Gaussian 09 GINC-KIMIK2023 CBGUSER 000273146 EM64L-G09RevD.01 13-Mar-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 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,13,14,8,9,11,10,6,5,7,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s5;s6;s4;s7s9;s1s3s6;s8;s10s13;s1;s15;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14943.inp" -scrdir="/scratch/" chk=000273146.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 000273146 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 13 13 14 15 15 15 16 16 16 12 15 7 12 5 7 10 6 8 9 12 11 13 17 11 18 14 19 20 14 21 22 16 23 24 25 26 27 1.3809 1.4715 1.2105 1.2173 1.4063 1.5051 1.4117 1.4113 1.4403 1.4223 1.4619 1.4279 1.3641 1.1046 1.3658 1.0996 1.3649 1.1036 1.0914 1.43 1.0924 1.0896 1.5132 1.1035 1.1037 1.0967 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 7 4 4 6 5 5 9 2 2 4 5 5 13 6 6 11 4 4 14 7 7 9 1 1 3 8 8 14 10 10 13 1 1 1 16 16 23 15 15 15 25 25 26 1 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 15 15 15 16 16 16 16 16 16 15 7 10 10 6 8 8 9 12 12 4 11 11 13 17 17 11 18 18 14 19 19 9 20 20 3 6 6 14 21 21 13 22 22 16 23 24 23 24 24 25 26 27 26 27 27 116.298 122.3944 120.203 117.4026 118.4776 117.3981 124.1243 120.221 120.8078 118.9713 114.7033 130.8425 114.4542 121.6944 117.0478 121.2579 121.7423 117.9927 120.265 121.4091 115.2117 123.3793 122.7105 115.4227 121.8668 119.7065 110.7089 129.5846 119.771 121.2705 118.9585 119.5244 120.8675 119.6082 103.7084 107.5309 107.7123 113.7331 113.7304 109.8907 111.1559 111.4388 111.449 107.9367 107.9389 106.717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 7 7 10 10 5 5 10 10 5 5 7 7 4 4 8 8 4 4 6 6 5 5 12 12 5 5 9 9 2 2 4 4 5 5 17 17 6 6 18 18 4 4 19 19 8 8 21 21 1 1 1 23 23 23 24 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 15 15 15 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 6 16 23 24 6 8 6 8 2 11 2 11 14 19 14 19 9 12 9 12 13 17 13 17 11 18 11 18 1 3 1 3 9 20 9 20 14 21 14 21 7 20 7 20 13 22 13 22 10 22 10 22 25 26 27 25 26 27 25 26 27 -0.0563 179.951 178.589 -60.6464 57.7417 0.0151 -179.9892 -179.9865 0.0092 179.9714 -0.0316 -0.027 179.9699 -0.0001 -179.9953 179.9984 0.0032 0.0061 -179.9953 -179.9893 0.0093 -0.0104 179.9872 179.985 -0.0174 -0.0094 179.9891 179.9919 -0.0096 -179.9868 0.0214 0.0118 -179.98 -179.975 0.023 0.0286 -179.9734 0.0025 -179.9998 -179.995 0.0028 -0.0097 179.9924 179.9918 -0.0061 -0.0082 179.9904 179.9867 -0.0148 0.007 -179.9916 -179.9909 0.0105 -179.9967 -59.5503 59.5472 63.5197 -176.0339 -56.9364 -63.297 57.1493 176.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6343 LenP2D= 21453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.84D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00591 0.00726 0.00936 0.01196 0.01261 0.01296 0.01643 0.01678 0.01802 0.01893 0.01931 0.01944 0.02066 0.02092 0.02094 0.02115 0.02207 0.02262 0.02319 0.05398 0.05609 0.05733 0.05824 0.06119 0.11118 0.12731 0.13495 0.14771 0.16000 0.16000 0.16001 0.16002 0.16005 0.16030 0.16114 0.16684 0.21989 0.22075 0.22201 0.22710 0.24516 0.24605 0.24971 0.25009 0.26195 0.26888 0.29156 0.31307 0.33094 0.33175 0.33278 0.33296 0.33581 0.33820 0.33827 0.34070 0.34479 0.34551 0.34750 0.34885 0.35582 0.37653 0.38525 0.39979 0.40611 0.41207 0.41357 0.43660 0.49269 0.49786 0.50584 0.51644 0.62772 0.77569 0.96018 RFO step: Lambda=-7.14468628D-08. 1 2 0.00025485 0.00000011 0.00000013 0.00000008 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 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 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 2.65580 2.81912 2.39356 2.38954 2.67770 2.83652 2.63174 2.70540 2.71765 2.69698 2.79370 2.70736 2.62943 2.06275 2.62889 2.06471 2.61237 2.06534 2.06436 2.70414 2.06811 2.06451 2.88265 2.08841 2.08825 2.08873 2.08533 2.08533 2.01842 2.15860 2.11953 2.00505 2.06750 2.03764 2.17804 2.07246 2.11998 2.09074 2.06084 2.23380 1.98855 2.11972 2.03188 2.13159 2.14367 2.05096 2.08856 2.12193 1.97994 2.18132 2.13558 2.02686 2.12075 2.11098 1.94386 2.22835 2.09321 2.09248 2.09750 2.07434 2.08508 2.12377 1.86163 1.89233 1.89297 1.96481 1.96490 1.88487 1.91530 1.93685 1.93697 1.89029 1.89021 1.89294 -0.00055 3.14135 3.12996 -1.03314 1.00942 -0.00008 3.14120 -3.14132 -0.00004 3.14075 -0.00163 -0.00117 3.13963 0.00086 -3.14092 -3.14041 0.00100 0.00130 -3.13979 -3.13995 0.00215 -0.00064 3.14071 3.14061 -0.00122 -0.00076 3.14089 3.14034 -0.00119 3.13705 -0.00422 -0.00403 3.13789 -3.14027 0.00046 0.00220 -3.14025 0.00053 -3.14132 -3.14080 0.00052 -0.00113 3.14137 3.14040 -0.00029 -0.00097 3.14093 3.14083 -0.00046 0.00028 3.14156 -3.14105 0.00023 3.13896 -1.05569 1.05045 1.06558 -3.12907 -1.02293 -1.07001 1.01853 3.12467 0.00007 0.00004 0.00004 0.00008 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00008 