159 0.00005 -3.14159 -0.00004 -0.00003 3.14152 0.00004 -3.14157 -3.14154 0.00004 0.00118 0.00099 -0.00047 -0.00031 -0.00002 -0.00058 0.00053 -0.00017 -0.00050 -0.00020 -0.00034 -0.00003 -0.00023 -0.00031 -0.00060 0.00012 -0.00032 0.00004 0.00002 -0.00010 0.00003 0.00000 -0.00007 0.00010 -0.00009 -0.00061 0.00005 -0.00023 -0.00064 -0.00011 -0.00011 -0.00022 -0.00022 -0.00021 -0.00029 -0.00005 0.00004 0.00001 0.00009 0.00000 -0.00004 0.00004 -0.00011 0.00017 -0.00006 0.00010 -0.00010 0.00000 0.00006 -0.00016 0.00010 0.00006 0.00002 -0.00008 0.00000 0.00016 -0.00017 -0.00010 -0.00006 0.00015 -0.00007 0.00018 -0.00010 0.00000 -0.00005 0.00006 -0.00002 -0.00002 0.00004 -0.00034 0.00025 0.00010 -0.00001 0.00019 -0.00018 -0.00004 -0.00014 0.00018 0.00003 -0.00005 0.00001 -0.00020 -0.00006 0.00026 -0.00012 -0.00012 -0.00028 0.00030 0.00011 0.00011 0.00000 0.00000 0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00244 0.00274 -0.00068 -0.00020 -0.00018 -0.00155 0.00062 -0.00013 -0.00155 -0.00078 -0.00056 -0.00071 -0.00056 -0.00133 -0.00079 0.00028 -0.00066 -0.00056 -0.00056 -0.00017 0.00006 -0.00028 -0.00018 -0.00044 -0.00011 -0.00086 -0.00012 -0.00082 -0.00141 -0.00001 -0.00047 -0.00026 -0.00026 -0.00077 -0.00005 0.00030 -0.00012 -0.00018 -0.00036 0.00023 -0.00019 -0.00005 -0.00005 0.00044 -0.00039 -0.00005 -0.00023 0.00028 -0.00044 0.00000 0.00043 0.00003 0.00064 -0.00067 0.00007 0.00025 -0.00032 -0.00011 -0.00062 0.00073 -0.00008 0.00107 -0.00099 -0.00022 -0.00150 0.00172 0.00024 0.00001 -0.00025 -0.00119 0.00091 0.00028 0.00066 0.00094 -0.00159 -0.00048 0.00142 -0.00094 0.00024 -0.00072 0.00048 -0.00011 -0.00072 0.00083 -0.00067 -0.00065 0.00021 -0.00078 0.00102 0.00101 -0.00001 0.00001 -0.00102 0.00096 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00122 0.00124 -0.00043 -0.00028 0.00012 -0.00031 0.00113 -0.00022 -0.00003 -0.00009 -0.00001 0.00038 0.00008 0.00027 -0.00094 0.00047 0.00000 0.00077 0.00047 -0.00013 0.00018 0.00026 -0.00003 0.00068 -0.00013 -0.00091 0.00037 0.00002 -0.00051 -0.00026 0.00004 -0.00046 -0.00046 -0.00016 -0.00273 -0.00064 0.00044 0.00021 0.00092 -0.00011 -0.00010 0.00022 -0.00040 0.00038 0.00002 0.00052 -0.00036 -0.00016 0.00064 -0.00081 0.00017 0.00008 -0.00011 0.00003 0.00001 0.00039 -0.00040 -0.00031 -0.00022 0.00053 -0.00049 0.00076 -0.00026 0.00016 0.00038 -0.00054 -0.00023 -0.00010 0.00033 -0.00097 0.00024 0.00073 -0.00054 0.00102 -0.00048 -0.00020 -0.00135 0.00155 0.00016 -0.00005 -0.00011 -0.00096 -0.00028 0.00125 -0.00039 -0.00041 -0.00312 0.00317 0.00026 0.00026 0.00004 0.00004 0.00172 -0.00182 -0.00005 0.00004 0.00002 0.00000 -0.00003 -0.00006 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00001 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-0.00041 -0.00085 0.00126 -0.00057 0.00182 -0.00126 -0.00006 -0.00112 0.00118 0.00001 -0.00009 0.00008 -0.00216 0.00115 0.00101 0.00011 0.00196 -0.00207 -0.00068 0.00006 0.00061 0.00040 -0.00077 0.00037 -0.00107 -0.00100 0.00208 -0.00106 -0.00106 -0.00292 0.00239 0.00128 0.00127 0.00003 0.00005 0.00070 -0.00086 -0.00008 0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00003 -0.00004 -0.00006 -0.00005 -0.00007 0.00003 0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00005 0.00005 -0.00003 -0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00001 0.00005 0.00003 0.00006 -0.00003 -0.00001 -0.00004 -0.00002 2.66232 2.76189 2.64173 2.65533 1.92203 2.55295 2.61167 2.75986 2.70175 2.71737 2.72828 2.67339 2.69014 2.65699 2.74428 2.71277 2.72209 2.70199 2.63284 2.07031 2.66898 2.06344 2.07088 2.66608 2.06970 2.69510 2.06750 2.06653 2.64102 2.07082 2.06932 2.09430 2.09430 2.07843 2.05462 1.90616 2.18768 2.18934 2.05264 1.86200 2.34897 2.07222 1.86172 2.35060 2.07086 1.90507 2.22975 2.14837 1.88983 2.26094 2.13241 2.06452 2.17747 2.04120 2.10193 2.05767 2.12359 2.06354 2.10895 2.11070 2.08082 2.14492 2.05745 2.11580 2.06919 2.09819 2.06593 2.11985 2.09740 2.00468 2.16033 2.11817 2.17399 2.01164 2.09756 2.09818 2.07924 2.10576 2.09201 2.09261 2.09857 2.14887 2.01546 2.11885 1.94705 1.94704 1.83392 1.91022 1.91203 