Gaussian 09 GINC-KIMIK2033 CBGUSER 000253289 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,10,9,7,6,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1s3;s2s3;;s1s6;s5;s4;s6s9;s6;s8;s8;s12;s13;s14s15;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27807.inp" -scrdir="/scratch/" chk=000253289.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 000253289 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 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 R29 1 1 1 2 3 3 4 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 2 4 7 5 4 5 9 8 7 10 11 17 12 13 10 18 19 20 21 22 14 23 15 24 16 25 16 26 27 1.3602 1.4408 1.3955 1.3859 1.3628 1.4015 1.4248 1.4649 1.3786 1.44 1.4911 1.0933 1.4063 1.4063 1.3678 1.0916 1.0916 1.0988 1.101 1.101 1.3964 1.0919 1.3964 1.0931 1.3989 1.0887 1.3988 1.0888 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 4 1 1 3 2 2 3 7 7 10 1 1 6 5 5 12 4 4 10 6 6 9 6 6 6 20 20 21 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 7 5 5 3 9 9 3 8 8 10 11 11 6 17 17 12 13 13 10 18 18 9 19 19 20 21 22 21 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 109.9295 127.4137 122.6568 104.3672 105.1394 107.803 118.0479 134.1491 112.7609 123.8016 123.4375 120.7394 120.4549 118.8057 117.8158 117.6868 124.4974 120.2436 119.8999 119.8565 118.9705 117.8963 123.1332 121.7696 117.8589 120.3715 113.108 111.2562 111.257 106.8439 106.8437 107.2063 119.8468 119.9535 120.1997 119.849 119.7658 120.3852 120.2153 119.7777 120.0069 120.2162 119.7628 120.021 120.0162 119.9902 119.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 2 2 7 7 2 2 4 4 1 1 5 5 4 4 1 1 3 3 2 2 3 3 10 10 11 11 7 7 11 11 7 7 7 10 10 10 5 5 13 13 5 5 12 12 4 4 18 18 8 8 23 23 8 8 24 24 12 12 25 25 13 13 26 26 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 4 4 4 4 7 7 7 7 5 5 4 4 5 5 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 5 3 9 3 9 6 17 6 17 3 8 1 9 2 8 10 18 10 18 12 13 12 13 1 17 1 17 9 19 9 19 20 21 22 20 21 22 14 23 14 23 15 24 15 24 6 19 6 19 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 -0.0039 179.9986 0.0046 -179.9974 -179.9977 0.0002 179.9972 -0.0015 -0.0001 -179.9987 0.002 -179.9979 -0.0032 179.9993 0.0009 -179.9993 -0.0002 -179.9991 179.9971 -0.0019 -0.0177 179.9828 179.9825 -0.017 -0.0002 179.9984 180.0 -0.0015 0.0002 179.9985 -179.9999 -0.0016 0.0093 -120.2575 120.2765 -179.9905 59.7427 -59.7234 -179.9994 0.0002 0.0002 179.9998 179.9993 0.0004 -0.0002 -179.9992 0.0 -179.9983 179.9989 0.0006 -0.0002 179.9999 -179.9999 0.0003 0.0004 -179.9999 179.9993 -0.001 0.0004 -179.9999 -179.9998 0.0 -0.0005 179.9998 179.9998 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 162 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= 6219 LenP2D= 20951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.66D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00883 0.01230 0.01499 0.01523 0.01537 0.01640 0.01698 0.01772 0.01842 0.01856 0.02000 0.02020 0.02065 0.02077 0.02102 0.02104 0.02113 0.02117 0.02121 0.02123 0.02146 0.02236 0.07210 0.07309 0.14307 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16033 0.16377 0.21136 0.22000 0.22018 0.22738 0.23497 0.23691 0.24799 0.25000 0.25002 0.25008 0.27679 0.33415 0.33577 0.33660 0.33830 0.34448 0.34481 0.34604 0.34629 0.34634 0.34956 0.34964 0.35018 0.35399 0.37211 0.39113 0.40203 0.41102 0.41573 0.41647 0.44916 0.45051 0.45603 0.45702 0.45923 0.46819 0.48139 0.48799 0.51392 0.56057 RFO step: Lambda=-4.68483239D-06. 1 2 0.00119449 0.00000054 0.00000050 0.00000011 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 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 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 2.62875 2.69098 2.60454 2.61726 2.57599 2.62576 2.68399 2.77697 2.63510 2.72538 2.86507 2.06198 2.68591 2.68403 2.64151 2.06392 2.07058 2.08503 2.09020 2.09020 2.66389 2.06907 2.66495 2.06854 2.67625 2.07108 2.67517 2.07103 2.07125 1.92602 2.19846 2.15871 1.77694 1.81604 1.89530 2.05620 2.33169 2.01048 2.12435 2.14836 2.07337 2.10578 2.10403 2.07699 2.03158 2.17461 2.10822 2.08790 2.08707 2.07319 2.07299 2.13701 2.12791 2.06978 2.08550 1.94760 1.93810 1.93810 1.88239 1.88240 1.87223 2.09555 2.07748 2.11015 2.09615 2.06813 2.11891 2.09890 2.09030 2.09399 2.09849 2.09034 2.09436 2.09022 2.09629 2.09667 0.00006 -3.14157 -0.00007 3.14156 3.14156 0.00000 -3.14155 0.00003 0.00000 3.14158 -0.00004 