0.00001 -0.00002 0.00004 -0.00007 0.00027 -0.00005 0.00004 -0.00001 -0.00006 -0.00007 -0.00007 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00008 0.00012 -0.00004 -0.00003 0.00002 0.00001 0.00005 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00007 -0.00018 -0.00018 -0.00020 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00001 0.00012 0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00005 0.00002 -0.00001 0.00005 0.00005 0.00002 0.00007 0.00006 0.00010 0.00009 0.00005 0.00002 -0.00025 0.00007 -0.00009 0.00004 0.00002 0.00009 0.00014 -0.00005 0.00001 -0.00009 0.00002 -0.00002 0.00002 0.00001 0.00007 0.00000 -0.00001 0.00010 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00006 -0.00004 0.00000 0.00004 -0.00001 -0.00003 0.00004 0.00007 0.00002 -0.00009 0.00020 -0.00030 0.00010 0.00004 -0.00009 0.00006 -0.00005 -0.00002 0.00008 0.00002 -0.00008 0.00006 -0.00007 -0.00003 0.00010 0.00018 -0.00006 -0.00011 0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00002 0.00012 0.00005 0.00002 -0.00001 -0.00003 -0.00015 -0.00012 0.00001 0.00001 0.00002 0.00002 0.00005 -0.00018 0.00015 0.00042 0.00051 0.00038 -0.00018 -0.00018 0.00001 0.00001 -0.00095 0.00053 -0.00113 0.00035 -0.00003 -0.00008 0.00014 0.00010 -0.00016 -0.00001 -0.00016 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00012 0.00025 -0.00003 0.00010 -0.00039 -0.00003 -0.00024 0.00012 0.00109 0.00108 -0.00057 -0.00058 -0.00002 -0.00001 -0.00002 -0.00001 0.00028 0.00029 0.00015 0.00016 0.00003 0.00000 0.00008 0.00005 0.00000 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00008 -0.00010 -0.00014 -0.00006 0.00012 0.00008 0.00017 0.00013 0.00011 0.00007 0.00009 -0.00006 0.00002 0.00002 -0.00005 0.00003 -0.00004 0.00002 0.00007 -0.00004 0.00002 -0.00005 0.00003 0.00002 0.00003 0.00001 0.00005 0.00000 -0.00002 0.00012 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00008 0.00002 -0.00010 0.00012 -0.00018 0.00006 0.00001 -0.00008 0.00007 -0.00001 -0.00002 0.00003 0.00000 -0.00007 0.00007 -0.00007 0.00002 0.00005 0.00018 -0.00007 -0.00011 0.00003 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00014 0.00005 0.00003 -0.00001 -0.00003 -0.00017 -0.00018 0.00002 0.00002 0.00003 0.00003 0.00009 -0.00021 0.00023 0.00024 0.00033 0.00017 -0.00017 -0.00018 0.00002 0.00002 -0.00099 0.00054 -0.00117 0.00036 -0.00003 -0.00008 0.00014 0.00010 -0.00017 -0.00001 -0.00017 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00012 0.00025 -0.00003 0.00010 -0.00039 0.00009 -0.00023 0.00025 0.00112 0.00112 -0.00059 -0.00060 -0.00002 -0.00001 -0.00001 0.00000 0.00030 0.00030 0.00016 0.00017 0.00002 -0.00001 0.00007 0.00004 0.00000 0.00003 -0.00001 0.00002 0.00006 -0.00001 0.00013 -0.00008 -0.00014 -0.00001 0.00017 0.00010 0.00024 2.65593 2.81923 2.39363 2.38963 2.67765 2.83654 2.63176 2.70535 2.71768 2.69694 2.79372 2.70744 2.62939 2.06278 2.62883 2.06474 2.61239 2.06537 2.06436 2.70419 2.06811 2.06449 2.88277 2.08841 2.08825 2.08873 2.08534 2.08533 2.01833 2.15856 2.11957 2.00505 2.06748 2.03762 2.17808 2.07254 2.12000 2.09065 2.06096 2.23362 1.98861 2.11972 2.03180 2.13166 2.14366 2.05094 2.08858 2.12193 1.97987 2.18138 2.13551 2.02688 2.12080 2.11115 1.94379 2.22824 2.09324 2.09246 2.09749 2.07429 2.08513 2.12376 1.86177 1.89237 1.89299 1.96480 1.96487 1.88470 1.91511 1.93688 1.93700 1.89032 1.89024 1.89302 -0.00076 3.14157 3.13020 -1.03281 1.00960 -0.00025 3.14102 -3.14130 -0.00003 3.13976 -0.00109 -0.00235 3.13999 0.00083 -3.14100 -3.14027 0.00110 0.00113 -3.13980 -3.14011 0.00214 -0.00063 3.14071 3.14061 -0.00123 -0.00064 3.14115 3.14030 -0.00110 3.13667 -0.00413 -0.00426 3.13813 -3.13915 0.00158 0.00161 -3.14085 0.00052 -3.14133 -3.14081 0.00053 -0.00083 -3.14152 3.14056 -0.00012 -0.00094 3.14092 3.14091 -0.00041 0.00028 3.14159 -3.14106 0.00025 3.13902 -1.05569 1.05058 1.06550 -3.12921 -1.02294 -1.06984 1.01863 3.12490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000017 0.001454 0.000255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034675e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 13 13 14 15 15 15 16 16 16 12 15 7 12 5 7 10 6 8 9 12 11 13 17 11 18 14 19 20 14 21 22 16 23 24 25 26 27 1.4054 1.4918 1.2666 1.2645 1.417 1.501 1.3927 1.4316 1.4381 1.4272 1.4784 1.4327 1.3914 1.0916 1.3911 1.0926 1.3824 1.0929 1.0924 1.431 1.0944 1.0925 1.5254 1.1051 1.1051 1.1053 1.1035 1.1035 -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 = 0.0|-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 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 12 5 5 7 4 4 6 5 5 9 2 2 4 5 5 13 6 6 11 4 4 14 7 7 9 1 1 3 8 8 14 10 10 13 1 1 1 16 16 23 15 15 15 25 25 26 1 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 15 15 15 16 16 16 16 16 16 15 7 10 10 6 8 8 9 12 12 4 11 11 13 17 