1.91204 3.14143 -0.00018 1.07135 -1.07106 -3.14145 0.00001 -3.14158 -3.14154 0.00006 -0.00001 3.14157 3.14154 -0.00006 0.00000 3.14157 -0.00001 3.14158 0.00000 -3.14157 3.14158 0.00001 0.00000 3.14158 -3.14159 0.00000 -3.14158 0.00002 0.00000 -3.14158 0.00001 -3.14158 3.14158 0.00000 3.14158 -0.00001 0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00001 -0.00001 -3.14159 0.00000 3.14159 3.14158 -0.00001 3.14159 0.00002 0.00001 -3.14156 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 3.14158 0.00000 -0.00002 3.14159 0.00001 -3.14158 -3.14159 0.00001 -3.14158 0.00000 -0.00001 3.14158 0.00000 -3.14158 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001177 0.000194 0.004313 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241514e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 17 17 18 19 19 19 14 19 6 7 20 15 18 5 6 8 7 11 10 13 9 15 12 17 12 21 14 22 23 16 24 16 25 26 18 27 28 29 30 31 1.4069 1.4594 1.3985 1.4054 1.0171 1.3519 1.3811 1.4606 1.4305 1.4384 1.444 1.4149 1.4238 1.4066 1.4531 1.4351 1.4408 1.4297 1.3933 1.0957 1.4122 1.0919 1.096 1.4107 1.0954 1.4271 1.0939 1.094 1.3986 1.096 1.0953 1.1086 1.1086 1.1004 -DE/DX = 0.0012|-DE/DX = 0.001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 14 6 6 7 15 5 5 6 4 4 7 2 2 4 2 2 5 4 4 9 8 8 12 6 6 12 5 5 14 9 9 10 7 7 16 1 1 11 3 3 8 13 13 14 9 9 18 3 3 17 1 1 1 29 29 30 1 2 2 2 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 20 20 18 6 8 8 7 11 11 4 10 10 5 13 13 9 15 15 12 17 17 12 21 21 14 22 22 10 23 23 16 24 24 11 16 16 8 25 25 14 26 26 18 27 27 17 28 28 29 30 31 30 31 31 117.8804 109.2344 125.3272 125.4384 117.5754 106.6775 134.6029 118.7195 106.6945 134.6325 118.673 109.1259 127.7888 123.0853 108.2677 129.5888 122.1436 118.2821 124.7293 116.9886 120.4271 117.8587 121.7142 118.2558 120.8823 120.8619 119.2545 122.7906 117.9549 121.2302 118.6199 120.1499 118.3688 121.4639 120.1673 114.9832 123.7122 121.3046 124.5537 115.1464 120.2998 120.2555 119.1283 120.6162 119.8406 119.9417 120.2177 123.183 115.5349 121.2821 111.6181 111.6183 105.2429 109.3106 109.4783 109.479 -DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 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 19 19 14 14 14 7 7 20 20 6 6 20 20 18 18 15 15 6 6 8 8 5 5 8 8 5 5 6 6 4 4 11 11 4 4 7 7 2 2 4 4 2 2 5 5 4 4 15 15 4 4 9 9 8 8 17 17 8 8 12 12 6 6 21 21 5 5 22 22 7 7 24 24 1 1 11 11 9 9 27 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 14 14 19 19 19 6 6 6 6 7 7 7 7 15 15 18 18 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 10 10 10 10 13 13 13 13 9 9 9 9 15 15 15 15 12 12 12 12 17 17 17 17 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 11 16 29 30 31 4 10 4 10 5 13 5 13 8 25 17 28 7 11 7 11 2 10 2 10 9 15 9 15 2 13 2 13 14 22 14 22 12 21 12 21 16 24 16 24 12 17 12 17 3 25 3 25 10 23 10 23 18 27 18 27 9 23 9 23 1 16 1 16 14 26 14 26 13 26 13 26 3 28 3 179.9887 -0.0131 61.3437 -61.3177 -179.9875 -0.0009 -179.9985 -179.9963 0.0061 0.0014 180.0006 179.9967 -0.004 -0.0005 179.9986 -0.0023 179.9986 0.0007 -179.9975 180.0008 0.0025 0.0001 179.9978 -179.9999 -0.0022 -179.997 0.0045 0.0031 -179.9954 -0.0013 -180.0006 179.9973 -0.002 179.9988 -0.0004 0.0007 -179.9984 179.9974 -0.0021 0.0001 180.0006 -179.9977 0.0024 0.0014 -179.9985 -0.0021 179.9983 179.9966 -0.0031 180.0017 0.0026 0.0032 -179.9959 -0.0001 179.9998 179.9996 -0.0005 0.0007 179.9998 -179.999 0.0001 0.0011 -179.9988 -179.9995 0.0006 179.9994 0.0012 -0.0014 180.0003 0.0005 -179.997 -179.9996 0.0029 -179.9999 -0.0024 -0.0018 179.9957 0.0021 -179.9988 -179.997 -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 = 0.0|-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 0 0 236.18399999999986 AuxInfo=1/0/N:19,12,16,10,13,17,18,11,15,9,14,5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s8;s6;s5;s9s10;s7;s1s11;s3s8;s13s14;s9;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.473944 0.000000 6.730787 5.987963 0.000000 5.020421 2.238960 3.764020 0.000000 3.679490 2.229148 4.615413 1.445369 0.000000 5.935291 1.372909 4.866315 1.398219 2.278336 0.000000 4.120703 1.370956 