Gaussian 09 GINC-KIMIK2035 CBGUSER 000022372 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.16599999999988 -1 1 AuxInfo=1/0/N:18,15,16,11,13,14,10,4,9,17,7,5,12,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s3s9;s8;s10s12;s11;s13s15;s2s3;s17;s4;s4;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9201.inp" -scrdir="/scratch/" chk=000022372.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022372 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 18 3 17 12 17 5 7 19 20 6 9 8 10 8 11 13 12 21 14 22 15 23 14 16 24 25 16 26 27 18 28 29 30 1.409 1.2343 1.3958 1.4245 1.5144 1.5145 1.0939 1.0938 1.4131 1.3838 1.4471 1.3849 1.413 1.3837 1.3849 1.396 1.0828 1.3982 1.0849 1.3961 1.0844 1.4057 1.3982 1.085 1.0878 1.4055 1.0868 1.0869 1.5205 1.0934 1.0948 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 12 5 5 5 7 7 19 4 4 6 5 5 8 4 4 8 6 6 7 5 5 12 6 6 14 7 7 15 3 3 9 8 8 16 10 10 12 11 11 16 13 13 15 2 2 3 17 17 17 28 28 29 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 17 17 7 19 20 19 20 20 6 9 9 8 10 10 8 11 11 7 13 13 12 21 21 14 22 22 15 23 23 9 14 14 16 24 24 12 25 25 16 26 26 15 27 27 3 18 18 28 29 30 29 30 30 123.019 113.9548 123.0262 101.7573 110.7409 110.7489 110.7505 110.7434 111.6945 110.4918 128.0046 121.5036 108.6279 120.5254 130.8467 110.4919 128.0083 121.4998 108.6311 130.8427 120.5262 117.9584 118.1107 123.8212 118.2607 121.6075 120.1315 117.9612 121.3236 120.7152 119.6155 119.5833 120.8012 118.2631 121.6403 120.0966 120.9508 117.5918 121.4517 120.8035 119.7013 119.4952 120.9461 119.6114 119.4424 123.9041 117.344 118.7459 110.5223 109.2754 110.4831 107.8744 110.6247 107.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 1 17 17 1 1 12 12 7 7 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 3 3 9 9 8 8 24 24 11 11 26 26 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 12 12 12 12 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 12 21 12 21 7 13 7 13 14 22 14 22 6 13 6 13 15 23 15 23 16 24 16 24 3 14 3 14 12 25 12 25 16 26 16 26 10 25 10 25 15 27 15 27 13 27 13 27 28 29 30 28 29 30 149.9636 -30.0002 -30.0381 149.9981 179.0838 -0.0002 -0.9146 -179.9986 0.0122 179.987 -117.7489 62.2258 117.7688 -62.2565 -0.0086 -179.9973 117.7457 -62.2431 -117.769 62.2422 -0.0117 179.993 -179.9884 0.0163 -179.9906 3.6716 -0.0183 -176.3561 0.0059 179.9884 -179.9994 -0.0169 -0.0062 -179.8068 179.9996 0.199 0.0022 -179.9825 179.9918 0.0071 179.9837 -0.0055 -0.004 -179.9932 -179.9896 0.0169 -0.0088 179.9977 -179.9524 0.011 -3.8409 176.1225 -0.0009 -179.1505 179.8027 0.6531 0.0029 -179.9987 179.9922 -0.0094 179.9618 -0.9216 -0.0015 179.115 0.0078 -179.999 -179.9985 -0.0053 -0.005 -179.9982 179.9966 0.0034 119.9071 1.3457 -117.3188 -60.9488 -179.5102 61.8254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7710 LenP2D= 25634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.02D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00781 0.00896 0.01374 0.01535 0.01582 0.01598 0.01759 0.01857 0.01964 0.02007 0.02057 0.02069 0.02089 0.02096 0.02128 0.02166 0.02205 0.02212 0.02219 0.02230 0.02291 0.03161 0.04857 0.06659 0.07229 0.07314 0.08538 0.09314 0.14167 0.15932 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16140 0.16397 0.21933 0.22411 0.22580 0.22619 0.23818 0.24326 0.24530 0.24830 0.24944 0.25026 0.25677 0.29948 0.30251 0.30274 0.32378 0.34241 0.34299 0.34377 0.34423 0.34466 0.35169 0.35197 0.35217 0.35402 0.35422 0.35467 0.35709 0.37650 0.37956 0.40509 0.41446 0.42593 0.42770 0.43504 0.43750 0.44228 0.45696 0.46137 0.46999 0.47420 0.47939 0.50082 0.52242 0.67630 0.85262 RFO step: Lambda=-1.85037040D-07. 