3.14156 0.00004 3.14159 0.00000 3.14158 0.00000 3.14158 -3.14155 0.00003 -0.00005 3.14154 3.14155 -0.00004 0.00000 -3.14158 3.14158 0.00000 0.00000 -3.14158 -3.14158 0.00002 0.00012 -2.10067 2.10092 -3.14148 1.04091 -1.04069 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00063 -0.00031 0.00085 0.00022 0.00044 0.00021 0.00032 0.00031 -0.00005 -0.00015 -0.00006 -0.00012 -0.00023 -0.00016 -0.00047 -0.00004 -0.00007 -0.00014 -0.00012 -0.00012 0.00004 -0.00010 -0.00002 -0.00007 -0.00032 -0.00014 -0.00023 -0.00014 -0.00012 -0.00008 0.00019 -0.00011 0.00016 0.00016 0.00005 -0.00006 0.00001 -0.00029 0.00020 0.00009 0.00003 0.00003 -0.00006 -0.00010 0.00023 -0.00013 -0.00002 0.00004 -0.00003 0.00013 -0.00007 -0.00006 0.00011 -0.00011 -0.00001 0.00027 0.00014 0.00014 -0.00022 -0.00022 -0.00014 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00003 -0.00003 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 -0.00031 0.00015 0.00013 -0.00003 -0.00005 0.00009 0.00005 0.00002 -0.00004 0.00009 0.00003 -0.00002 0.00006 0.00004 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00008 0.00000 0.00008 -0.00001 0.00005 0.00002 0.00006 0.00002 0.00002 -0.00006 0.00014 -0.00008 0.00025 0.00011 -0.00007 0.00000 0.00006 -0.00023 0.00018 0.00005 0.00002 0.00008 -0.00010 0.00004 -0.00006 0.00001 -0.00002 0.00004 -0.00003 0.00004 -0.00016 0.00012 -0.00002 -0.00011 0.00014 0.00010 0.00006 0.00006 -0.00008 -0.00008 -0.00006 0.00002 0.00001 -0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -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 0.00000 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 0.00169 -0.00097 0.00162 0.00049 0.00076 0.00029 0.00061 0.00072 0.00003 -0.00060 -0.00018 -0.00031 -0.00059 -0.00041 -0.00092 -0.00015 -0.00020 -0.00047 -0.00042 -0.00042 -0.00003 -0.00029 -0.00017 -0.00018 -0.00076 -0.00041 -0.00058 -0.00043 -0.00036 -0.00012 0.00022 -0.00011 -0.00002 0.00018 0.00027 -0.00015 -0.00012 -0.00031 0.00023 0.00008 0.00002 -0.00001 -0.00001 -0.00026 0.00127 -0.00100 -0.00006 0.00006 0.00001 0.00024 0.00011 -0.00035 0.00027 -0.00021 -0.00006 0.00145 0.00079 0.00080 -0.00124 -0.00124 -0.00075 -0.00004 0.00055 -0.00051 -0.00003 0.00055 -0.00052 -0.00001 0.00026 -0.00025 -0.00004 0.00023 -0.00019 0.00011 -0.00014 0.00003 -0.00014 -0.00005 0.00015 0.00008 0.00006 -0.00001 -0.00010 -0.00007 0.00000 0.00003 0.00009 0.00006 -0.00009 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00008 -0.00006 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00007 -0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00138 -0.00082 0.00175 0.00046 0.00071 0.00038 0.00066 0.00074 -0.00001 -0.00050 -0.00016 -0.00033 -0.00054 -0.00037 -0.00092 -0.00013 -0.00019 -0.00044 -0.00038 -0.00038 0.00004 -0.00029 -0.00009 -0.00019 -0.00071 -0.00039 -0.00053 -0.00041 -0.00034 -0.00017 0.00037 -0.00019 0.00022 0.00029 0.00020 -0.00014 -0.00005 -0.00054 0.00041 0.00013 0.00004 0.00008 -0.00012 -0.00022 0.00121 -0.00099 -0.00008 0.00010 -0.00002 0.00027 -0.00005 -0.00023 0.00025 -0.00032 0.00008 0.00154 0.00085 0.00085 -0.00132 -0.00132 -0.00081 -0.00001 0.00056 -0.00055 -0.00002 0.00059 -0.00057 -0.00001 0.00026 -0.00025 -0.00003 0.00022 -0.00019 0.00009 -0.00013 0.00003 -0.00014 -0.00005 0.00015 0.00008 0.00006 -0.00001 -0.00010 -0.00007 0.00000 0.00003 0.00009 0.00006 -0.00009 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00008 -0.00006 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00007 -0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.63013 2.69016 2.60629 2.61772 2.57670 2.62613 2.68465 2.77771 2.63509 2.72488 2.86491 2.06165 2.68537 2.68366 2.64058 2.06378 2.07038 2.08459 2.08982 2.08982 2.66394 2.06878 2.66486 2.06835 2.67554 2.07069 2.67464 2.07061 2.07091 1.92584 2.19883 2.15852 1.77717 1.81633 1.89549 2.05606 2.33163 2.00994 2.12476 2.14849 2.07341 2.10586 2.10391 2.07677 2.03279 2.17362 2.10814 2.08800 2.08705 2.07346 2.07295 2.13678 2.12815 2.06946 2.08557 1.94914 1.93895 1.93895 1.88107 1.88107 1.87142 2.09554 2.07804 2.10960 2.09613 2.06872 2.11834 2.09888 2.09056 2.09375 2.09846 2.09056 2.09417 2.09031 2.09616 2.09671 -0.00008 3.14157 0.00008 -3.14155 -3.14156 0.00000 3.14154 -0.00004 0.00000 -3.14158 0.00005 -3.14156 -0.00005 3.14159 0.00000 -3.14158 0.00000 -3.14158 3.14155 -0.00003 -0.00002 3.14157 3.14155 -0.00004 0.00000 3.14158 -3.14159 