17 11 18 18 14 19 19 9 20 20 3 6 6 14 21 21 13 22 22 16 23 24 23 24 24 25 26 27 26 27 27 115.6468 123.6789 121.4404 114.8808 118.4592 116.7484 124.7924 118.7432 121.4662 119.7906 118.0774 127.9871 113.9355 121.4508 116.4182 122.131 122.8233 117.5111 119.6656 121.5775 113.4423 124.9802 122.3598 116.1304 121.5098 120.95 111.375 127.675 119.9319 119.8901 120.1781 118.8511 119.4661 121.6828 106.6638 108.4223 108.459 112.5756 112.5803 107.9948 109.7383 110.9736 110.9804 108.3059 108.3011 108.4574 -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 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 15 15 12 12 12 7 7 10 10 5 5 10 10 5 5 7 7 4 4 8 8 4 4 6 6 5 5 12 12 5 5 9 9 2 2 4 4 5 5 17 17 6 6 18 18 4 4 19 19 8 8 21 21 1 1 1 23 23 23 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 12 12 15 15 15 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 6 16 23 24 6 8 6 8 2 11 2 11 14 19 14 19 9 12 9 12 13 17 13 17 11 18 11 18 1 3 1 3 9 20 9 20 14 21 14 21 7 20 7 20 13 22 13 22 10 22 10 22 25 26 27 25 26 27 25 26 -0.0313 179.9858 179.3335 -59.1948 57.8357 -0.0044 179.9774 -179.9842 -0.0025 179.9517 -0.0935 -0.0673 179.8875 0.0493 -179.9614 -179.9322 0.0571 0.0744 -179.8967 -179.9057 0.1232 -0.0368 179.9494 179.9436 -0.0702 -0.0436 179.96 179.928 -0.0684 179.7399 -0.2416 -0.2309 179.7877 -179.9244 0.0265 0.1262 -179.9229 0.0305 -179.9846 -179.9549 0.03 -0.0648 -180.013 179.9316 -0.0167 -0.0555 179.9619 179.9565 -0.0261 0.0158 179.9979 -179.9691 0.0131 179.8492 -60.4865 60.1865 61.0532 -179.2825 -58.6095 -61.3071 58.3572 -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 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,14,8,9,11,10,6,5,7,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s5;s6;s4;s7s9;s1s3s6;s8;s10s13;s1;s15;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.166881 0.000000 2.248264 6.399165 0.000000 4.755795 2.292048 4.370975 0.000000 3.662541 3.587919 2.973102 1.406308 0.000000 2.339153 4.087328 2.426344 2.421217 1.411331 0.000000 4.965775 1.210487 5.233489 1.505115 2.551675 2.885768 0.000000 4.331235 4.723044 2.831177 2.432388 1.440346 2.519368 3.843066 0.000000 2.639575 3.607176 3.650788 2.797805 2.456767 1.422343 2.451996 3.805114 0.000000 6.052015 2.665164 5.314442 1.411724 2.442981 3.719645 2.492825 2.779922 4.209173 0.000000 4.003417 2.401051 4.844266 2.466522 2.851864 2.435691 1.427926 4.291117 1.365819 3.749516 0.000000 1.380852 5.549202 1.217339 3.771114 2.498492 1.461913 4.346410 2.968757 2.484873 4.941109 3.751383 0.000000 5.691735 4.903717 4.122295 2.805564 2.449499 3.757618 4.309150 1.364134 4.905167 2.414824 5.109411 4.332683 0.000000 6.450410 4.029991 5.235585 2.421620 2.830947 4.241196 3.766173 2.417193 5.074130 1.364895 4.887366 5.178177 1.429968 0.000000 1.471505 7.631494 2.649023 6.117946 4.911881 3.703969 6.426956 5.297023 4.108084 7.348704 5.469301 2.423331 6.649193 7.588127 0.000000 2.347417 8.242040 4.113149 7.060166 6.009469 4.665496 7.081192 6.610018 4.635882 8.385078 5.908792 3.646221 7.973876 8.792151 1.513174 0.000000 3.964346 5.700666 2.041382 3.419128 2.177552 2.740610 4.723060 1.104609 4.154360 3.884238 4.920427 2.597978 2.155177 3.432899 4.668227 6.088390 0.000000 2.219260 4.530559 3.879766 3.896931 3.437257 2.168065 3.445723 4.683129 1.099647 5.308499 2.142106 2.664439 5.874826 6.144238 3.579659 3.796261 4.843372 0.000000 6.885596 2.241572 6.346984 2.130268 3.406662 4.551303 2.596580 3.881761 4.768392 1.103559 4.009273 5.873114 3.443194 2.176737 8.243402 9.181859 4.985461 5.852662 0.000000 4.637172 2.688987 5.787995 3.449291 3.943029 3.435429 2.137302 5.381836 2.151850 4.619196 1.091365 4.636176 6.167584 5.842898 6.055605 6.248324 6.000466 2.496328 4.682134 0.000000 6.380201 5.962824 4.542789 3.897698 3.447745 4.660193 5.400687 2.145016 5.895766 3.393964 6.182105 4.999526 1.092359 2.179601 7.171366 8.576225 2.504348 6.816688 4.341627 7.247830 0.000000 7.530968 4.676823 6.228076 3.413786 3.920544 5.330795 4.632036 3.397427 6.134282 2.139222 5.853810 6.243540 2.184428 1.089624 8.642383 9.869247 4.327553 7.213230 2.531123 6.755037 2.497223 0.000000 2.088388 7.988841 2.617472 6.354118 5.093929 4.019583 6.788123 5.306649 4.586382 7.508740 5.930709 2.682942 6.616993 7.636836 1.103526 2.202634 4.584566 4.171673 8.443909 6.576556 7.049469 8.660588 0.000000 2.090860 7.989069 2.579439 6.343433 5.077572 4.010766 6.787657 5.278861 4.592245 7.493570 5.937815 2.664657 6.588079 7.614053 1.103697 2.202734 4.549701 4.186777 8.432329 6.590252 7.015446 8.636470 1.806842 0.000000 3.333322 9.330291 4.796616 8.085237 6.976004 5.672180 8.163040 7.455510 5.723177 9.383266 7.004253 4.536287 8.811189 9.714085 2.165672 1.096651 6.827939 4.892643 10.213322 7.338225 9.332158 10.778954 2.585005 2.583672 0.000000 2.594438 8.049964 4.516677 7.040144 