1 2 3 0.00117049 0.00000163 0.00000000 0.00000199 0.00000147 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.63132 2.43681 2.69063 2.65965 2.89124 2.88717 2.09517 2.09515 2.70961 2.64406 2.76644 2.68053 2.71621 2.65118 2.68276 2.71424 2.06323 2.65340 2.07499 2.69134 2.07479 2.71315 2.67453 2.07253 2.06675 2.67992 2.07285 2.07477 2.87236 2.08925 2.08434 2.08895 2.05690 2.05225 2.17404 1.80052 1.95350 1.95271 1.95090 1.95102 1.85770 1.91088 2.24132 2.13098 1.90255 2.07827 2.30237 1.91074 2.26395 2.10849 1.90009 2.29607 2.08702 2.06922 2.14263 2.07133 2.08989 2.10383 2.08947 2.08499 2.10342 2.09477 2.17513 2.02253 2.08552 2.08163 2.10307 2.09848 2.11249 2.15180 2.01889 2.09262 2.09623 2.09433 2.11161 2.08685 2.08472 2.17940 2.13336 1.97043 1.92426 1.89650 1.92376 1.94009 1.83663 1.94246 3.14120 -0.00046 0.00013 -3.14153 -3.13797 0.00355 0.00310 -3.13856 -0.00004 -3.14104 -2.10008 1.04210 2.09974 -1.04126 0.00029 -3.14141 2.10211 -1.03959 -2.10064 1.04084 -0.00022 3.14132 3.14082 -0.00082 3.14048 -0.00084 -0.00046 3.14140 0.00042 -3.14095 -3.14112 0.00069 0.00108 -3.13993 -3.14057 0.00160 -0.00044 3.14096 3.14125 -0.00054 -3.14129 0.00003 0.00019 3.14150 -3.14138 0.00022 0.00046 -3.14113 -3.14021 0.00144 0.00112 -3.14041 -0.00009 3.14109 3.14093 -0.00107 0.00024 -3.14145 -3.14108 0.00041 3.14046 -0.00076 -0.00119 3.14078 -0.00004 3.14155 3.14155 -0.00005 -0.00031 3.14128 3.14137 -0.00022 2.12342 -0.00681 -2.13966 -1.01811 3.13484 1.00200 0.00004 -0.00010 -0.00009 0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00009 0.00002 0.00007 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00004 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00003 0.00009 -0.00004 -0.00015 -0.00006 0.00012 0.00012 -0.00002 0.00002 0.00003 0.00007 0.00007 0.00007 0.00003 0.00005 0.00007 0.00001 0.00002 0.00008 0.00003 0.00007 0.00004 0.00002 0.00005 0.00004 -0.00004 0.00004 0.00004 0.00003 0.00007 -0.00001 0.00015 -0.00004 -0.00029 0.00020 0.00010 -0.00005 -0.00005 -0.00001 -0.00001 -0.00007 0.00017 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00021 0.00011 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00012 -0.00010 -0.00001 0.00003 -0.00002 0.00006 -0.00021 0.00014 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00023 -0.00024 -0.00002 -0.00008 0.00009 -0.00004 0.00011 -0.00006 0.00044 0.00041 0.00054 0.00050 0.00018 -0.00001 0.00008 -0.00010 0.00001 -0.00021 0.00007 -0.00015 -0.00011 -0.00033 0.00001 0.00007 -0.00007 -0.00002 0.00009 0.00014 -0.00003 -0.00010 0.00017 0.00010 0.00027 0.00047 0.00002 0.00023 0.00004 0.00000 0.00012 0.00008 -0.00016 -0.00027 -0.00025 -0.00036 -0.00003 0.00001 -0.00008 -0.00004 -0.00004 -0.00002 0.00002 0.00004 0.00009 0.00006 0.00004 0.00001 -0.00012 -0.00009 -0.00031 -0.00028 0.00010 -0.00006 0.00021 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00020 0.00002 0.00017 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00084 0.00095 0.00102 0.00102 0.00113 0.00120 0.00011 -0.00016 -0.00014 0.00017 -0.00004 0.00001 -0.00005 -0.00004 -0.00007 -0.00010 -0.00008 -0.00007 -0.00008 -0.00007 -0.00005 0.00001 -0.00002 -0.00010 -0.00004 -0.00007 -0.00003 -0.00010 -0.00008 -0.00004 0.00001 -0.00005 -0.00004 -0.00002 0.00008 -0.00011 -0.00001 0.00001 -0.00016 -0.00005 0.00021 -0.00007 -0.00003 0.00008 0.00004 -0.00006 0.00004 0.00003 -0.00004 0.00001 0.00001 -0.00009 0.00008 0.00004 -0.00008 0.00004 -0.00002 0.00003 -0.00001 0.00010 -0.00022 0.00011 0.00006 0.00008 -0.00014 -0.00003 0.00001 0.00002 0.00012 0.00004 -0.00016 -0.00002 -0.00001 0.00004 0.00008 -0.00027 0.00020 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00005 0.00007 -0.00020 0.00020 -0.00010 0.00057 0.00002 -0.00051 0.00153 0.00155 -0.00076 -0.00074 -0.00314 -0.00311 -0.00086 -0.00082 -0.00033 -0.00028 -0.00032 -0.00027 -0.00040 -0.00036 0.00019 0.00011 0.00013 0.00005 0.00017 0.00009 0.00034 0.00004 0.00030 0.00000 0.00016 0.00012 0.00021 0.00017 -0.00022 -0.00018 0.00014 0.00018 -0.00001 -0.00012 -0.00039 -0.00050 0.00001 -0.00003 0.00008 0.00004 0.00005 0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00001 0.00000 -0.00040 -0.00042 -0.00036 -0.00038 -0.00020 0.00029 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-0.00031 -0.00049 -0.00024 -0.00042 -0.00051 -0.00068 0.00021 0.00017 0.00006 0.00003 0.00026 0.00023 0.00031 -0.00006 0.00047 0.00010 0.00043 0.00059 0.00024 0.00039 -0.00018 -0.00018 0.00026 0.00025 -0.00017 -0.00039 -0.00064 -0.00087 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00052 -0.00051 -0.00067 -0.00066 -0.00010 0.00023 0.00012 0.00045 0.00002 0.00006 0.00000 0.00005 0.00046 0.00015 0.00044 0.00014 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00393 0.00333 0.00397 0.00408 0.00348 0.00411 2.63152 2.43662 2.69033 2.65976 2.89131 2.88730 2.09510 2.09513 2.70958 2.64404 2.76643 2.68053 2.71616 2.65116 2.68278 2.71426 2.06323 2.65338 