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00011 -2.10063 2.10085 -3.14149 1.04096 -1.04074 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000850 0.000145 0.006671 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.828769e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 3 4 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 2 4 7 5 4 5 9 8 7 10 11 17 12 13 10 18 19 20 21 22 14 23 15 24 16 25 16 26 27 1.3911 1.424 1.3783 1.385 1.3632 1.3895 1.4203 1.4695 1.3944 1.4422 1.5161 1.0912 1.4213 1.4203 1.3978 1.0922 1.0957 1.1033 1.1061 1.1061 1.4097 1.0949 1.4102 1.0946 1.4162 1.096 1.4156 1.0959 1.0961 -DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 4 1 4 1 1 3 2 2 3 7 7 10 1 1 6 5 5 12 4 4 10 6 6 9 6 6 6 20 20 21 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 7 7 5 5 3 9 9 3 8 8 10 11 11 6 17 17 12 13 13 10 18 18 9 19 19 20 21 22 21 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 110.3527 125.9624 123.6849 101.8114 104.0514 108.5925 117.8116 133.5959 115.192 121.7162 123.0918 118.7956 120.6525 120.5519 119.0029 116.401 124.5961 120.7919 119.628 119.5801 118.785 118.7736 122.4414 121.9201 118.5898 119.4901 111.5893 111.045 111.0449 107.8531 107.8533 107.2706 120.0664 119.0308 120.9027 120.1004 118.4949 121.4047 120.2578 119.7652 119.9769 120.2345 119.7676 119.9979 119.7607 120.1087 120.1306 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 4 7 2 2 7 7 2 2 4 4 1 1 5 5 4 4 1 1 3 3 2 2 3 3 10 10 11 11 7 7 11 11 7 7 7 10 10 10 5 5 13 13 5 5 12 12 4 4 18 18 8 8 23 23 8 8 24 24 12 12 25 25 13 13 26 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 4 4 4 4 7 7 7 7 5 5 4 4 5 5 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 5 3 9 3 9 6 17 6 17 3 8 1 9 2 8 10 18 10 18 12 13 12 13 1 17 1 17 9 19 9 19 20 21 22 20 21 22 14 23 14 23 15 24 15 24 6 19 6 19 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 0.0037 180.0013 -0.004 -180.002 -180.0018 0.0002 180.0026 0.0019 0.0 -180.0007 -0.0023 -180.0017 0.0024 180.0 -0.0001 -180.0007 -0.0002 -180.001 180.0024 0.0017 -0.003 179.9969 179.9977 -0.0024 -0.0002 180.0006 -180.0009 -0.0002 0.0002 180.0006 -179.9991 0.0013 0.0071 -120.3593 120.3737 -179.9936 59.64 -59.627 179.9999 -0.0001 0.0 180.0 180.0002 0.0003 0.0001 -179.9998 0.0 -180.0003 180.0008 0.0004 -0.0001 179.9998 -180.0001 -0.0002 -0.0001 179.9999 179.9998 -0.0002 0.0001 180.0001 -179.9998 0.0001 0.0 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:11,16,14,15,12,13,10,9,7,6,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1s3;s2s3;;s1s6;s5;s4;s6s9;s6;s8;s8;s12;s13;s14s15;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.360224 0.000000 2.265812 2.321199 0.000000 1.440791 2.293934 1.362837 0.000000 2.169463 1.385930 1.401500 2.195267 0.000000 2.375518 3.673908 4.148761 2.816203 4.497884 0.000000 1.395456 2.470625 3.595480 2.488573 3.538310 1.378567 0.000000 3.587416 2.515088 2.524424 3.608138 1.464900 5.945442 4.909739 0.000000 2.456907 3.613841 2.567546 1.424783 3.612032 2.453322 2.864925 4.994711 0.000000 2.765786 4.113033 3.734872 2.405996 4.516761 1.440043 2.450219 5.970271 1.367820 0.000000 3.756010 4.957065 5.639029 4.306401 5.918670 1.491135 2.491538 7.342459 3.792800 2.523196 0.000000 4.258291 2.944896 3.789596 4.669083 2.489709 6.614049 5.400916 1.406252 6.092582 6.899246 7.892361 0.000000 4.635177 3.774396 2.938593 4.258947 2.485430 6.893542 6.018262 1.406276 5.498292 6.660884 8.350531 2.433957 0.000000 5.646078 4.340957 4.948850 5.962583 3.767566 8.007609 6.796520 2.425335 7.374736 8.250316 9.288053 1.396443 2.801335 0.000000 5.934188 4.938856 4.334836 5.648601 3.764727 8.238903 7.294528 2.425338 6.894109 8.052910 9.678626 2.801368 1.396393 2.423045 0.000000 6.358429 5.168114 5.169533 6.373698 4.265205 8.729479 7.630319 2.800309 7.721136 8.758739 10.098256 2.423424 2.423346 1.398857 1.398806 0.000000 2.135538 2.732198 4.397879 3.456146 4.028260 2.191615 1.093347 5.244779 3.956945 3.471090 2.780291 5.457117 6.490710 6.821521 7.669842 7.814038 0.000000 3.439319 4.456145 2.884800 2.162634 4.164128 3.462034 3.956141 5.409205 1.091608 2.166745 4.689166 6.640287 5.647233 7.833119 7.014967 7.996652 5.047589 0.000000 3.856347 5.204626 4.678071 3.405864 5.565520 2.175878 3.416165 7.006339 2.138310 1.091600 2.690399 7.975041 7.616608 9.316472 9.012902 9.779558 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11.084850 11.084905 5.019994 2.524790 