5.900352 2.291558 1.396803 2.261022 0.000000 5.821878 3.580382 2.442998 1.436045 2.671212 2.423895 3.717923 0.000000 7.219908 4.138988 2.814691 2.464225 3.882510 2.779723 4.671867 1.417412 0.000000 7.304954 2.498300 5.083326 2.462115 3.628000 1.397635 3.621843 2.834783 2.434266 0.000000 2.387553 3.549856 4.801641 2.643570 1.414041 3.682180 2.401234 3.480804 4.856342 5.002461 0.000000 7.843129 3.712387 4.212366 2.825063 4.234742 2.394116 4.619607 2.439477 1.397691 1.394258 5.459910 0.000000 3.659370 2.505589 7.076502 3.641012 2.462169 3.627647 1.400615 5.037341 6.060626 4.945235 2.817361 6.007590 0.000000 1.362863 4.112995 6.170132 3.852890 2.438558 4.637612 2.757841 4.847073 6.192180 6.024240 1.400868 6.668277 2.419393 0.000000 5.599033 4.745030 1.353568 2.506234 3.262398 3.740811 4.561369 1.403123 2.399915 4.235354 3.518090 3.690053 5.723040 4.909138 0.000000 2.380719 3.714169 7.168957 4.234867 2.820152 4.615736 2.394123 5.479863 6.694568 5.999950 2.425973 6.895661 1.394749 1.389786 5.843610 0.000000 8.152367 5.536318 2.414469 3.739964 5.087982 4.178815 6.006694 2.430161 1.399093 3.711531 5.870683 2.429463 7.377972 7.255991 2.730209 7.904825 0.000000 7.889727 6.271876 1.347802 4.192741 5.329757 4.992697 6.468718 2.756706 2.394865 4.829104 5.794757 3.681010 7.760179 7.192727 2.297489 8.053947 1.385084 0.000000 1.425960 6.302283 8.155450 6.228141 4.816124 6.980945 4.934324 7.151716 8.527942 8.375574 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2.196296 6.931257 1.093984 9.065748 9.198835 2.564383 5.049674 7.538456 4.341217 9.083034 2.493683 6.276186 0.000000 9.196794 6.291218 3.427124 4.669301 6.080659 4.893176 6.911498 3.470698 2.193040 4.135843 6.927586 2.748048 8.306583 8.312588 3.867842 8.924657 1.095974 2.167965 10.615715 6.911451 4.848248 6.716893 2.512436 9.024375 4.960018 10.018492 0.000000 8.739268 7.472680 2.100281 5.338255 6.450761 6.151779 7.649385 3.899838 3.451276 5.905505 6.808777 4.680520 8.924516 8.207391 3.305640 9.165059 2.178631 1.095265 10.198351 8.304294 6.840524 6.218074 4.846686 9.836371 4.164159 10.225986 2.518913 0.000000 2.133344 6.525653 8.586725 6.558815 5.130819 7.252452 5.151566 7.511994 8.897486 8.666681 4.095329 9.381971 4.216348 2.785494 7.423613 2.871718 9.921135 9.747646 1.108639 7.059124 9.290420 4.501543 10.470162 4.739132 6.533041 2.361001 10.959216 10.666191 0.000000 2.133348 6.525324 8.586515 6.558514 5.130542 7.252120 5.151272 7.511708 8.897163 8.666325 4.095105 9.381616 4.216099 2.785315 7.423399 2.871535 9.920821 9.747378 1.108641 7.058803 9.290052 4.501351 10.469790 4.738905 6.532904 2.360971 10.958882 10.665927 1.808606 0.000000 2.045748 7.483780 8.424276 7.070822 5.715047 7.999460 6.080030 7.790245 9.235679 9.399344 4.422672 9.931064 5.363544 3.332560 7.409009 3.957549 10.091138 9.700259 1.100354 8.148658 10.146273 4.456855 11.024695 6.047306 6.393409 3.658133 11.171674 10.520790 1.803720 1.803730 0.000000 0.7360992 0.2395370 0.1809395 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8494 LenP2D= 28173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.99D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -800.359005695022 -800.440922498661 -0.081916803640 -800.539112354239 -0.098189855577 -800.316788937563 0.222323416676 -800.547520847516 -0.230731909954 -800.572499997687 -0.024979150171 -800.572780622707 -0.000280625020 -800.572818895761 -0.000038273054 -800.572931178315 -0.000112282555 -800.572930173196 0.000001005119 -800.572931741039 -0.000001567842 -800.572931801621 -0.000000060582 -800.572931832379 -0.000000030758 -800.572931833656 -0.000000001276 -800.572931833826 -0.000000000170 -800.572931833820 0.000000000005 -800.572931833838 -0.000000000017 -800.572931834 17 7.979929944515e+02 -4.453988318469e+03 1.560239291024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 2818572288 MDV= 2553786778 LenX= 2553786778 LenY= 2553740541 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04321145e+00 2.30451326e+00 1.40233665e-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 30 31 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004781119 -0.035926425 -0.000017087 0.000424017 0.040017576 -0.000026178 -0.020757857 -0.007987539 -0.000001638 0.010263965 -0.021747738 0.000004487 -0.002385516 -0.038096282 -0.000043457 -0.003724193 0.004195192 0.000024198 -0.018377160 0.016053424 0.000002761 -0.023631126 -0.001306959 0.000006248 0.005341049 0.001699026 -0.000007176 0.017763571 0.003876332 -0.000007114 0.008841603 -0.009876591 -0.000020276 -0.002598445 0.038287524 0.000018589 0.006486994 0.004098329 0.000030878 0.012154833 0.004700593 0.000089289 -0.000694616 -0.024328418 -0.000005251 -0.009113027 0.034413838 -0.000048975 0.011966815 -0.009554219 0.000022782 0.024412328 -0.003508941 -0.000025292 -0.015709971 -0.012575979 -0.000049096 -0.000736601 0.006337944 -0.000002247 0.000747036 0.006798236 0.000004442 0.000401613 -0.005874148 0.000000632 0.005353114 -0.000205869 0.000001096 -0.002877739 0.005953491 -0.000004375 -0.009552682 -0.000547742 -0.000006568 -0.005053673 -0.003993143 -0.000005940 0.004588606 0.003880439 -0.000002427 0.006857634 -0.004241108 0.000011547 -0.003379626 0.007847394 -0.004030942 -0.003386288 0.007896093 0.004087534 0.001594224 -0.006284331 -0.000000445 0.040017576 0.011653290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.591594917532 -800.591628032208 -0.000033114676 -800.591623432085 0.000004600122 -800.591642243351 -0.000018811266 -800.591642796600 -0.000000553249 -800.591642905652 -0.000000109052 -800.591642913969 -0.000000008317 -800.591642915520 -0.000000001551 -800.591642915581 -0.000000000060 -800.591642915619 -0.000000000038 -800.591642915607 0.000000000011 -800.591642916 11 7.966693075547e+02 -4.415442166565e+03 1.541824535405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754591. IVT= 158996 IEndB= 158996 NGot= 2818572288 MDV= 2553786778 LenX= 2553786778 LenY= 2553740541 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788592 -14.050215 -13.989972 -9.962794 -9.954241 -9.950151 -9.947986 -9.928141 -9.924899 -9.924062 -9.923674 -9.923257 -9.919037 -9.917364 -9.917303 -9.917161 -9.912667 -9.909384 -9.904463 -0.965206 -0.908629 -0.854206 -0.780483 -0.774106 -0.724820 -0.707471 -0.689891 -0.681460 -0.657127 -0.632476 -0.598384 -0.580990 -0.559398 -0.549141 -0.528867 -0.505219 -0.487680 -0.473381 -0.457919 -0.443801 -0.424097 -0.417940 -0.411422 -0.408241 -0.399747 -0.393137 -0.383646 -0.378418 -0.375428 -0.363351 -0.355403 -0.353135 -0.330571 -0.327698 -0.325118 -0.302215 -0.299008 -0.278640 -0.271958 -0.264862 -0.234456 -0.226178 -0.192800 -0.190577 -0.176614 -0.084503 -0.045664 -0.041384 -0.014737 0.006780 0.043279 0.049563 0.049636 0.082253 0.089605 0.098639 0.107465 0.108296 0.117841 0.130963 0.137215 0.141824 0.146913 0.150466 0.160595 0.167669 0.168536 0.176067 0.184925 0.190835 0.195951 0.205040 0.216567 0.224021 0.228628 0.231492 0.239359 0.253811 0.258799 0.272070 0.277180 0.279751 0.286703 0.288789 0.293901 0.301644 0.305905 0.308972 0.323578 0.332803 0.334975 0.338751 0.343104 0.351220 0.351760 0.359341 0.367934 0.372491 0.377847 0.380581 0.388619 0.391930 0.407225 0.416228 0.417506 0.420725 0.421673 0.428758 0.430489 0.435281 0.439975 0.451394 0.467230 0.474970 0.481166 0.496974 0.505097 0.521953 0.533787 0.552261 0.571938 0.575289 0.583724 0.600802 0.601903 0.615593 0.629899 0.642733 0.645458 0.657250 0.665080 0.681903 0.693120 0.723304 0.749814 0.760382 0.786942 0.794463 0.803616 0.821687 0.836495 0.857067 0.865971 0.889694 0.907527 0.938832 0.945499 0.958559 0.968459 0.981671 0.988894 1.009349 1.030633 1.041885 1.043321 1.055436 1.078195 1.108391 1.114839 1.135080 1.139475 1.166004 1.175876 1.202846 1.238069 1.253923 1.292268 1.335474 1.355362 1.394258 1.424524 1.459504 1.497080 1.544587 1.798416 22.257727 22.444898 22.492839 22.513846 22.549075 22.566755 22.580706 22.606131 22.636638 22.648156 22.695211 22.721575 22.727677 22.752589 22.783062 22.821816 31.515135 31.538535 41.564930 29.116455 22.044814 22.046525 15.956712 15.953649 15.958345 15.953766 15.953719 15.953777 15.952884 15.955575 15.954607 15.952758 15.951973 15.954885 15.954794 15.955055 15.953537 15.953309 2.534781 