2.07498 2.69134 2.07480 2.71307 2.67450 2.07252 2.06672 2.67991 2.07284 2.07478 2.87251 2.08913 2.08448 2.08892 2.05645 2.05239 2.17434 1.80041 1.95342 1.95278 1.95094 1.95089 1.85792 1.91093 2.24130 2.13095 1.90257 2.07816 2.30246 1.91081 2.26384 2.10854 1.90007 2.29611 2.08701 2.06943 2.14221 2.07155 2.08993 2.10395 2.08930 2.08497 2.10343 2.09479 2.17523 2.02269 2.08526 2.08159 2.10309 2.09850 2.11263 2.15132 2.01923 2.09260 2.09625 2.09433 2.11166 2.08683 2.08470 2.17940 2.13353 1.97025 1.92403 1.89663 1.92376 1.94063 1.83677 1.94188 -3.14002 0.00151 -0.00010 3.14142 -3.14094 0.00044 0.00233 -3.13948 -0.00035 -3.14153 -2.10032 1.04168 2.09923 -1.04194 0.00050 -3.14123 2.10217 -1.03957 -2.10038 1.04107 0.00009 3.14126 3.14130 -0.00071 3.14091 -0.00025 -0.00022 -3.14139 0.00024 -3.14113 -3.14086 0.00095 0.00091 -3.14033 -3.14121 0.00074 -0.00047 3.14093 3.14125 -0.00053 -3.14128 0.00006 0.00016 3.14149 -3.14135 0.00023 0.00048 -3.14113 -3.14073 0.00094 0.00046 -3.14106 -0.00019 3.14132 3.14105 -0.00062 0.00025 -3.14139 -3.14108 0.00046 3.14091 -0.00061 -0.00074 3.14092 -0.00007 3.14152 3.14153 -0.00005 -0.00030 3.14129 3.14134 -0.00025 2.12735 -0.00348 -2.13569 -1.01404 3.13832 1.00611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.005451 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.120541e-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 R29 R30 R31 R32 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 18 3 17 12 17 5 7 19 20 6 9 8 10 8 11 13 12 21 14 22 15 23 14 16 24 25 16 26 27 18 28 29 30 1.3924 1.2895 1.4238 1.4074 1.53 1.5278 1.1087 1.1087 1.4339 1.3992 1.4639 1.4185 1.4374 1.4029 1.4197 1.4363 1.0918 1.4041 1.098 1.4242 1.0979 1.4357 1.4153 1.0967 1.0937 1.4182 1.0969 1.0979 1.52 1.1056 1.103 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 12 5 5 5 7 7 19 4 4 6 5 5 8 4 4 8 6 6 7 5 5 12 6 6 14 7 7 15 3 3 9 8 8 16 10 10 12 11 11 16 13 13 15 2 2 3 17 17 17 28 28 29 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 17 17 7 19 20 19 20 20 6 9 9 8 10 10 8 11 11 7 13 13 12 21 21 14 22 22 15 23 23 9 14 14 16 24 24 12 25 25 16 26 26 15 27 27 3 18 18 28 29 30 29 30 30 117.8518 117.5851 124.5632 103.1623 111.9271 111.8819 111.7786 111.7853 106.4386 109.4851 128.4184 122.0964 109.0081 119.0758 131.9161 109.4774 129.7148 120.8078 108.867 131.5554 119.5776 118.5576 122.7638 118.6786 119.7418 120.5406 119.7176 119.4613 120.5173 120.0214 124.6259 115.8826 119.4916 119.2686 120.4972 120.2342 121.0368 123.2893 115.6739 119.8984 120.1053 119.9962 120.9863 119.5679 119.4458 124.8705 122.2324 112.897 110.2519 108.6616 110.2236 111.1592 105.2313 111.2947 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 1 17 17 1 1 12 12 7 7 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 3 3 9 9 8 8 24 24 11 11 26 26 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 12 12 12 12 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 12 21 12 21 7 13 7 13 14 22 14 22 6 13 6 13 15 23 15 23 16 24 16 24 3 14 3 14 12 25 12 25 16 26 16 26 10 25 10 25 15 27 15 27 13 27 13 27 28 29 30 28 29 -180.0227 -0.0261 0.0072 180.0038 -179.7927 0.2037 0.1775 -179.8262 -0.0022 -179.9684 -120.3257 59.708 120.3064 -59.6598 0.0169 -179.9894 120.442 -59.5643 -120.3579 59.6358 -0.0129 179.9845 179.9559 -0.0468 179.9363 -0.0484 -0.0261 -180.0108 0.0239 -179.9634 -179.973 0.0397 0.0621 -179.9048 -179.9413 0.0919 -0.0254 179.9637 179.9803 -0.0307 -179.9824 0.0018 0.0107 179.9949 -179.9878 0.0126 0.0261 -179.9735 -179.921 0.0826 0.0644 -179.9321 -0.0053 179.9713 179.9618 -0.0616 0.0135 -179.992 -179.9708 0.0238 179.9351 -0.0433 -0.0682 179.9535 -0.0021 179.9978 179.9975 -0.0026 -0.018 179.9821 179.9875 -0.0124 121.6628 -0.3903 -122.5934 -58.3337 179.6132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,16,11,13,14,10,4,9,17,7,5,12,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s3s9;s8;s10s12;s11;s13s15;s2s3;s17;s4;s4;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.543247 0.000000 1.408952 2.348236 0.000000 6.223122 4.884952 5.014687 0.000000 4.808543 4.030403 3.662085 1.514440 0.000000 5.068830 5.057704 4.172496 2.405949 1.413062 0.000000 7.083880 6.192457 5.999757 1.514454 2.349851 2.323161 0.000000 6.508183 6.260294 5.596301 2.405918 2.323157 1.447070 1.413010 