4.349781 0.000000 7.474015 6.248764 6.261099 7.478869 5.400896 9.861667 8.710957 3.931442 8.810628 9.885721 11.230287 3.442905 3.442929 2.182736 2.182457 1.096059 8.822454 9.066258 10.899658 11.242587 11.841877 11.841969 4.355014 4.359576 2.513639 2.513765 0.000000 2.0253137 0.2437661 0.2178784 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 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 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= 6214 LenP2D= 20926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.25D-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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.077497408379 -665.052661438247 0.024835970132 -665.271115726287 -0.218454288040 -665.277980279812 -0.006864553525 -665.335903133470 -0.057922853658 -665.340602997041 -0.004699863572 -665.341045100847 -0.000442103806 -665.341067192765 -0.000022091918 -665.341075777041 -0.000008584276 -665.341128962374 -0.000053185334 -665.341128856549 0.000000105825 -665.341129131707 -0.000000275158 -665.341129187006 -0.000000055299 -665.341129199864 -0.000000012858 -665.341129200647 -0.000000000784 -665.341129200741 -0.000000000093 -665.341129200752 -0.000000000012 -665.341129201 17 6.624341825970e+02 -3.466010356474e+03 1.178499954834e+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. -1.34284638e+00 -2.78992256e-01 -1.97994872e-05 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014890685 0.013152538 0.000008689 0.019404741 -0.016809955 -0.000006060 0.002792229 0.000245754 0.000003659 0.004770637 -0.007638609 -0.000008646 -0.021670692 0.009153476 0.000000544 -0.004137271 0.004755989 0.000001982 0.018239399 0.000690068 0.000002731 -0.014181975 -0.000987865 0.000001099 0.024421411 0.012380949 -0.000001056 -0.015798948 -0.010622651 -0.000002523 -0.011465250 -0.007105012 -0.000001196 -0.003392462 -0.009679895 0.000001878 -0.003783725 0.010996074 -0.000000529 0.002355180 -0.009099991 0.000001622 0.003824089 0.008283773 -0.000003325 0.011831334 -0.000657613 0.000000116 0.001871914 0.002112065 -0.000000437 -0.000373043 0.000735745 0.000000527 -0.001974230 0.001715292 0.000001398 0.001927275 -0.003089535 -0.000000191 -0.002319477 0.001543839 -0.002405951 -0.002318512 0.001544757 0.002405438 -0.002422530 -0.000558418 0.000000108 -0.002383060 -0.000332343 -0.000000004 0.002139128 -0.004256919 0.000001328 0.002571120 0.003866073 -0.000001185 0.004963403 -0.000337583 -0.000000017 0.024421411 0.007247433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -665.345517963206 -665.345574002922 -0.000056039716 -665.345556026063 0.000017976859 -665.345577899853 -0.000021873790 -665.345626211414 -0.000048311561 -665.345626144723 0.000000066692 -665.345626403371 -0.000000258649 -665.345626430446 -0.000000027074 -665.345626444405 -0.000000013959 -665.345626445125 -0.000000000720 -665.345626445198 -0.000000000073 -665.345626445196 0.000000000002 -665.345626445 12 6.620845096562e+02 -3.458715920345e+03 1.175059235168e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.105140 -14.030016 -13.995733 -9.979661 -9.962244 -9.961021 -9.942350 -9.932628 -9.931704 -9.916453 -9.911978 -9.904646 -9.903189 -9.902605 -9.901531 -9.899836 -1.001802 -0.853266 -0.811348 -0.774867 -0.741253 -0.716111 -0.688049 -0.670363 -0.643524 -0.593705 -0.584206 -0.573547 -0.539595 -0.518517 -0.483487 -0.466193 -0.459351 -0.435330 -0.430519 -0.427067 -0.404606 -0.389337 -0.388625 -0.376825 -0.368330 -0.363813 -0.352174 -0.340360 -0.337285 -0.305981 -0.304820 -0.303392 -0.296300 -0.271851 -0.253824 -0.224324 -0.222974 -0.211667 -0.203675 -0.081300 -0.064625 -0.035672 -0.030048 0.028647 0.066508 0.068182 0.083623 0.105942 0.109394 0.120343 0.122763 0.127570 0.133666 0.136205 0.144515 0.149154 0.156998 0.162170 0.166819 0.171651 0.176284 0.185707 0.217594 0.219810 0.225616 0.229833 0.236247 0.240589 0.259733 0.263501 0.267438 0.281245 0.281772 0.292324 0.307994 0.310427 0.319222 0.326762 0.330012 0.337584 0.346476 0.352330 0.355197 0.360134 0.361699 0.370454 0.382732 0.384395 0.389352 0.392030 0.396469 0.404838 0.410883 0.415315 0.419429 0.431341 0.431934 0.444183 0.471394 0.489436 0.498464 0.514137 0.515274 0.522379 0.544646 0.565704 0.579946 0.583003 0.601011 0.615518 0.632977 0.633262 0.636672 0.648202 0.671998 0.684897 0.691402 0.702765 0.728397 0.770431 0.829960 0.863558 0.891888 0.903365 0.914730 0.923600 0.937095 0.949756 