1.808991 1.818660 1.583028 1.622174 1.614393 1.700200 1.651127 1.723316 1.704623 1.652277 1.530108 1.633614 1.554980 1.605115 1.495316 1.568890 1.297057 1.579753 1.403364 1.440751 1.392816 1.532276 1.148406 1.407562 1.238201 1.047600 1.378593 1.363755 1.345057 1.522438 1.588780 1.045896 1.456333 1.156056 1.543963 1.598918 1.254543 2.083833 1.174891 1.471305 1.224557 1.430872 1.891037 1.338491 1.698814 1.484954 1.560017 1.498610 1.675826 1.619118 1.710491 1.831123 1.500935 1.344152 1.182970 1.278545 1.872867 1.240617 1.225247 1.230259 1.424883 1.841315 1.405359 1.579304 1.379082 1.365556 1.201898 1.255562 1.189746 1.586000 1.638112 1.843787 1.228719 1.732241 1.272787 1.109250 1.293751 1.273071 1.558812 1.493708 1.743650 1.300904 1.368678 1.370306 1.488526 2.167996 1.365321 2.363187 1.838320 1.465692 1.902544 1.731520 2.045699 1.801421 1.417665 1.385132 2.201506 1.501757 1.506013 1.652563 2.005666 2.160254 2.192855 2.557504 1.457511 2.138822 1.509053 2.140716 1.498269 2.362071 2.326857 2.303182 1.477078 2.509200 2.204357 1.518568 2.064048 2.209777 1.650754 2.568203 2.180341 1.764303 2.692010 1.800949 2.519497 2.617385 2.400669 3.163651 3.007754 2.025493 2.227043 2.775440 2.337856 2.622594 2.374554 2.330703 2.251616 2.758547 2.387232 2.979835 2.325608 2.880360 2.608917 2.626763 2.539503 2.864628 2.785516 2.962519 2.815502 2.931147 2.940470 2.756331 2.666201 2.830060 2.494414 2.609440 2.815566 2.750289 2.900930 2.738182 2.952614 2.744692 2.845327 2.567115 2.752873 2.875971 3.170716 3.011469 2.945361 3.036461 2.896538 3.492350 3.792495 3.304876 5.381143 57.411902 57.407796 57.403400 57.390446 57.407680 57.408474 57.408788 57.406316 57.406360 57.403896 57.399275 57.399732 57.395184 57.395358 57.385970 57.383801 80.071836 80.067936 105.841337 7.966693075547D+02 PT1046.099S 2017-07-22T14:15:32.000+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 30 31 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.236901 -0.433081 0.019622 0.051517 0.185559 0.208248 0.187631 0.275857 0.454019 -0.401762 -0.492642 -0.464147 -0.402451 0.341519 -0.518772 -0.380870 -0.379013 -0.403641 -0.565538 0.302328 0.241288 0.247901 0.243525 0.235550 0.250648 0.254588 0.243023 0.243761 0.220324 0.220384 0.251528 0.00000 -9.95015 -9.94799 -9.92814 -9.92490 -9.92406 -9.92367 -9.92326 -9.91904 -9.91736 -9.91730 -9.91716 -9.91267 -9.90938 -9.90446 -0.96521 -0.90863 -0.85421 -0.78048 -0.77411 -0.72482 -0.70747 -0.68989 -0.68146 -0.65713 -0.63248 -0.59838 -0.58099 -0.55940 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 1.13232 0.85937 0.94412 0.90217 0.99157 1.12160 1.31905 0.16536 0.34858 0.48274 1.15908 0.83116 0.81991 0.74211 0.96690 0.99061 1.17480 0.14508 0.16741 0.47108 1.15980 0.83029 0.89198 0.75098 0.92874 1.16787 0.81299 -0.11807 0.28490 0.28835 1.17424 0.81377 0.74147 0.49181 0.90897 0.90000 0.82767 -0.15952 0.00294 0.23822 1.17429 0.81378 0.74569 0.46363 0.90350 0.91106 0.81129 -0.11867 -0.11194 0.22437 1.17433 0.81389 0.76027 0.33139 0.86573 0.90888 0.81641 -0.04964 -0.03654 0.20670 1.17431 0.81392 0.75801 0.32959 0.90681 0.85663 0.83253 -0.08088 0.00646 0.20965 1.17432 0.81374 0.74908 0.49081 0.91130 0.92356 0.77953 -0.22847 -0.08682 0.21523 1.17435 0.81385 0.75377 0.44374 0.91693 0.91881 0.77093 -0.27870 -0.15487 0.21091 1.17433 0.81410 0.74612 0.54422 0.90901 0.94118 0.78188 0.04292 0.17410 0.25410 1.17428 0.81398 0.74256 0.58427 0.90164 0.94363 0.79579 0.09910 0.18440 0.24586 1.17437 0.81402 0.75092 0.57647 0.93828 0.90959 0.76399 0.17287 0.09771 0.24931 1.17431 0.81412 0.74217 0.54917 0.90634 0.93364 0.79662 0.03713 0.15737 0.25663 1.17445 0.81396 0.77154 0.33100 0.89525 0.81508 0.82134 -0.10230 -0.03725 0.20776 1.17438 0.81399 0.76018 0.54647 0.92725 0.90838 0.75492 0.18369 0.19430 0.22827 1.17432 0.81413 0.74483 0.55504 0.93650 0.89447 0.80146 0.13329 0.01143 0.28596 1.17436 0.81397 0.75105 0.55827 0.93224 0.92871 0.75972 0.14325 0.05240 0.25496 1.17441 0.81419 0.76390 0.50425 0.89090 0.93078 0.76548 0.12627 0.17167 0.23413 1.17435 0.81432 0.74784 0.68549 0.69507 0.97878 0.96224 0.05899 0.23490 0.18674 0.49273 0.20305 