0.000000 3.673328 2.771823 2.413101 2.605615 1.383816 2.440350 3.711709 3.641411 0.000000 4.302280 5.132811 3.706738 3.718188 2.429523 1.384885 3.682335 2.575526 2.839619 0.000000 8.462876 7.427175 7.371671 2.605607 3.711651 3.641319 1.383745 2.440197 5.047862 4.950876 0.000000 2.465092 2.877498 1.395798 3.835774 2.382286 2.776862 4.671935 4.202068 1.396036 2.439752 6.053505 0.000000 7.485488 7.549451 6.712662 3.718149 3.682305 2.575466 2.429469 1.384865 4.950947 3.258517 2.839458 5.324438 0.000000 2.924748 4.184816 2.421055 4.264968 2.764648 2.388795 4.659758 3.790908 2.436105 1.398155 6.013210 1.405690 4.633105 0.000000 9.231818 8.539983 8.247078 3.835824 4.671927 4.201998 2.382300 2.776767 6.053566 5.324377 1.396081 6.873467 2.439595 6.567439 0.000000 8.803690 8.592579 7.963312 4.265027 4.659816 3.790934 2.764692 2.388844 6.013353 4.633164 2.436038 6.567558 1.398196 5.987705 1.405534 0.000000 2.375755 1.234277 1.424519 5.406221 4.289627 5.101663 6.604717 6.446596 2.929377 4.876814 7.922181 2.478888 7.665321 3.696555 8.939760 8.827910 0.000000 2.728186 2.357815 2.534635 6.894379 5.791880 6.562286 8.114596 7.934405 4.420363 6.205419 9.430113 3.843526 9.126773 4.914921 10.452505 10.318096 1.520466 0.000000 6.618271 4.710809 5.301126 1.093857 2.159487 3.130908 2.159620 3.130952 2.963050 4.373219 2.963314 4.242689 4.373237 4.807864 4.242938 4.808041 5.446987 6.916281 0.000000 6.454528 5.144147 5.301142 1.093799 2.159543 3.131077 2.159487 3.130992 2.963323 4.373453 2.963171 4.242976 4.373391 4.808144 4.242941 4.808137 5.641954 7.056136 1.810381 0.000000 4.021043 2.272463 2.707682 2.837348 2.121218 3.404432 4.207249 4.440667 1.082842 3.920091 5.434260 2.191867 5.802842 3.438757 6.589351 6.742713 2.722472 4.134057 2.978323 2.941346 0.000000 4.957434 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5.007195 5.299364 4.268080 2.420812 1.433866 0.000000 7.135038 6.437760 6.154238 1.527822 2.395754 2.360082 0.000000 6.468046 6.532462 5.713948 2.421715 2.359328 1.463935 1.437358 0.000000 3.765325 2.843809 2.532648 2.637994 1.399179 2.479049 3.771541 3.694094 0.000000 4.103774 5.358924 3.729063 3.758858 2.458628 1.418473 3.756153 2.632418 2.867161 0.000000 8.537205 7.702631 7.549905 2.653616 3.779845 3.690877 1.402944 2.469782 5.131216 5.037397 0.000000 2.412177 2.954641 1.423818 3.908136 2.437641 2.848060 4.774075 4.290297 1.436312 2.472182 6.175752 0.000000 7.431620 7.885116 6.853494 3.763681 3.754874 2.629783 2.468979 1.419655 5.041726 3.353261 2.856788 5.449453 0.000000 2.701763 4.372903 2.423494 4.326093 2.812062 2.441260 4.748201 3.859524 2.480872 1.404118 6.116212 1.435737 4.735493 0.000000 9.285627 8.878050 8.442818 3.913796 4.773312 4.282948 2.441728 2.839578 6.170159 5.443007 1.424197 7.027532 2.465947 6.699044 0.000000 8.790847 8.946694 8.132060 4.332592 4.752971 3.864244 2.821125 2.446047 6.122831 4.745274 2.460290 6.712150 1.415300 6.108676 1.418155 0.000000 2.394725 1.289506 1.407424 5.586109 4.431506 5.252689 6.809165 6.627890 3.038491 4.968009 8.158020 2.506352 7.882088 3.758052 9.204650 9.073898 0.000000 2.648821 2.462516 2.440470 7.105569 5.921139 6.640302 8.309426 8.054037 4.539022 6.168701 9.667757 3.807335 9.255145 4.838269 10.687780 10.494298 1.519990 0.000000 6.688542 5.066042 5.470228 1.108714 2.199312 3.186921 2.195552 3.187317 3.006270 4.452882 3.023189 4.333780 4.457644 4.901522 4.339804 4.906534 5.730132 7.230607 0.000000 6.686296 5.062567 5.468166 1.108708 2.198743 3.186348 2.195630 3.186824 3.005287 4.452343 3.023686 4.332309 4.456942 4.900554 4.339967 4.906139 5.727743 7.229036 1.776006 0.000000 4.152316 2.105326 2.777542 2.954129 2.191622 3.481667 4.338462 4.549609 1.091813 3.958603 5.598161 2.181784 5.945444 3.462183 6.780109 6.914897 2.736514 4.242417 3.072498 3.071772 0.000000 4.707664 6.398911 4.592621 4.611597 3.461403 2.191045 4.297509 2.957901 3.965181 1.098038 5.425356 3.463830 3.196256 2.169293 5.552033 4.604843 5.908573 7.002003 5.324783 5.324773 5.056544 0.000000 9.170364 7.916351 8.079480 2.945647 4.329230 4.535711 2.176711 3.467830 5.574785 5.931726 1.097932 6.766867 3.954709 6.896511 2.190542 3.455030 8.525726 10.045710 3.064556 3.065432 5.848550 6.418113 0.000000 7.271666 8.227874 6.894964 4.611813 4.290226 2.951174 3.468630 