0.964695 0.973929 0.983236 1.001117 1.015986 1.051454 1.058424 1.076757 1.102823 1.134890 1.163880 1.173981 1.198191 1.248377 1.273506 1.290445 1.306466 1.353842 1.407934 1.490650 1.517441 1.549753 22.280751 22.390566 22.483678 22.514061 22.560603 22.564714 22.595145 22.611152 22.654324 22.687747 22.699756 22.720226 22.783106 31.416955 31.549727 31.581232 22.043549 22.047076 22.045971 15.953511 15.954356 15.952881 15.956300 15.954414 15.955598 15.953650 15.956155 15.956174 15.955743 15.955733 15.954592 15.954422 1.877788 1.917622 1.890305 1.503745 1.734622 1.737735 1.588075 1.616430 1.669437 1.589050 1.584780 1.646268 1.492868 1.601439 1.448780 1.572509 1.166947 1.226206 1.314953 1.274625 1.459899 1.455553 0.959757 1.241536 1.189474 1.331886 1.518939 1.339077 1.045495 1.477857 1.131894 1.293490 1.372541 1.986463 1.236799 1.951696 1.143414 1.514157 1.388016 1.525989 1.738627 1.512360 1.498029 1.814832 1.855223 1.569443 1.143022 1.278748 1.532210 1.788177 1.785755 1.452131 1.268215 1.150489 1.269992 1.413141 1.219145 0.886060 1.214571 1.453399 1.319439 1.783577 1.367163 1.118910 1.480642 2.033481 1.223125 1.434975 1.451987 1.280877 1.478183 1.340022 1.290257 1.370083 1.347710 1.774319 1.783922 1.692366 1.330767 1.324420 2.079881 2.215508 2.223806 1.774633 1.415538 1.707750 1.673984 1.475942 2.041932 1.539015 1.940748 2.318526 1.497510 2.420307 2.045608 1.513575 2.198050 2.441290 2.082610 1.527286 2.297663 2.201489 1.479281 2.644830 1.895572 3.027462 2.364906 2.036425 2.768652 2.523817 2.525437 1.978002 2.417354 2.288206 2.281253 2.132805 2.109604 2.083463 2.713750 2.363421 2.489714 2.938758 2.717051 2.827048 2.979574 2.910339 2.773974 2.921849 2.779941 2.875161 2.897733 2.961729 2.704813 2.529922 3.032090 2.623393 2.766652 2.637949 2.555946 2.926042 2.625408 3.007709 2.909821 2.809858 3.037374 2.767055 3.134537 2.914270 4.233608 4.143106 57.409810 57.408245 57.410175 57.410730 57.403355 57.401963 57.400258 57.400264 57.391648 57.396810 57.393322 57.386429 57.380790 80.089384 80.051128 80.067790 6.620845096562D+02 PT681.700S 2018-02-15T06:23:25.000+01:00 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.217920 -0.087910 -0.126697 0.248236 -0.047973 0.414708 -0.374716 0.336210 -0.317998 -0.270174 -0.821176 -0.368507 -0.390941 -0.235095 -0.231812 -0.240422 0.285994 0.258940 0.246655 0.229437 0.238502 0.238498 0.265506 0.274853 0.230628 0.231346 0.231830 0.00000 -9.96102 -9.94235 -9.93263 -9.93170 -9.91645 -9.91198 -9.90465 -9.90319 -9.90260 -9.90153 -9.89984 -1.00180 -0.85327 -0.81135 -0.77487 -0.74125 -0.71611 -0.68805 -0.67036 -0.64352 -0.59371 -0.58421 -0.57355 -0.53960 -0.51852 -0.48349 -0.46619 -0.45935 -0.43533 -0.43052 -0.42707 -0.40461 -0.38934 -0.38862 -0.37683 -0.36833 -0.36381 -0.35217 -0.34036 -0.33729 -0.30598 -0.30482 -0.30339 -0.29630 -0.27185 -0.25382 -0.22432 -0.22297 -0.21167 -0.20368 -0.08130 -0.06462 -0.03567 -0.03005 0.02865 0.06651 0.06818 0.08362 0.10594 0.10939 0.12034 0.12276 0.12757 0.13367 0.13620 0.14452 0.14915 0.15700 0.16217 0.16682 0.17165 0.17628 0.18571 0.21759 0.21981 0.22562 0.22983 0.23625 0.24059 0.25973 0.26350 0.26744 0.28124 0.28177 0.29232 0.30799 0.31043 0.31922 0.32676 0.33001 0.33758 0.34648 0.35233 0.35520 0.36013 0.36170 0.37045 0.38273 0.38439 0.38935 0.39203 0.39647 0.40484 0.41088 0.41531 0.41943 0.43134 0.43193 0.44418 0.47139 0.48944 0.49846 0.51414 0.51527 0.52238 0.54465 0.56570 0.57995 0.58300 0.60101 0.61552 0.63298 0.63326 0.63667 0.64820 0.67200 0.68490 0.69140 0.70276 0.72840 0.77043 0.82996 0.86356 0.89189 0.90337 0.91473 0.92360 0.93710 0.94976 0.96470 0.97393 0.98324 1.00112 1.01599 1.05145 1.05842 1.07676 1.10282 1.13489 1.16388 1.17398 1.19819 1.24838 1.27351 1.29045 1.30647 1.35384 1.40793 1.49065 1.51744 1.54975 22.28075 22.39057 22.48368 22.51406 22.56060 22.56471 22.59514 22.61115 22.65432 22.68775 22.69976 22.72023 22.78311 31.41696 31.54973 31.58123 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 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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 N 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 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 1.15932 0.83082 0.84879 0.69914 0.97553 0.99958 1.07682 0.10245 0.13264 0.39374 1.16004 0.82993 0.90319 0.86074 0.77639 1.09586 0.95100 -0.04047 0.24493 0.31040 1.15980 0.83022 0.88647 0.77891 0.92421 1.08603 