6.095692 4.730524 6.928684 6.816260 4.512237 8.390932 5.699623 3.902814 8.166917 8.890757 2.170764 1.098716 6.393193 3.605115 9.126078 5.939366 8.830600 9.971298 3.113222 2.551522 1.775376 0.000000 2.594548 8.052897 4.538772 7.052143 6.111214 4.740249 6.932208 6.838900 4.509577 8.406596 5.695720 3.916692 8.191308 8.911833 2.170866 1.098683 6.418587 3.591481 9.139178 5.928082 8.858274 9.993671 2.550345 3.113498 1.775375 1.763161 0.000000 1.0148169 0.3394728 0.2552073 -10.00992 -9.98423 -9.96754 -9.95362 -9.93718 -9.93415 -9.92660 -9.92567 -9.92450 -9.91046 -9.89196 -1.02309 -0.99218 -0.93806 -0.91367 -0.78554 -0.76716 -0.72244 -0.71285 -0.67895 -0.61568 -0.60841 -0.58614 -0.57582 -0.52847 -0.49893 -0.48383 -0.47760 -0.45587 -0.44197 -0.43481 -0.42433 -0.41489 -0.40594 -0.39349 -0.38378 -0.38300 -0.36299 -0.35715 -0.35253 -0.34855 -0.33864 -0.33423 -0.32282 -0.30245 -0.29923 -0.28676 -0.26165 -0.25133 -0.22766 -0.22531 -0.19120 -0.09702 -0.08015 -0.05524 0.02099 0.03969 0.06371 0.07838 0.09051 0.10018 0.10989 0.11224 0.11280 0.11856 0.13577 0.14887 0.16050 0.16160 0.16228 0.17528 0.18169 0.18618 0.19536 0.20175 0.20468 0.21687 0.21779 0.22387 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3.725909 8.133792 8.955447 1.525433 0.000000 4.041046 5.772817 2.070586 3.404715 2.157906 2.747827 4.721360 1.091561 4.160181 3.883243 4.933323 2.647608 2.177888 3.449571 4.754045 6.208413 0.000000 2.273985 4.570695 3.949096 3.885569 3.437083 2.161293 3.456432 4.695809 1.092598 5.277070 2.152589 2.684789 5.898670 6.150433 3.672057 3.995871 4.859318 0.000000 6.905815 2.180183 6.367378 2.084474 3.388026 4.531863 2.485044 3.880904 4.694503 1.092933 3.905881 5.883706 3.450317 2.199523 8.280256 9.286978 4.970394 5.767036 0.000000 4.709381 2.693428 5.868069 3.449570 3.963388 3.467525 2.150460 5.398337 2.171908 4.579611 1.092410 4.685440 6.178614 5.835335 6.156712 6.456331 6.014032 2.502922 4.579467 0.000000 6.474190 6.025082 4.582481 3.897357 3.457515 4.695544 5.393673 2.156734 5.911852 3.415400 6.192751 5.069201 1.094395 2.195414 7.270782 8.714088 2.517484 6.837765 4.372447 7.259567 0.000000 7.635333 4.667786 6.307696 3.403975 3.948063 5.377115 4.581502 3.441700 6.134225 2.142526 5.824562 6.331249 2.209837 1.092493 8.761599 10.040251 4.370779 7.211645 2.546994 6.721443 2.554957 0.000000 2.118692 8.152360 2.659728 6.434454 5.162463 4.072990 6.897042 5.384692 4.673833 7.587766 6.045052 2.709828 6.725036 7.741445 1.105137 2.200601 4.662443 4.269891 8.488797 6.686825 7.141031 8.781399 0.000000 2.119104 8.149761 2.641193 6.426155 5.151752 4.067703 6.894469 5.367826 4.677127 7.576620 6.048112 2.700438 6.707138 7.726344 1.105054 2.200596 4.642347 4.279703 8.479347 6.693922 7.120499 8.765496 1.788024 0.000000 3.392816 9.565996 4.841847 8.217292 7.082644 5.773812 8.352020 7.545723 5.896412 9.499194 7.212869 4.585745 8.927337 9.840244 2.165064 1.105306 6.902360 5.099534 10.297859 7.561213 9.419573 10.913837 2.547996 2.549638 0.000000 2.677201 8.328290 4.633334 7.234608 6.268710 4.888130 7.168435 6.979359 4.727399 8.570625 5.947145 4.004939 8.357864 9.088751 2.179389 1.103511 6.537349 3.839575 9.267627 6.188288 8.998233 10.174585 3.115025 2.549016 1.790430 0.000000 2.674799 8.327436 4.643419 7.239320 6.275329 4.890075 7.167637 6.990877 4.720764 8.578007 5.940434 4.009707 8.370776 9.099634 2.179473 1.103509 6.550726 3.824833 9.273520 6.176673 9.013442 10.186375 2.550639 3.115029 1.790375 1.790680 0.000000 1.0038689 0.3267426 0.2472886 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6329 LenP2D= 21316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.026385659569 -743.104010102872 -0.077624443303 -743.219137119130 -0.115127016258 -740.633046729871 2.586090389259 -743.055621531580 -2.422574801710 -743.306759653568 -0.251138121988 -743.289105614897 0.017654038671 -743.356091229288 -0.066985614391 -743.368269415858 -0.012178186570 -743.369265084194 -0.000995668336 -743.369398987018 -0.000133902824 -743.369416075264 -0.000017088246 -743.369500563062 -0.000084487798 -743.369497434326 0.000003128735 -743.369501121707 -0.000003687381 -743.369501126851 -0.000000005143 -743.369501182069 -0.000000055218 -743.369501185886 -0.000000003817 -743.369501185975 -0.000000000089 -743.369501186016 -0.000000000041 -743.369501186027 -0.000000000012 -743.369501186 21 7.405914880924e+02 -3.823242151260e+03 1.295357891921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40840231e-01 7.16524331e-01 -2.25857259e-01 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002186983 -0.017252109 0.006383833 -0.071439401 -0.038680790 0.009869743 0.011727491 0.066117190 -0.023064801 0.000304507 0.012259864 -0.004393095 -0.005225694 0.005548338 -0.002245148 0.004997674 -0.002287474 0.001077887 0.047344845 0.036500241 -0.010425345 