2.190564 5.428259 3.192955 3.953509 5.555061 1.096733 4.589738 3.457934 2.183823 8.053671 9.333334 5.325586 5.324600 6.425896 2.684330 5.051420 0.000000 2.219469 4.829785 2.548275 5.419722 3.903585 3.455198 5.798093 4.812180 3.441834 2.203049 7.146043 2.148972 5.524904 1.093680 7.639681 6.930641 3.955133 4.730535 5.975270 5.974247 4.322296 2.549034 7.960006 5.199787 0.000000 10.378149 9.858360 9.516336 4.830763 5.812778 5.378237 3.436569 3.936448 7.202113 6.534546 2.190597 8.105577 3.455999 7.795938 1.096904 2.183979 10.240551 11.733885 5.154091 5.154473 7.753610 6.605826 2.523716 4.358413 8.733325 0.000000 9.591287 9.972365 9.030294 5.429281 5.787354 4.788901 3.919003 3.440847 7.134899 5.493711 3.452035 7.623233 2.177627 6.890170 2.178867 1.097923 10.037231 11.426244 5.988814 5.988302 7.965776 5.164349 4.357803 2.509331 7.621020 2.506290 0.000000 2.559962 3.188083 2.710857 7.549131 6.297161 6.887959 8.675652 8.319118 4.963722 6.288736 10.047332 4.080276 9.455750 4.930981 11.005423 10.731549 2.167041 1.105581 7.817398 7.612959 4.792545 7.038846 10.480180 9.456962 4.676878 12.064421 11.625339 0.000000 3.744531 2.561104 3.367724 7.554245 6.520850 7.396576 8.865110 8.761334 5.121809 7.069648 10.179345 4.633292 10.026234 5.791205 11.285766 11.206907 2.144726 1.102986 7.583160 7.583039 4.607024 7.960216 10.453071 10.188111 5.777609 12.301523 12.178657 1.821874 0.000000 2.549490 3.192522 2.703569 7.545402 6.291722 6.880600 8.670713 8.312463 4.958726 6.279290 10.042856 4.072707 9.448465 4.920935 11.000033 10.724954 2.166563 1.105426 7.612529 7.812564 4.789920 7.028224 10.476817 9.448739 4.665191 12.059336 11.618347 1.756823 1.823222 0.000000 1.3727265 0.1938882 0.1702521 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= 196 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7667 LenP2D= 25430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -782.577084921263 -782.475078433408 0.102006487855 -782.091393980167 0.383684453241 -782.148603883610 -0.057209903443 -782.942501227157 -0.793897343547 -782.959782728620 -0.017281501463 -782.985832972550 -0.026050243930 -782.987933370842 -0.002100398292 -782.989553396665 -0.001620025823 -782.989621053252 -0.000067656588 -782.989976531216 -0.000355477963 -782.990041221188 -0.000064689972 -782.990050297218 -0.000009076030 -782.990052250557 -0.000001953339 -782.990094234586 -0.000041984029 -782.990094196294 0.000000038292 -782.990093706609 0.000000489685 -782.990094472497 -0.000000765888 -782.990094505575 -0.000000033078 -782.990094505954 -0.000000000379 -782.990094505994 -0.000000000040 -782.990094506010 -0.000000000016 -782.990094505999 0.000000000011 -782.990094506 23 7.802301956614e+02 -4.216247015811e+03 1.466567383255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46551759e+00 -5.60978120e-01 3.97645273e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013030942 0.005577630 0.005407633 -0.035635582 -0.059672974 0.025991213 0.048233132 -0.003500462 -0.006343280 -0.001225092 0.013169074 0.001383550 0.005297575 -0.007069029 -0.000237305 -0.018595189 -0.006841276 0.000673012 0.003456177 -0.015242241 -0.002604868 0.018014907 -0.001835870 -0.001000647 -0.022432678 -0.019821241 -0.006471873 0.012894981 0.009855632 0.000801447 0.003649053 -0.006458824 -0.001402839 0.024773287 0.003662993 0.003320095 -0.013282542 0.013895719 0.002690108 -0.006645493 0.023625020 0.001647424 -0.020423539 0.003897133 0.001446764 -0.008039643 0.002977073 0.000867649 0.016222589 0.038353925 -0.017181923 -0.001932102 0.008244886 -0.003130526 0.001780603 -0.009955923 0.001231812 0.000967687 -0.009656225 -0.004829600 0.008395701 -0.001957559 0.002131692 -0.003544136 0.007096208 0.001619203 -0.001177516 -0.008409481 -0.001375894 0.002106545 0.007451840 0.001109814 0.009634897 -0.001193749 -0.002463848 -0.007293703 -0.001744081 0.000055261 -0.006159880 0.004176250 0.000961344 0.003484977 0.008757529 -0.005319282 -0.003248565 -0.007203084 0.003047905 0.003754488 0.009821108 -0.002024040 0.059672974 0.013274526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.017329289844 -783.017357506955 -0.000028217110 -783.017355128332 0.000002378622 -783.017357837576 -0.000002709244 -783.017357889351 -0.000000051774 -783.017357910479 -0.000000021129 -783.017357912676 -0.000000002196 -783.017357913116 -0.000000000440 -783.017357913260 -0.000000000144 -783.017357913290 -0.000000000030 -783.017357913 10 7.791653287148e+02 -4.182165233662e+03 1.450059043493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.587134 -18.547886 -13.924833 -9.844102 -9.806502 -9.804961 -9.804006 -9.803640 -9.802709 -9.801319 -9.798959 -9.798560 -9.785176 -9.780614 -9.779154 -9.765191 -9.764369 -9.757467 -0.804922 -0.759522 -0.690197 -0.648009 -0.612355 -0.585559 -0.569187 -0.550618 -0.540256 -0.506669 -0.503167 -0.459952 -0.421842 -0.408684 -0.398481 -0.360826 -0.345546 -0.314037 -0.307659 -0.287515 -0.284345 -0.280776 -0.266253 -0.259120 -0.256843 -0.249310 -0.239867 -0.231365 -0.221174 -0.215656 -0.209960 -0.206928 -0.200211 -0.186544 -0.178435 -0.177998 -0.160755 -0.141107 -0.119725 -0.118341 -0.093248 -0.064491 -0.061603 -0.014109 0.016711 0.054774 0.065125 0.097744 0.108105 0.151229 0.188098 0.199804 0.200248 0.214231 0.218852 0.224898 0.232559 0.239699 0.249371 0.256826 0.259240 0.267687 0.279057 0.288045 0.296710 0.303066 0.312600 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0.25855 1.17439 0.81421 0.74926 0.51156 0.91584 0.90337 0.78867 0.14238 -0.00769 0.27875 1.17442 0.81415 0.75314 0.51206 0.91928 0.91379 0.76623 0.07827 0.04348 0.26629 1.17455 0.81417 0.78878 0.26218 0.89044 0.82213 0.76077 0.07482 0.06955 0.18835 1.17423 0.81426 0.72822 0.69015 0.86463 0.93250 0.92413 0.18907 0.21689 0.24860 0.50768 0.26514 0.50767 0.26507 0.50435 0.17563 0.51899 0.26841 0.51861 0.25887 0.51781 0.25604 0.50462 0.20375 0.51823 0.28085 0.51855 0.28148 0.50356 0.25977 0.51016 0.29866 0.50349 0.25920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.478681 -0.347344 -0.113074 -0.706087 0.339706 0.165485 0.266402 0.180482 -0.596957 -0.393194 -0.442852 0.387830 -0.426453 -0.488367 -0.270750 -0.241121 0.154261 -0.782692 0.227179 0.227259 0.320018 0.212598 0.222522 0.226151 0.291635 0.200916 0.199964 0.236669 0.191186 0.237310 -1.00000 -3.53523965e+00 -2.63299902e-01 -4.66987451e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9857 -0.6692 -0.1187 9.0114 -167.8092 -116.3194 -112.0441 -0.9853 -0.3121 -0.4020 -35.7516 15.7382 20.0135 -0.9853 -0.3121 -0.4020 -156.9826 25.8051 -2.6282 -77.0055 -4.1175 -2.2713 11.0120 0.2228 1.0961 -7.7928 -7952.1243 -1099.2239 -142.6961 -38.3382 -18.7054 76.5710 -39.2299 -9.0768 -44.5095 -1564.3362 -1284.0885 -216.2678 -25.2001 -0.9696 14.9931 0 -783.0173579 8.889E-9 3.608E-5 -26.5804682,11.7009479,14.8795203,-0.7325364,-0.2320072,-0.2988488 C01 [X(C15H12N1O2)] -3.2658002 -0.3528244 -0.0381558 @ -0.000019447 0.000051344 0.000053116 0.000036866 0.000084819 0.000045638 -0.000113276 -0.000035862 -0.000085183 0.000019478 -0.000048255 0.000008217 0.000016473 0.000000206 0.000008077 -0.000020067 0.000004316 -0.000030160 -0.000019384 0.000042265 0.000006984 0.000011401 -0.000014543 0.000012955 -0.000036008 0.000025971 0.000023627 0.000017380 -0.000008312 0.000023890 0.000011047 -0.000002221 0.000003970 0.000101349 0.000062069 0.000010122 -0.000021559 0.000003947 -0.000003229 0.000012020 -0.000065418 -0.000043157 -0.000002093 0.000004512 -0.000000255 0.000022950 -0.000010100 -0.000001605 -0.000012078 -0.000130213 0.000012948 0.000038011 0.000021524 -0.000128805 0.000003021 0.000012594 -0.000001831 -0.000009963 0.000007627 0.000007306 -0.000024509 -0.000006085 -0.000016468 0.000017428 0.000002591 -0.000018192 0.000001178 0.000003783 0.000005796 0.000001419 -0.000005417 -0.000004571 -0.000023472 0.000025754 0.000004616 0.000007500 0.000002060 0.000004839 0.000001733 0.000000736 -0.000001538 -0.000043640 0.000014008 0.000034987 0.000009282 -0.000008682 0.000048871 0.000016959 -0.000035016 0.000019034 226.16599999999988 AuxInfo=1/0/N:18,15,16,11,13,14,10,4,9,17,7,5,12,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s3s9;s8;s10s12;s11;s13s15;s2s3;s17;s4;s4;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000022372 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 -1 1 AuxInfo=1/0/N:18,15,16,11,13,14,10,4,9,17,7,5,12,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s3s9;s8;s10s12;s11;s13s15;s2s3;s17;s4;s4;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9807.inp" -scrdir="/scratch/" chk=000022372-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 