0.90303 -0.01086 0.25473 0.30887 1.17439 0.81400 0.77766 0.29392 0.92977 0.79636 0.84258 -0.07881 -0.01631 0.19881 1.17442 0.81386 0.78074 0.38894 0.93565 0.82151 0.79932 -0.10154 0.17648 0.23956 1.17437 0.81410 0.75345 0.39766 0.90418 0.90616 0.77756 -0.13026 -0.21827 0.22068 1.17432 0.81412 0.75783 0.49808 0.84560 0.94854 0.81497 0.11286 0.20031 0.21116 1.17434 0.81385 0.75477 0.46692 0.89325 0.93302 0.78715 -0.09227 -0.26182 0.21645 1.17434 0.81412 0.75129 0.54709 0.90189 0.95655 0.77053 -0.01048 0.18906 0.23211 1.17439 0.81410 0.75443 0.52869 0.93811 0.91025 0.76024 0.13838 0.00883 0.24830 1.17419 0.81433 0.72227 0.74447 0.88238 0.92005 0.93043 0.17195 0.21928 0.22456 1.17438 0.81402 0.75301 0.55582 0.93099 0.93300 0.74651 0.06943 0.14933 0.23241 1.17439 0.81399 0.75360 0.56886 0.92488 0.94254 0.74096 0.05079 0.18631 0.22840 1.17441 0.81413 0.75372 0.52883 0.91911 0.93264 0.75390 -0.00139 0.10725 0.24980 1.17441 0.81413 0.75396 0.52666 0.92287 0.92936 0.75319 0.02939 0.07588 0.25000 1.17443 0.81416 0.75706 0.52623 0.93840 0.91096 0.74741 0.14897 -0.02706 0.24607 0.51050 0.20457 0.51019 0.23154 0.51386 0.24243 0.51009 0.26225 0.50731 0.25534 0.50731 0.25535 0.51342 0.22403 0.51175 0.21499 0.51612 0.25790 0.51599 0.25734 0.51594 0.25647 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.218831 -0.092012 -0.121404 0.267617 -0.028943 0.400370 -0.377794 0.314335 -0.326498 -0.275731 -0.803905 -0.358906 -0.384720 -0.232403 -0.229840 -0.236629 0.284931 0.258269 0.243711 0.227664 0.237343 0.237339 0.262544 0.273259 0.225980 0.226666 0.227589 0.00000 -1.39071608e+00 -2.79125479e-01 4.14082362e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5348 -0.7095 0.0001 3.6053 -64.3559 -86.9769 -98.4110 0.2801 -0.0007 -0.0013 18.8920 -3.7290 -15.1631 0.2801 -0.0007 -0.0013 -23.8313 -1.8650 -0.0243 0.0304 -2.8258 -0.0051 -4.3940 -0.3726 -0.0066 -0.0012 -4894.4123 -713.7465 -112.3555 -6.1153 0.0191 -23.1506 0.0162 0.0367 0.0315 -951.2623 -1058.2415 -164.6327 -0.0080 0.0107 2.6670 0 -665.3456264 8.924E-9 2.136E-4 14.0457629,-2.7723967,-11.2733662,0.2082702,-0.000499,-0.0009454 C01 [X(C13H11N3)] -1.3907161 -0.2791255 0.0000414 @ 0.000089063 0.000851147 -0.000007064 0.000311919 -0.000142557 0.000006444 0.000156386 0.000152982 -0.000003292 -0.000112554 -0.000461726 0.000006567 0.000299968 -0.000093740 -0.000001681 -0.000070089 0.000097982 -0.000000126 -0.000591368 -0.000497953 -0.000001477 0.000546832 -0.000029956 -0.000000469 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AuxInfo=1/0/N:11,16,14,15,12,13,10,9,7,6,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1s3;s2s3;;s1s6;s5;s4;s6s9;s6;s8;s8;s12;s13;s14s15;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000253289 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,10,9,7,6,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1s3;s2s3;;s1s6;s5;s4;s6s9;s6;s8;s8;s12;s13;s14s15;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28205.inp" -scrdir="/scratch/" chk=000253289-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 000253289 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 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| 0.000854 0.000214 0.008635 0.002022 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.758038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 956.2265480228 182 428 182 55 55 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 0 198.15919999999994 AuxInfo=1/0/N:11,16,14,15,12,13,10,9,7,6,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1s3;s2s3;;s1s6;s5;s4;s6s9;s6;s8;s8;s12;s13;s14s15;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.391074 0.000000 2.263577 2.342471 0.000000 1.424005 2.311013 1.363153 0.000000 2.154534 1.384993 1.389490 2.169933 0.000000 2.389086 3.707506 4.178483 2.844359 4.501425 0.000000 1.378262 2.467090 3.581677 2.470722 3.503864 1.394436 0.000000 3.575687 2.493507 2.513919 3.589548 1.469509 5.951074 4.875811 0.000000 2.435641 3.628141 2.558437 1.420308 3.581873 2.483081 2.853189 4.971247 0.000000 2.758000 4.139670 3.754434 2.425524 4.508713 1.442207 2.441683 5.968568 1.397825 0.000000 3.786766 4.995179 5.692291 4.360351 5.937175 1.516128 2.529585 7.359436 3.863243 2.569350 0.000000 4.264573 2.925535 3.798031 4.666831 2.513575 6.628492 5.380172 1.421323 6.085843 6.909118 7.909217 0.000000 4.633097 3.772301 2.931158 4.250226 2.498090 6.913614 5.997109 1.420328 