0.026421544 -0.000990416 0.001814403 0.016740157 0.003396392 -0.000298260 -0.001646133 -0.024369189 0.008698843 -0.013722106 -0.015150705 0.004635678 -0.011560151 -0.044953375 0.015390672 -0.017004587 0.009451558 -0.004367864 -0.001087192 0.013398944 -0.004893491 -0.002139927 -0.001607937 0.000612103 0.007346586 -0.003943775 0.001909149 -0.007118950 -0.005530668 0.001628685 -0.004452938 0.003033687 -0.001335943 0.008940890 0.000918692 0.000172046 -0.000004177 -0.001144608 0.000410787 0.001804685 0.001266135 -0.000345258 -0.003522319 -0.001668980 0.000396271 0.003928975 0.002313634 0.000419141 0.003848906 0.001391753 -0.001480823 0.005508273 0.001813824 -0.000359483 -0.001347167 0.001576679 0.003687402 -0.000830776 -0.001406903 -0.003897130 0.071439401 0.016305303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.382926152563 -743.382943750597 -0.000017598034 -743.382942811847 0.000000938750 -743.382943912702 -0.000001100856 -743.382943911121 0.000000001581 -743.382943926595 -0.000000015474 -743.382943927087 -0.000000000492 -743.382943927128 -0.000000000041 -743.382943927126 0.000000000003 -743.382943927 9 7.398643455795e+02 -3.797227728448e+03 1.282754355645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 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 -18.801825 -18.756461 -18.746165 -14.095454 -10.030094 -10.011560 -9.991268 -9.969602 -9.956897 -9.944362 -9.939958 -9.934265 -9.931201 -9.931132 -9.915550 -9.897395 -1.002895 -0.967230 -0.924254 -0.911656 -0.783557 -0.768233 -0.721764 -0.709567 -0.679477 -0.617995 -0.611098 -0.587624 -0.577229 -0.531038 -0.500355 -0.482220 -0.477436 -0.455259 -0.436290 -0.434971 -0.424358 -0.419025 -0.405498 -0.393026 -0.384278 -0.377598 -0.362147 -0.355397 -0.351210 -0.343632 -0.342099 -0.334920 -0.324778 -0.300623 -0.299933 -0.287225 -0.260546 -0.251421 -0.226812 -0.223323 -0.192981 -0.103562 -0.085667 -0.064618 0.007574 0.031591 0.051968 0.076836 0.086209 0.099375 0.100918 0.107172 0.109395 0.115399 0.134819 0.143070 0.153884 0.156561 0.161718 0.168821 0.175956 0.180062 0.188067 0.194577 0.201944 0.204876 0.213166 0.224330 0.237216 0.246453 0.251181 0.262857 0.268659 0.270602 0.276332 0.277214 0.291880 0.296264 0.304717 0.307615 0.318719 0.325735 0.331381 0.338214 0.343144 0.343857 0.358170 0.372659 0.381651 0.385142 0.395456 0.395532 0.409629 0.409959 0.432639 0.459344 0.463854 0.470902 0.482525 0.489531 0.504448 0.507272 0.509173 0.540166 0.559778 0.572518 0.597532 0.606346 0.618280 0.658300 0.660607 0.710618 0.719618 0.740421 0.758311 0.782871 0.792415 0.817374 0.838771 0.843121 0.860882 0.865953 0.877006 0.894864 0.926415 0.952331 0.961497 0.967741 0.989706 1.001294 1.017829 1.043026 1.053969 1.063444 1.067014 1.079117 1.092871 1.131274 1.161538 1.203203 1.257233 1.270872 1.279643 1.351067 1.391741 1.427226 1.468259 1.706690 1.710934 1.776936 22.248775 22.421502 22.468007 22.489564 22.504054 22.557485 22.586968 22.620645 22.626093 22.694246 22.728351 22.749011 31.459180 41.522963 41.561799 41.567722 29.115730 29.117089 29.117350 22.045138 15.956377 15.956731 15.954974 15.954719 15.959777 15.955292 15.954781 15.952891 15.952995 15.954236 15.953693 15.956573 2.466169 2.272007 2.789419 2.235421 1.556407 1.710708 1.702650 1.583573 1.676821 1.647768 1.615637 1.679759 1.557018 1.555685 1.609685 1.391769 1.447770 1.430953 1.126525 1.632998 1.172417 1.402842 1.705514 1.969452 1.378175 1.340286 1.712085 1.619375 1.366419 1.310728 1.754375 1.507960 1.143879 2.073139 1.373832 1.438329 1.593324 1.965918 2.470409 2.405274 1.681358 1.650946 1.653787 1.864511 2.109223 1.717215 2.286370 1.847371 1.223750 1.345583 2.033193 1.239011 1.427399 1.574395 1.672231 1.536559 1.728056 1.384626 1.102183 1.324415 1.366346 1.510785 1.208402 1.545901 1.307134 1.819498 1.323101 1.193454 1.686638 1.965210 1.089024 1.876667 1.446801 1.657254 1.275733 1.602966 1.804893 1.222859 1.897475 1.501865 1.963972 1.393888 1.725524 1.923500 1.342940 1.739268 2.058537 2.306919 1.981904 1.547481 1.931358 1.518143 2.173609 1.506202 2.181384 2.956128 1.462985 2.774482 1.793143 2.102107 2.085223 1.581031 2.674106 2.706103 2.278079 2.579975 2.277833 3.116228 2.911287 2.294027 2.264765 2.230800 2.690931 2.204583 2.210278 2.612154 2.224584 2.619940 2.749066 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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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85928 0.94813 0.90636 0.97767 1.18652 1.25182 0.18175 0.39440 0.46132 1.13252 0.85918 0.97245 0.86602 1.07271 1.22758 1.07682 0.25222 0.41148 0.39899 1.13251 0.85919 0.96956 0.87176 1.29166 1.04781 1.04325 0.44548 0.25087 0.38593 1.15932 0.83087 0.83827 0.74704 0.98764 1.00886 1.05560 0.07755 0.19312 0.37976 1.17441 0.81378 0.76393 0.40463 0.84175 0.91104 0.80628 -0.06417 -0.05975 0.15908 1.17418 0.81397 0.73781 0.47606 0.87613 0.90507 0.87381 -0.06447 -0.08075 0.21352 1.17456 0.81398 0.79358 0.23829 0.91748 0.79159 0.77680 0.02207 0.09811 0.16734 1.17435 0.81399 0.75603 0.55767 0.98357 0.88259 0.75945 0.11848 0.07271 0.19388 1.17443 0.81396 0.76004 0.54318 0.96537 0.89984 0.73283 0.09042 0.03665 0.19850 1.17439 0.81412 0.76811 0.47459 0.88202 0.92804 0.77583 0.13083 0.02566 0.17716 1.17429 0.81414 0.74498 0.54803 0.89418 0.93084 0.82070 -0.00218 0.17478 0.25208 1.17458 0.81381 0.79630 0.25672 0.87632 0.82360 0.75401 0.06064 0.08426 0.16339 1.17443 0.81410 0.75898 0.53314 0.91704 0.92856 0.75264 -0.06724 0.16399 0.22412 1.17435 0.81416 0.75054 0.54128 0.94034 0.90036 0.78833 0.07062 0.02856 0.21543 1.17444 0.81421 0.75076 0.59618 0.67879 0.92195 0.97262 0.02254 0.10125 0.18417 1.17422 0.81436 0.72589 0.68290 0.90177 0.89108 0.92722 0.17762 0.16164 0.21853 0.50055 0.17766 0.51012 0.20862 0.50153 0.19793 0.50929 0.24394 0.51348 0.23842 0.51176 0.24804 0.51306 0.25923 0.51295 0.25893 0.50733 0.28001 0.50881 0.26183 0.50882 0.26190 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.299648 -0.269968 -0.298014 -0.278028 0.249037 0.074674 0.206207 -0.312720 -0.215224 -0.150744 -0.351842 0.196358 -0.199750 -0.223966 -0.216917 -0.675242 0.321783 0.281261 0.300539 0.246773 0.248099 0.240202 0.227705 0.228126 0.212661 0.229360 0.229279 0.00000 6.59678054e-01 7.99977514e-01 -2.49055725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6767 2.0333 -0.6330 2.7105 -84.1706 -90.8373 -93.8968 -17.9310 7.4993 -1.9892 5.4643 -1.2024 -4.2619 -17.9310 7.4993 -1.9892 64.3463 -34.6486 -44.0570 -13.5441 27.4186 -25.5722 1.9112 -16.7000 -23.2751 4.4155 -3624.9602 -1184.4086 -311.0295 -62.0813 -52.7858 39.0885 152.9149 -176.0023 217.4647 -930.7856 -730.0901 -255.7709 79.4707 -12.5902 45.5667 0 -743.3829439 9.296E-9 2.674E-5 4.0625945,-0.8939607,-3.1686338,-13.3312799,5.575542,-1.4788881 C01 [X(C12H11N1O3)] 0.6596781 0.7999775 -0.2490557 @ -0.000014354 -0.000075400 0.000043629 -0.000028764 -0.000034966 0.000032887 -0.000013527 0.000084029 -0.000012415 0.000039745 0.000036152 0.000005790 0.000016284 -0.000039284 0.000022075 -0.000064506 0.000000289 0.000005689 0.000011954 0.000043260 -0.000080287 -0.000047687 0.000043398 -0.000014682 -0.000026867 0.000010116 -0.000005400 -0.000001592 0.000016720 -0.000005072 0.000051181 -0.000023610 0.000023430 0.000003868 -0.000030902 -0.000033332 0.000046536 -0.000016932 0.000012606 -0.000041364 0.000000151 0.000000848 -0.000001551 0.000014601 -0.000008908 0.000028030 -0.000052418 0.000019640 0.000014002 -0.000005012 0.000006579 0.000011850 -0.000004170 -0.000003261 -0.000003060 -0.000014821 0.000002963 -0.000003166 -0.000003320 -0.000002937 -0.000001326 0.000003685 0.000005246 0.000010423 0.000003642 0.000003331 0.000006382 0.000017528 0.000005294 0.000008843 0.000007228 -0.000009165 -0.000002777 0.000015792 -0.000006697 0.000000029 0.000001900 0.000000512 0.000001412 0.000002344 -0.000008365 206.1332999999999 AuxInfo=1/0/N:16,15,13,14,8,9,11,10,6,5,7,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s5;s6;s4;s7s9;s1s3s6;s8;s10s13;s1;s15;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000273146 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,15,13,14,8,9,11,10,6,5,7,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s5;s6;s4;s7s9;s1s3s6;s8;s10s13;s1;s15;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15494.inp" -scrdir="/scratch/" chk=000273146-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 000273146 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000140 0.000042 0.048704 0.013501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.549807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.2260716565 182 428 182 57 57 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 27 27 27 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,14,8,9,11,10,6,5,7,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s5;s6;s4;s7s9;s1s3s6;s8;s10s13;s1;s15;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303477 0.000000 2.324209 6.535709 0.000000 4.824537 2.376355 4.415948 0.000000 3.727743 3.685947 3.006587 1.416980 0.000000 2.382262 4.194258 2.463645 2.447612 1.431637 0.000000 5.054578 1.266618 5.304309 1.501022 2.572899 2.931589 0.000000 4.410711 4.805075 2.866261 2.431116 1.438119 2.543101 3.848124 0.000000 2.700569 3.669684 3.711884 2.793188 2.459983 1.427180 2.474138 3.814622 0.000000 6.115439 2.687069 5.359933 1.392655 2.450709 3.737793 2.439581 2.792315 4.184486 0.000000 4.088854 2.427067 4.926238 2.459788 2.870998 2.474778 1.432675 4.306382 1.391147 3.706607 0.000000 1.405389 5.672383 1.264491 3.817038 2.538645 1.478362 4.408759 3.024989 2.513745 4.987910 3.809734 0.000000 5.797268 4.962620 4.184047 