000022372 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000116 0.000034 0.010736 0.002872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.362047e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.9235001975 204 480 204 63 63 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,16,11,13,14,10,4,9,17,7,5,12,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s3s9;s8;s10s12;s11;s13s15;s2s3;s17;s4;s4;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610382 0.000000 1.392437 2.391421 0.000000 6.319155 5.054616 5.161382 0.000000 4.844048 4.194007 3.775636 1.529979 0.000000 5.007195 5.299364 4.268080 2.420812 1.433865 0.000000 7.135039 6.437760 6.154238 1.527823 2.395754 2.360082 0.000000 6.468047 6.532463 5.713948 2.421716 2.359328 1.463936 1.437358 0.000000 3.765325 2.843808 2.532647 2.637994 1.399179 2.479049 3.771542 3.694095 0.000000 4.103774 5.358924 3.729063 3.758858 2.458628 1.418473 3.756153 2.632417 2.867161 0.000000 8.537206 7.702632 7.549906 2.653616 3.779845 3.690877 1.402944 2.469783 5.131217 5.037397 0.000000 2.412179 2.954641 1.423818 3.908135 2.437641 2.848060 4.774075 4.290297 1.436312 2.472182 6.175752 0.000000 7.431620 7.885116 6.853494 3.763682 3.754874 2.629783 2.468979 1.419654 5.041726 3.353261 2.856788 5.449453 0.000000 2.701763 4.372903 2.423494 4.326094 2.812062 2.441260 4.748201 3.859524 2.480872 1.404118 6.116213 1.435738 4.735493 0.000000 9.285627 8.878050 8.442817 3.913796 4.773311 4.282948 2.441727 2.839577 6.170158 5.443006 1.424197 7.027532 2.465946 6.699043 0.000000 8.790847 8.946694 8.132059 4.332592 4.752970 3.864244 2.821125 2.446046 6.122831 4.745274 2.460290 6.712149 1.415300 6.108676 1.418154 0.000000 2.394725 1.289506 1.407425 5.586110 4.431507 5.252689 6.809166 6.627891 3.038491 4.968010 8.158021 2.506352 7.882089 3.758053 9.204650 9.073898 0.000000 2.648821 2.462515 2.440470 7.105568 5.921139 6.640302 8.309426 8.054037 4.539022 6.168701 9.667757 3.807335 9.255145 4.838269 10.687780 10.494298 1.519989 0.000000 6.688542 5.066042 5.470227 1.108714 2.199312 3.186921 2.195552 3.187318 3.006270 4.452881 3.023190 4.333779 4.457644 4.901522 4.339805 4.906534 5.730132 7.230607 0.000000 6.686297 5.062567 5.468166 1.108708 2.198744 3.186348 2.195630 3.186824 3.005287 4.452342 3.023686 4.332308 4.456941 4.900554 4.339966 4.906138 5.727744 7.229036 1.776006 0.000000 4.152316 2.105325 2.777542 2.954129 2.191622 3.481666 4.338463 4.549610 1.091813 3.958603 5.598162 2.181783 5.945444 3.462182 6.780109 6.914897 2.736514 4.242416 3.072498 3.071773 0.000000 4.707664 6.398911 4.592620 4.611597 3.461403 2.191045 4.297509 2.957900 3.965182 1.098038 5.425356 3.463830 3.196256 2.169293 5.552032 4.604842 5.908573 7.002003 5.324783 5.324772 5.056543 0.000000 9.170364 7.916351 8.079479 2.945647 4.329229 4.535711 2.176711 3.467830 5.574785 5.931725 1.097932 6.766867 3.954709 6.896511 2.190542 3.455029 8.525727 10.045710 3.064556 3.065432 5.848550 6.418112 0.000000 7.271666 8.227873 6.894963 4.611813 4.290225 2.951174 3.468630 2.190563 5.428259 3.192954 3.953508 5.555061 1.096733 4.589737 3.457933 2.183822 8.053671 9.333334 5.325585 5.324599 6.425895 2.684329 5.051420 0.000000 2.219469 4.829784 2.548275 5.419722 3.903585 3.455198 5.798094 4.812181 3.441835 2.203050 7.146043 2.148973 5.524904 1.093680 7.639681 6.930641 3.955133 4.730535 5.975270 5.974248 4.322296 2.549034 7.960006 5.199786 0.000000 10.378150 9.858360 9.516336 4.830763 5.812777 5.378237 3.436569 3.936448 7.202113 6.534546 2.190597 8.105577 3.455999 7.795938 1.096904 2.183979 10.240551 11.733885 5.154092 5.154473 7.753610 6.605826 2.523715 4.358413 8.733325 0.000000 9.591288 9.972366 9.030294 5.429281 5.787353 4.788901 3.919003 3.440847 7.134899 5.493710 3.452035 7.623233 2.177627 6.890171 2.178867 1.097923 10.037232 11.426244 5.988814 5.988302 7.965776 5.164349 4.357802 2.509332 7.621021 2.506290 0.000000 2.559962 3.188082 2.710858 7.549130 6.297162 6.887959 8.675652 8.319118 4.963722 6.288736 10.047333 4.080276 9.455750 4.930981 11.005422 10.731549 2.167040 1.105581 7.817397 7.612959 4.792544 7.038846 10.480180 9.456961 4.676878 12.064421 11.625339 0.000000 3.744531 2.561104 3.367725 7.554244 6.520850 7.396576 8.865110 8.761335 5.121808 7.069649 