5.481995 6.672008 8.387530 2.455718 0.000000 5.664731 4.334851 4.965852 5.971805 3.802048 8.035397 6.789154 2.452540 7.379249 8.273583 9.317774 1.409671 2.828744 0.000000 5.947000 4.945051 4.341268 5.653665 3.792468 8.272157 7.287119 2.452578 6.891601 8.077733 9.726621 2.829247 1.410229 2.449490 0.000000 6.383123 5.175621 5.189034 6.389353 4.304841 8.769561 7.631930 2.835383 7.730907 8.792351 10.146463 2.450458 2.450161 1.416209 1.415638 0.000000 2.104195 2.684473 4.361458 3.422723 3.966218 2.205196 1.091152 5.176476 3.941231 3.465758 2.816375 5.395805 6.438274 6.773908 7.628844 7.778125 0.000000 3.424713 4.479310 2.886169 2.168754 4.146929 3.485202 3.945183 5.399952 1.092177 2.187394 4.755512 6.647480 5.642709 7.851217 7.023707 8.018851 5.032500 0.000000 3.853462 5.235143 4.690721 3.421096 5.555710 2.189274 3.424986 7.002798 2.159261 1.095702 2.758691 7.986035 7.621831 9.340022 9.031984 9.810447 4.373874 2.523297 0.000000 4.012959 5.014409 6.138644 4.885404 6.139371 2.178773 2.638751 7.482664 4.660455 3.491937 1.103350 7.838080 8.634938 9.227758 9.912402 10.181371 2.468197 5.638019 3.830942 0.000000 4.431359 5.663337 6.198693 4.863162 6.537064 2.174045 3.262387 7.965721 4.208805 2.883698 1.106087 8.561329 8.941254 9.964334 10.292351 10.757218 3.584333 4.987579 2.810087 1.785807 0.000000 4.431425 5.663449 6.198707 4.863173 6.537130 2.174044 3.262468 7.965798 4.208751 2.883610 1.106086 8.561433 8.941312 9.964441 10.292418 10.757308 3.584468 4.987491 2.809916 1.785808 1.781373 0.000000 3.962727 2.572664 4.109171 4.688207 2.722075 6.209449 4.872686 2.174713 6.089728 6.710541 7.363889 1.094906 3.442366 2.184348 3.924061 3.448186 4.693220 6.802471 7.805442 7.161365 8.044852 8.044972 0.000000 4.626460 4.069577 2.555999 3.916994 2.687594 6.726497 6.001885 2.167717 4.965753 6.263190 8.236108 3.438502 1.094626 3.923137 2.189910 3.450911 6.609727 4.938188 7.124472 8.619762 8.734748 8.734782 4.331968 0.000000 6.364571 4.986007 5.931871 6.839811 4.684063 8.681471 7.370161 3.444628 8.258925 9.056991 9.874498 2.173082 3.924711 1.095966 3.443129 2.181244 7.204650 8.802858 10.140540 9.672535 10.539709 10.539829 2.516112 5.019084 0.000000 6.806046 5.908595 4.985973 6.341084 4.669877 9.067280 8.170646 3.444418 7.472918 8.736910 10.550937 3.925187 2.173589 3.443338 1.095941 2.180934 8.588714 7.458183 9.631772 10.808252 11.084849 11.084905 5.019994 2.524790 4.349781 0.000000 7.474015 6.248764 6.261099 7.478869 5.400895 9.861666 8.710957 3.931442 8.810627 9.885720 11.230287 3.442904 3.442929 2.182736 2.182457 1.096059 8.822454 9.066257 10.899658 11.242586 11.841876 11.841969 4.355014 4.359575 2.513639 2.513764 0.000000 C13H11N3 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 0 198.15919999999994 AuxInfo=1/0/N:11,16,14,15,12,13,10,9,7,6,8,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1s3;s2s3;;s1s6;s5;s4;s6s9;s6;s8;s8;s12;s13;s14s15;s7;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0253136 0.2437661 0.2178784 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= 6214 LenP2D= 20926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.25D-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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.097909983008 -665.073205663397 0.024704319611 -665.278462714939 -0.205257051542 -665.284841177437 -0.006378462498 -665.340391089345 -0.055549911908 -665.345078465160 -0.004687375814 -665.345541756672 -0.000463291512 -665.345562736014 -0.000020979342 -665.345568912823 -0.000006176810 -665.345626889284 -0.000057976461 -665.345626779513 0.000000109771 -665.345627056492 -0.000000276980 -665.345627105549 -0.000000049056 -665.345627121164 -0.000000015616 -665.345627121996 -0.000000000832 -665.345627122077 -0.000000000082 -665.345627122080 -0.000000000003 -665.345627122 17 6.620845171077e+02 -3.458715909607e+03 1.175059217354e+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=141741836. 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= 8.32D-15 1.19D-09 XBig12= 7.64D+02 1.47D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.55D+02 2.75D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 8.29D-01 1.05D-01. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 3.98D-04 2.17D-03. 64 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 7.09D-08 3.09D-05. 