2.802962 2.468284 3.803798 4.299757 1.391433 4.925092 2.422355 5.119717 4.415938 0.000000 6.547027 4.067688 5.297784 2.422150 2.855835 4.285582 3.741739 2.443512 5.082381 1.382406 4.879165 5.254854 1.430969 0.000000 1.491817 7.786540 2.713917 6.197077 4.982971 3.756889 6.532048 5.381278 4.191250 7.424640 5.577564 2.452658 6.762338 7.694131 0.000000 2.420242 8.482406 4.208119 7.216018 6.147541 4.790513 7.279390 6.742668 4.814082 8.528182 6.116226 3.725909 8.133792 8.955447 1.525432 0.000000 4.041047 5.772816 2.070586 3.404715 2.157906 2.747827 4.721360 1.091561 4.160181 3.883243 4.933323 2.647608 2.177888 3.449571 4.754045 6.208412 0.000000 2.273985 4.570695 3.949096 3.885569 3.437084 2.161293 3.456432 4.695809 1.092598 5.277071 2.152589 2.684789 5.898670 6.150433 3.672057 3.995871 4.859318 0.000000 6.905816 2.180183 6.367378 2.084474 3.388025 4.531863 2.485044 3.880904 4.694503 1.092933 3.905881 5.883706 3.450317 2.199524 8.280256 9.286977 4.970393 5.767036 0.000000 4.709380 2.693428 5.868069 3.449570 3.963388 3.467525 2.150459 5.398337 2.171907 4.579611 1.092410 4.685440 6.178614 5.835335 6.156712 6.456330 6.014031 2.502922 4.579466 0.000000 6.474190 6.025081 4.582480 3.897356 3.457515 4.695543 5.393672 2.156733 5.911852 3.415399 6.192750 5.069201 1.094394 2.195413 7.270782 8.714087 2.517484 6.837765 4.372447 7.259566 0.000000 7.635334 4.667787 6.307696 3.403975 3.948062 5.377115 4.581503 3.441700 6.134224 2.142525 5.824562 6.331249 2.209836 1.092492 8.761599 10.040250 4.370779 7.211645 2.546994 6.721443 2.554957 0.000000 2.118693 8.152360 2.659728 6.434454 5.162463 4.072990 6.897042 5.384692 4.673834 7.587765 6.045052 2.709828 6.725036 7.741445 1.105137 2.200601 4.662442 4.269891 8.488796 6.686825 7.141031 8.781399 0.000000 2.119104 8.149761 2.641193 6.426155 5.151753 4.067703 6.894469 5.367826 4.677127 7.576621 6.048112 2.700438 6.707139 7.726344 1.105054 2.200595 4.642347 4.279703 8.479347 6.693922 7.120499 8.765496 1.788024 0.000000 3.392816 9.565996 4.841847 8.217292 7.082645 5.773812 8.352020 7.545723 5.896413 9.499194 7.212869 4.585745 8.927337 9.840244 2.165064 1.105306 6.902360 5.099534 10.297859 7.561213 9.419573 10.913837 2.547996 2.549638 0.000000 2.677201 8.328290 4.633335 7.234608 6.268711 4.888130 7.168434 6.979359 4.727399 8.570625 5.947145 4.004939 8.357864 9.088751 2.179389 1.103511 6.537349 3.839575 9.267627 6.188288 8.998233 10.174585 3.115025 2.549016 1.790430 0.000000 2.674799 8.327436 4.643420 7.239320 6.275329 4.890075 7.167636 6.990877 4.720764 8.578007 5.940433 4.009707 8.370776 9.099634 2.179473 1.103509 6.550726 3.824832 9.273519 6.176673 9.013442 10.186374 2.550640 3.115029 1.790375 1.790680 0.000000 C12H11NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,15,13,14,8,9,11,10,6,5,7,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:27OO1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s5;s6;s4;s7s9;s1s3s6;s8;s10s13;s1;s15;s8;s9;s10;s11;s13;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0038688 0.3267426 0.2472886 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6329 LenP2D= 21316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -743.037356802512 -743.091572342543 -0.054215540031 -743.203605769705 -0.112033427162 -740.423037384789 2.780568384916 -743.058926852028 -2.635889467239 -743.293962957891 -0.235036105862 -743.301984604655 -0.008021646764 -743.359566889960 -0.057582285306 -743.381356869551 -0.021789979590 -743.382533691871 -0.001176822320 -743.382782974661 -0.000249282790 -743.382813437240 -0.000030462579 -743.382817194938 -0.000003757698 -743.382938371778 -0.000121176840 -743.382935500693 0.000002871085 -743.382938798923 -0.000003298230 -743.382938787140 0.000000011783 -743.382938855799 -0.000000068658 -743.382938860414 -0.000000004615 -743.382938860545 -0.000000000132 -743.382938860591 -0.000000000045 -743.382938860585 0.000000000005 -743.382938861 22 7.398643892773e+02 -3.797227815471e+03 1.282754415677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741815. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 8.58D+02 2.27D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 3.42D+02 4.89D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 1.12D+00 1.17D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 6.59D-04 2.55D-03. 65 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 1.53D-07 5.65D-05. 13 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 1.50D-11 5.41D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 2.68D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.944 -5.851 179.666 0.241 -0.053 66.219 504.270 23.213 427.666 0.904 -0.078 101.