0.51456 0.24888 0.51309 0.23824 0.51477 0.24547 0.51496 0.25295 0.52082 0.23712 0.51540 0.24247 0.51443 0.25055 0.51689 0.24383 0.51177 0.27092 0.51177 0.27092 0.51283 0.24155 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.266874 -0.468150 0.002159 0.060439 0.183013 0.208573 0.192966 0.257711 0.430283 -0.381954 -0.485520 -0.447522 -0.367505 0.309179 -0.491814 -0.351426 -0.368940 -0.375981 -0.538697 0.304217 0.236568 0.248677 0.239760 0.232082 0.242065 0.242133 0.235020 0.239286 0.217314 0.217316 0.245621 0.00000 -1.00999511e+00 2.26367945e+00 1.69765011e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5672 5.7537 0.0000 6.3004 -80.6946 -102.7682 -116.5524 6.5922 -0.0026 -0.0017 19.3105 -2.7631 -16.5474 6.5922 -0.0026 -0.0017 -57.8070 102.3168 -0.0671 -21.9642 0.3776 -0.0011 1.7296 -4.1960 -0.0254 0.0069 -4481.2503 -1777.8467 -132.7207 135.3630 0.0162 54.3000 0.0578 0.1025 0.0773 -1190.7512 -1039.6417 -367.1026 -0.0205 0.0212 -3.7324 0 -800.5916429 2.757E-9 4.084E-4 14.3568588,-2.0543026,-12.3025562,4.901141,-0.0019194,-0.0012917 C01 [X(C16H12N2O1)] -1.0099951 2.2636795 0.000017 @ 0.000618410 -0.001440597 0.000002512 0.000181640 -0.000231626 -0.000003129 -0.000903269 0.000293100 0.000000416 0.000108053 0.000457623 -0.000001178 0.000016795 0.000203438 0.000000151 -0.000367320 -0.000315670 0.000002883 0.000131592 -0.000233305 0.000001023 0.000248954 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AuxInfo=1/0/N:19,12,16,10,13,17,18,11,15,9,14,5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s8;s6;s5;s9s10;s7;s1s11;s3s8;s13s14;s9;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000148963 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,12,16,10,13,17,18,11,15,9,14,5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s8;s6;s5;s9s10;s7;s1s11;s3s8;s13s14;s9;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24586.inp" -scrdir="/scratch/" chk=000148963-Freq.chk nprocshared=8 mem=21GB #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 000148963 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001933 0.000407 0.004114 0.001406 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.432367e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.3567101910 214 504 214 65 65 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,12,16,10,13,17,18,11,15,9,14,5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s8;s6;s5;s9s10;s7;s1s11;s3s8;s13s14;s9;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584328 0.000000 6.642625 6.084753 0.000000 5.025314 2.305073 3.794578 0.000000 3.684702 2.309260 4.635589 1.460639 0.000000 5.987752 1.398533 4.935041 1.430544 2.319319 0.000000 4.203201 1.405391 5.965136 2.330358 1.444047 2.286048 0.000000 5.777689 3.650630 2.467451 1.438425 2.674540 2.468419 3.757846 0.000000 7.214677 4.201258 2.867132 2.482215 3.914003 2.814456 4.723879 1.453128 0.000000 7.374886 2.534448 5.167312 2.509474 3.690557 1.423813 3.672542 2.899790 2.469594 0.000000 2.377418 3.634101 4.788794 2.653142 1.414872 3.722991 2.459223 3.464758 4.874997 5.062299 0.000000 7.885356 3.753167 4.307949 2.864468 4.288244 2.418012 4.670154 2.511617 1.440822 1.393289 5.508835 0.000000 3.771723 2.544232 7.129319 3.678440 2.495011 3.662328 1.406582 5.072277 6.115310 5.007622 2.871721 6.066080 0.000000 1.406902 4.185898 6.166082 3.868378 2.439101 4.677337 2.798104 4.842266 6.220984 6.087864 1.412237 6.722498 2.460800 0.000000 5.520334 4.850505 1.351949 2.545742 3.284633 3.819466 4.630135 1.435140 2.462522 4.331761 3.503143 3.793253 5.777651 4.903862 0.000000 2.498963 3.773358 7.208005 4.272522 2.845225 4.661320 2.419543 5.508146 6.750128 6.072757 2.474971 6.963854 1.410704 1.427121 5.882418 0.000000 8.128706 5.628446 2.444968 3.776256 5.131165 4.244048 6.081741 2.469278 1.429717 3.780561 5.889919 2.507158 7.452491 7.287502 2.772550 7.972821 0.000000 7.848720 6.384150 1.381109 4.243853 5.380916 5.075754 6.558430 2.805584 2.447458 4.917038 5.817522 3.776223 7.844017 7.226244 2.337505 8.128072 1.398580 0.000000 1.459418 6.501471 8.101116 6.307231 4.893035 7.119419 5.096759 7.171722 8.591868 8.535843 