14 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 6.14D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.03D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.816 -3.773 153.750 -0.003 -0.007 66.553 543.457 -10.362 355.539 -0.005 -0.020 101.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1290.400S 2018-02-15T06:29:03.000+01:00 -14.10514 -14.03002 -13.99573 -9.97966 -9.96224 -9.96102 -9.94235 -9.93263 -9.93170 -9.91645 -9.91198 -9.90465 -9.90319 -9.90260 -9.90153 -9.89984 -1.00180 -0.85327 -0.81135 -0.77487 -0.74125 -0.71611 -0.68805 -0.67036 -0.64352 -0.59371 -0.58421 -0.57355 -0.53960 -0.51852 -0.48349 -0.46619 -0.45935 -0.43533 -0.43052 -0.42707 -0.40461 -0.38934 -0.38862 -0.37683 -0.36833 -0.36381 -0.35217 -0.34036 -0.33728 -0.30598 -0.30482 -0.30339 -0.29630 -0.27185 -0.25382 -0.22432 -0.22297 -0.21167 -0.20368 -0.08130 -0.06462 -0.03567 -0.03005 0.02865 0.06651 0.06818 0.08362 0.10594 0.10939 0.12034 0.12276 0.12757 0.13367 0.13621 0.14452 0.14915 0.15700 0.16217 0.16682 0.17165 0.17628 0.18571 0.21759 0.21981 0.22562 0.22983 0.23625 0.24059 0.25973 0.26350 0.26744 0.28124 0.28177 0.29232 0.30799 0.31043 0.31922 0.32676 0.33001 0.33758 0.34648 0.35233 0.35520 0.36013 0.36170 0.37046 0.38274 0.38439 0.38935 0.39203 0.39647 0.40484 0.41088 0.41532 0.41943 0.43134 0.43194 0.44418 0.47140 0.48944 0.49846 0.51414 0.51527 0.52238 0.54465 0.56570 0.57995 0.58300 0.60101 0.61552 0.63298 0.63326 0.63667 0.64821 0.67200 0.68490 0.69140 0.70276 0.72840 0.77043 0.82996 0.86356 0.89189 0.90336 0.91473 0.92360 0.93709 0.94975 0.96469 0.97393 0.98324 1.00112 1.01598 1.05145 1.05842 1.07676 1.10282 1.13489 1.16388 1.17398 1.19819 1.24838 1.27350 1.29044 1.30647 1.35384 1.40793 1.49065 1.51744 1.54975 22.28075 22.39057 22.48368 22.51406 22.56060 22.56471 22.59515 22.61115 22.65432 22.68775 22.69976 22.72023 22.78311 31.41696 31.54973 31.58123 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.218835 -0.092007 -0.121403 0.267619 -0.028945 0.400378 -0.377797 0.314355 -0.326501 -0.275735 -0.803903 -0.358906 -0.384733 -0.232406 -0.229841 -0.236631 0.284933 0.258269 0.243709 0.227664 0.237342 0.237338 0.262541 0.273260 0.225980 0.226666 0.227589 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 N N N C C C C C C C C C C C C C -0.218835 -0.092007 -0.121403 0.267619 -0.028945 0.400378 -0.092864 0.314355 -0.068232 -0.032025 -0.101559 -0.096365 -0.111473 -0.006426 -0.003176 -0.009042 0.00000 -1.39239128e+00 -2.70646335e-01 4.12150313e-05 3.05816299e+02 -3.77273341e+00 1.53750214e+02 -2.56151671e-03 -7.16575499e-03 6.65529378e+01 -4.0641 -0.0006 -0.0004 0.0008 5.6565 10.2303 48.3122 60.1768 95.1881 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 48.2766 60.1703 95.1821 119.9107 147.1202 204.9539 256.3599 283.6286 292.4721 347.9446 368.0388 404.8683 432.6001 493.1733 502.7189 540.4116 588.3131 612.2059 620.3354 686.6305 701.2697 706.0666 747.7592 750.6581 790.9213 816.6996 831.4479 862.4579 863.2521 915.8707 942.3621 945.9681 964.7578 989.0805 992.4734 1004.2293 1012.5440 1021.9925 1051.2638 1075.3845 1079.1638 1120.0865 1135.6402 1171.9090 1183.4816 1236.0564 1240.1764 1255.5626 1306.8423 1323.2003 1357.4378 1385.9514 1393.0435 1406.2018 1434.4625 1443.5610 1467.9474 1473.2384 1508.9602 1515.6949 1551.6191 1587.6086 1620.3208 1643.2486 2979.7627 3059.0357 3090.2063 3123.6219 3135.0983 3143.9559 3150.2813 3160.6821 3168.7276 3188.7257 3194.3953 3.9770 4.8812 4.6348 1.1385 3.2736 4.8950 3.7125 5.6866 4.8230 4.6385 3.7106 2.8478 3.0266 6.1725 3.7426 7.3229 3.3173 6.2102 6.0775 6.6284 2.8823 2.3671 4.5730 6.5540 2.1876 1.4729 4.7269 1.3342 1.2695 6.4071 4.2074 1.4376 1.3041 6.2226 1.3782 1.3241 1.5945 2.3156 1.4970 1.9813 2.4156 3.9620 1.5262 1.0558 1.1175 3.0868 2.8969 3.7512 1.6282 1.4586 3.3224 9.2868 3.6204 1.2323 3.1234 2.3983 1.0446 1.2225 3.5646 4.3299 5.4752 6.3243 6.1487 7.0552 1.0371 1.0982 1.0989 1.0849 1.0890 1.0904 1.0936 1.0958 1.1002 1.0957 1.0948 0.0055 0.0104 0.0247 0.0096 0.0417 0.1211 0.1438 0.2695 0.2431 0.3309 0.2961 0.2750 0.3337 0.8845 0.5573 1.2600 0.6765 1.3714 1.3779 1.8412 0.8351 0.6953 1.5065 2.1759 0.8063 0.5788 1.9253 0.5847 0.5574 3.1665 2.2014 0.7579 0.7152 3.5866 0.7998 0.7867 0.9632 1.4250 0.9747 1.3500 1.6575 2.9287 1.1597 0.8544 0.9222 2.7786 2.6251 3.4842 1.6383 1.5046 3.6069 10.5103 4.1394 1.4357 3.7867 2.9446 1.3262 1.5633 4.7821 5.8607 7.7665 9.3918 9.5113 11.2244 5.4256 6.0546 6.1829 6.2370 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