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.900S 2018-03-13T17:38:23.000+01:00 -18.80183 -18.75646 -18.74617 -14.09545 -10.03011 -10.01156 -9.99127 -9.96960 -9.95690 -9.94435 -9.93995 -9.93427 -9.93120 -9.93112 -9.91554 -9.89740 -1.00290 -0.96723 -0.92426 -0.91166 -0.78356 -0.76823 -0.72176 -0.70957 -0.67948 -0.61799 -0.61110 -0.58762 -0.57723 -0.53104 -0.50035 -0.48222 -0.47743 -0.45526 -0.43629 -0.43497 -0.42435 -0.41902 -0.40550 -0.39303 -0.38427 -0.37760 -0.36215 -0.35540 -0.35121 -0.34363 -0.34210 -0.33492 -0.32478 -0.30062 -0.29993 -0.28722 -0.26055 -0.25142 -0.22681 -0.22332 -0.19298 -0.10356 -0.08566 -0.06462 0.00758 0.03159 0.05197 0.07684 0.08620 0.09937 0.10092 0.10717 0.10941 0.11541 0.13483 0.14308 0.15388 0.15656 0.16171 0.16884 0.17596 0.18008 0.18806 0.19457 0.20195 0.20488 0.21319 0.22437 0.23722 0.24649 0.25112 0.26285 0.26865 0.27061 0.27640 0.27723 0.29187 0.29625 0.30472 0.30765 0.31875 0.32578 0.33139 0.33822 0.34313 0.34387 0.35818 0.37264 0.38165 0.38513 0.39545 0.39555 0.40962 0.40996 0.43262 0.45935 0.46386 0.47091 0.48254 0.48953 0.50436 0.50723 0.50915 0.54016 0.55979 0.57249 0.59750 0.60634 0.61824 0.65827 0.66064 0.71060 0.71959 0.74038 0.75831 0.78289 0.79240 0.81734 0.83874 0.84314 0.86087 0.86594 0.87700 0.89487 0.92650 0.95238 0.96153 0.96775 0.98971 1.00135 1.01787 1.04304 1.05395 1.06344 1.06705 1.07911 1.09285 1.13126 1.16157 1.20324 1.25724 1.27086 1.27963 1.35105 1.39176 1.42723 1.46823 1.70670 1.71094 1.77692 22.24878 22.42151 22.46801 22.48956 22.50406 22.55749 22.58697 22.62065 22.62609 22.69425 22.72836 22.74901 31.45918 41.52296 41.56180 41.56772 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.299605 -0.269955 -0.297934 -0.278186 0.249336 0.074367 0.206213 -0.312656 -0.215017 -0.150738 -0.351928 0.196257 -0.199779 -0.223977 -0.216904 -0.675135 0.321743 0.281173 0.300560 0.246781 0.248123 0.240196 0.227712 0.228129 0.212629 0.229342 0.229254 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 C C C C C C C C C C C C -0.299605 -0.269955 -0.297934 -0.278186 0.249336 0.074367 0.206213 0.009087 0.066156 0.149822 -0.105148 0.196257 0.048344 0.016219 0.238936 -0.003910 0.00000 -5.45167774e-01 -9.16421552e-01 1.35036274e-03 2.35943539e+02 -5.85073477e+00 1.79665550e+02 2.40604581e-01 -5.34151679e-02 6.62194194e+01 -25.4728 -3.2981 0.0009 0.0010 0.0011 5.7137 11.7915 62.3748 74.7119 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 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 -19.0256 62.2410 74.7091 99.5079 121.5054 128.8583 188.8722 226.1538 248.6411 287.4643 295.7484 336.9573 361.9327 408.3187 416.1712 451.6639 454.5774 552.3277 572.0115 578.4857 629.4265 674.6180 700.1841 700.6794 756.4855 776.5314 782.1122 792.9902 796.6137 834.7838 838.3788 901.6959 965.5596 990.3720 993.6432 1022.5145 1025.4491 1038.0347 1047.2983 1086.6762 1108.7727 1114.5610 1136.2683 1157.1461 1179.5459 1227.6364 1243.7697 1246.0885 1277.0273 1323.9576 1356.1515 1383.5095 1398.1534 1409.6596 1436.3915 1463.6239 1473.6899 1486.8888 1505.5263 1530.2249 1575.3130 1592.2841 1631.2240 1668.9328 2994.6048 3009.0466 3066.6782 3091.3989 3105.8594 3156.0809 3172.9181 3173.3529 3181.5693 3192.3890 3193.1916 2.5674 3.5991 7.3246 3.9091 4.5249 3.0695 4.3316 4.7941 1.2556 5.9437 5.4037 7.1345 7.3105 4.8162 3.3842 3.7498 7.5072 7.6175 3.5910 5.1308 7.8908 3.4918 6.1986 6.2788 5.9830 5.7207 6.9558 1.3200 1.1152 3.8612 1.5402 1.3726 4.9631 1.3199 1.3144 1.2940 3.1336 3.2451 2.9598 2.5522 2.5769 2.3581 1.4673 1.5796 1.3912 1.7743 1.7596 1.1332 1.8768 4.0573 1.4037 2.0904 1.2790 2.1960 2.6505 1.0408 1.0581 1.0719 5.1772 5.9074 7.9203 8.9023 5.9152 9.1253 1.0357 1.0580 1.1064 1.0985 1.1026 1.0889 1.0884 1.0893 1.0961 1.1003 1.0975 0.0005 0.0082 0.0241 0.0228 0.0394 0.0300 0.0910 0.1445 0.0457 0.2894 0.2785 0.4773 0.5642 0.4731 0.3453 0.4507 0.9140 1.3692 0.6923 1.0116 1.8419 0.9363 1.7905 1.8162 2.0173 2.0324 2.5069 0.4890 0.4170 1.5853 0.6378 0.6575 2.7262 0.7628 0.7646 0.7971 1.9414 2.0602 1.9128 1.7757 1.8665 1.7259 1.1162 1.2462 1.1405 1.5755 1.6038 1.0367 1.8033 4.1902 1.5211 2.3575 1.4731 2.5711 3.2220 1.3136 1.3539 1.3963 6.9139 8.1500 11.5805 13.2982 9.2736 14.9753 5.4720 5.6441 6.1307 6.1854 6.2668 6.3904 6.4558 6.4629 6.5373 6.6069 6.5935 0.3519 1.1864 3.1642 0.8300 6.1779 4.5526 0.0076 2.8818 0.7993 12.3310 0.2782 2.7984 4.4049 14.3318 6.7790 0.6690 2.2107 16.3513 8.4457 1.4573 2.7065 0.4299 5.0103 3.5538 11.4698 4.4455 5.4947 102.4403 0.0176 0.0789 49.2723 0.9771 149.2142 4.1147 0.0707 2.6293 106.7057 62.4646 12.8098 147.9044 109.4778 73.6572 5.3754 60.9715 24.7407 223.5734 196.9769 0.0482 38.3028 3.8256 4.3528 40.9158 17.8415 8.5144 2.2877 12.3106 9.2445 16.3501 269.6816 6.5511 59.6519 354.4821 69.3230 388.1117 24.0325 23.2196 8.3397 32.3169 46.2741 15.0096 0.7491 1.5724 18.0518 16.4478 2.5429 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 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