3.717413 9.168793 4.293702 2.455524 6.975565 2.883286 9.556717 9.306355 0.000000 6.340807 1.017127 7.026664 3.284436 3.291130 2.153028 2.160405 4.568094 4.933225 2.874343 4.557465 4.233668 2.902771 4.934243 5.825904 4.275310 6.358806 7.228688 7.118480 0.000000 8.156572 2.847951 6.237668 3.497460 4.511656 2.197584 4.185053 3.995424 3.467444 1.095721 5.919682 2.169820 5.389894 6.813886 5.427418 6.599082 4.674055 5.898751 9.225650 2.790424 0.000000 2.537417 4.515165 4.130662 3.034847 2.206259 4.330988 3.472601 3.392998 4.845690 5.543592 1.091934 5.733571 3.962488 2.152326 2.983312 3.445996 5.634446 5.311935 3.994420 5.487659 6.502176 0.000000 8.979140 4.679528 4.929591 3.960228 5.382075 3.420681 5.701621 3.493670 2.188582 2.162481 6.602074 1.095971 7.082835 7.817661 4.650242 8.030955 2.729229 4.120477 10.264664 5.015876 2.505838 6.796679 0.000000 4.670322 2.877784 8.115048 4.515000 3.492361 4.198748 2.187850 5.945528 6.855751 5.410335 3.967073 6.608435 1.095365 3.454684 6.768439 2.177832 8.240461 8.746009 4.949398 2.845701 5.583717 5.057670 7.556688 0.000000 4.575117 5.009700 2.069146 2.816574 3.038286 4.230123 4.476877 2.200110 3.466817 5.017965 2.815292 4.700466 5.428366 4.143793 1.093936 5.284675 3.865407 3.307038 6.034204 6.022948 6.100568 2.064117 5.631931 6.484510 0.000000 2.774585 4.691011 8.242736 5.363557 3.939192 5.687686 3.410384 6.599918 7.842732 7.082924 3.464424 8.025421 2.165485 2.196297 6.931257 1.093985 9.065748 9.198835 2.564382 5.049673 7.538457 4.341218 9.083034 2.493683 6.276187 0.000000 9.196794 6.291218 3.427125 4.669301 6.080659 4.893177 6.911498 3.470698 2.193040 4.135842 6.927586 2.748048 8.306584 8.312588 3.867842 8.924657 1.095975 2.167966 10.615714 6.911451 4.848247 6.716893 2.512435 9.024376 4.960018 10.018492 0.000000 8.739268 7.472680 2.100282 5.338255 6.450761 6.151779 7.649386 3.899838 3.451276 5.905506 6.808777 4.680520 8.924516 8.207391 3.305640 9.165059 2.178631 1.095265 10.198351 8.304294 6.840524 6.218074 4.846686 9.836372 4.164159 10.225986 2.518913 0.000000 2.133344 6.525653 8.586724 6.558814 5.130819 7.252452 5.151566 7.511993 8.897486 8.666681 4.095329 9.381971 4.216347 2.785494 7.423613 2.871717 9.921134 9.747645 1.108639 7.059123 9.290420 4.501543 10.470162 4.739132 6.533041 2.361001 10.959216 10.666191 0.000000 2.133349 6.525325 8.586515 6.558514 5.130543 7.252121 5.151273 7.511709 8.897163 8.666325 4.095105 9.381616 4.216099 2.785316 7.423400 2.871535 9.920821 9.747378 1.108641 7.058803 9.290053 4.501352 10.469791 4.738905 6.532904 2.360972 10.958883 10.665928 1.808606 0.000000 2.045749 7.483779 8.424275 7.070821 5.715047 7.999460 6.080030 7.790245 9.235679 9.399343 4.422671 9.931064 5.363543 3.332560 7.409009 3.957548 10.091137 9.700258 1.100354 8.148657 10.146272 4.456855 11.024694 6.047306 6.393409 3.658132 11.171674 10.520790 1.803720 1.803729 0.000000 C16H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,12,16,10,13,17,18,11,15,9,14,5,8,7,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s4;s8;s6;s5;s9s10;s7;s1s11;s3s8;s13s14;s9;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7360993 0.2395371 0.1809395 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= 9591 NPrTT= 49890 LenC2= 8494 LenP2D= 28173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.99D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -800.395801682583 -800.464868886261 -0.069067203678 -800.551816597686 -0.086947711425 -800.267762709551 0.284053888135 -800.558954589872 -0.291191880321 -800.591208660886 -0.032254071014 -800.591528800723 -0.000320139837 -800.591582989269 -0.000054188546 -800.591584063623 -0.000001074354 -800.591643173610 -0.000059109987 -800.591643172230 0.000000001380 -800.591643513437 -0.000000341206 -800.591643595675 -0.000000082238 -800.591643617345 -0.000000021670 -800.591643618416 -0.000000001070 -800.591643618474 -0.000000000058 -800.591643618465 0.000000000009 -800.591643618 17 7.966692909304e+02 -4.415442041620e+03 1.541824396880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754943. IVT= 159348 IEndB= 159348 NGot= 2818572288 MDV= 2553786426 LenX= 2553786426 LenY= 2553740189 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604920. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 9.97D+02 2.25D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 1.78D+02 1.79D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 2.04D+00 1.18D-01. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 1.63D-03 3.24D-03. 77 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 3.64D-07 4.90D-05. 18 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 2.02D-11 3.30D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 3.12D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.662 -10.199 219.474 -0.005 -0.010 77.747 638.921 -26.983 525.914 -0.005 -0.027 119.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.800S 2017-07-22T14:19:11.000+02:00 -18.78860 -14.05022 -13.98997 -9.96280 -9.95424 -9.95015 -9.94799 -9.92814 -9.92490 -9.92406 -9.92368 -9.92326 -9.91904 -9.91736 -9.91731 -9.91716 -9.91267 -9.90939 -9.90447 -0.96521 -0.90863 -0.85420 -0.78048 -0.77410 -0.72482 -0.70747 -0.68989 -0.68146 -0.65713 -0.63248 -0.59839 -0.58099 -0.55940 -0.54914 -0.52887 -0.50522 -0.48768 -0.47338 -0.45792 -0.44380 -0.42410 -0.41794 -0.41142 -0.40824 -0.39975 -0.39314 -0.38365 -0.37842 -0.37543 -0.36335 -0.35540 -0.35314 -0.33057 -0.32770 -0.32512 -0.30222 -0.29901 -0.27864 -0.27196 -0.26486 -0.23446 -0.22618 -0.19280 -0.19058 -0.17662 -0.08450 -0.04566 -0.04139 -0.01474 0.00678 0.04328 0.04956 0.04964 0.08225 0.08961 0.09864 0.10746 0.10830 0.11784 0.13096 0.13721 0.14182 0.14691 0.15047 0.16059 0.16767 0.16854 0.17605 0.18493 0.19083 0.19595 0.20503 0.21657 0.22402 0.22862 0.23149 0.23934 0.25378 0.25879 0.27207 0.27718 0.27972 0.28668 0.28879 0.29390 0.30164 0.30589 0.30897 0.32358 0.33279 0.33497 0.33875 0.34310 0.35123 0.35177 0.35933 0.36794 0.37249 0.37784 0.38058 0.38861 0.39193 0.40722 0.41623 0.41750 0.42072 0.42167 0.42876 0.43049 0.43529 0.43998 0.45140 0.46722 0.47497 0.48117 0.49697 0.50509 0.52196 0.53378 0.55227 0.57194 0.57528 0.58373 0.60080 0.60191 0.61560 0.62990 0.64274 0.64547 0.65725 0.66508 0.68191 0.69312 0.72330 0.74982 0.76038 0.78694 0.79446 0.80362 0.82169 0.83649 0.85707 0.86597 0.88969 0.90752 0.93881 0.94550 0.95856 0.96846 0.98167 0.98889 1.00934 1.03060 1.04188 1.04332 1.05544 1.07816 1.10838 1.11482 1.13507 1.13947 1.16599 1.17586 1.20284 1.23806 1.25391 1.29227 1.33546 1.35536 1.39426 1.42453 1.45950 1.49708 1.54458 1.79842 22.25773 22.44489 22.49284 22.51384 22.54907 22.56675 22.58071 22.60613 22.63664 22.64816 22.69521 22.72157 22.72768 22.75259 22.78306 22.82181 31.51513 31.53854 41.56493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.266861 -0.468151 0.002171 0.060371 0.182861 0.208693 0.193015 0.257795 0.430223 -0.381948 -0.485523 -0.447540 -0.367496 0.309067 -0.491798 -0.351302 -0.368954 -0.375991 -0.538695 0.304216 0.236566 0.248685 0.239765 0.232092 0.242049 0.242118 0.235030 0.239288 0.217315 0.217317 0.245624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C C C C C C C -0.266861 -0.163935 0.002171 0.060371 0.182861 0.208693 0.193015 0.257795 0.430223 -0.145382 -0.236839 -0.207775 -0.135404 0.309067 -0.249750 -0.109184 -0.133924 -0.136703 0.141560 0.00000 -9.40617783e-01 2.29339313e+00 1.69532502e-05 3.30662268e+02 -1.01991261e+01 2.19474262e+02 -4.98256694e-03 -1.03191732e-02 7.77465622e+01 -0.0006 -0.0004 0.0007 2.1215 4.2188 7.9389 50.9508 75.4168 90.7463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.9182 75.4127 90.7439 112.9676 161.2745 172.2739 223.9705 233.7061 257.8519 294.3575 323.5674 374.4261 379.0123 406.2170 420.7811 434.3914 481.8690 490.3389 516.1548 518.7302 545.1475 573.4953 596.7740 615.9900 650.8113 701.7400 702.0373 747.1496 751.2093 759.4350 790.8543 792.0016 810.1866 821.0258 848.4379 873.7334 877.5014 911.8620 916.1259 949.1413 951.9588 967.9561 999.6908 1013.3667 1047.6075 1113.3481 1118.8800 1134.0394 1155.5414 1174.4611 1187.7925 1205.1481 1226.7172 1235.2123 1257.3926 1292.1787 1302.6033 1326.4022 1339.5322 1379.6857 1402.9997 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