10.179346 4.633292 10.026234 5.791205 11.285766 11.206907 2.144725 1.102986 7.583159 7.583039 4.607023 7.960216 10.453070 10.188111 5.777609 12.301523 12.178657 1.821874 0.000000 2.549490 3.192522 2.703570 7.545402 6.291723 6.880600 8.670713 8.312464 4.958726 6.279290 10.042856 4.072707 9.448465 4.920935 11.000033 10.724954 2.166563 1.105426 7.612529 7.812564 4.789919 7.028224 10.476817 9.448739 4.665190 12.059336 11.618347 1.756824 1.823222 0.000000 C15H12NO2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:18,15,16,11,13,14,10,4,9,17,7,5,12,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s5;s4;s6s7;s5;s6;s7;s3s9;s8;s10s12;s11;s13s15;s2s3;s17;s4;s4;s9;s10;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3727265 0.1938882 0.1702521 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= 8778 NPrTT= 45564 LenC2= 7667 LenP2D= 25430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.03D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 196 196 196 196 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -782.629058942763 -782.507715408739 0.121343534024 -782.165040537015 0.342674871725 -782.172997631399 -0.007957094384 -782.978539734786 -0.805542103387 -782.989249700882 -0.010709966096 -783.015055736054 -0.025806035172 -783.015830303766 -0.000774567712 -783.016888155585 -0.001057851819 -783.017152041997 -0.000263886413 -783.017216148459 -0.000064106461 -783.017324636077 -0.000108487618 -783.017328273560 -0.000003637483 -783.017330075199 -0.000001801639 -783.017367166356 -0.000037091157 -783.017367380307 -0.000000213951 -783.017367211369 0.000000168938 -783.017367422352 -0.000000210984 -783.017367453175 -0.000000030823 -783.017367453751 -0.000000000576 -783.017367453873 -0.000000000122 -783.017367453905 -0.000000000032 -783.017367453920 -0.000000000015 -783.017367454 23 7.791652445707e+02 -4.182164995944e+03 1.450058883722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940986. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 6.86D+03 7.79D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.58D+03 9.89D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 6.15D+00 2.03D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 3.02D-03 4.87D-03. 76 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 7.16D-07 9.75D-05. 18 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 9.84D-11 1.28D-06. 2 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 9.42D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 493.779 -0.351 186.800 -0.029 0.018 78.103 1428.298 -5.978 463.085 -0.315 0.018 121.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.700S 2017-04-30T14:02:03.000+02:00 -18.58714 -18.54789 -13.92483 -9.84411 -9.80651 -9.80496 -9.80401 -9.80364 -9.80271 -9.80132 -9.79896 -9.79856 -9.78518 -9.78061 -9.77916 -9.76519 -9.76437 -9.75747 -0.80492 -0.75952 -0.69020 -0.64801 -0.61236 -0.58556 -0.56919 -0.55062 -0.54026 -0.50667 -0.50317 -0.45995 -0.42184 -0.40868 -0.39848 -0.36083 -0.34555 -0.31404 -0.30766 -0.28752 -0.28435 -0.28078 -0.26625 -0.25912 -0.25684 -0.24931 -0.23987 -0.23137 -0.22118 -0.21566 -0.20996 -0.20693 -0.20021 -0.18655 -0.17844 -0.17800 -0.16076 -0.14111 -0.11972 -0.11834 -0.09325 -0.06449 -0.06161 -0.01411 0.01671 0.05477 0.06512 0.09774 0.10810 0.15123 0.18809 0.19980 0.20025 0.21423 0.21885 0.22489 0.23256 0.23969 0.24936 0.25682 0.25924 0.26769 0.27906 0.28805 0.29671 0.30306 0.31260 0.31715 0.32249 0.32779 0.32947 0.34334 0.35096 0.35383 0.36708 0.36870 0.37996 0.39054 0.39663 0.40196 0.40603 0.40761 0.41080 0.42330 0.42630 0.43612 0.44002 0.44842 0.45147 0.45851 0.46868 0.46972 0.47674 0.49276 0.49688 0.50212 0.50266 0.51049 0.51615 0.52914 0.52923 0.53634 0.54303 0.54981 0.55186 0.55765 0.56752 0.58003 0.58953 0.61920 0.62503 0.62901 0.63965 0.64846 0.65171 0.65811 0.68118 0.70081 0.71537 0.72020 0.72859 0.76125 0.76937 0.78226 0.78332 0.79641 0.81111 0.83550 0.86091 0.88975 0.89512 0.89598 0.90946 0.92802 0.95260 0.99643 1.00557 1.02397 1.02712 1.04488 1.06235 1.07632 1.07943 1.09437 1.12103 1.12150 1.14764 1.17525 1.19639 1.20490 1.21337 1.23799 1.24038 1.26694 1.27342 1.30427 1.33319 1.33922 1.36356 1.39149 1.45572 1.51676 1.54416 1.56391 1.58337 1.61521 1.80748 1.85322 22.39717 22.56979 22.57750 22.65800 22.68517 22.73242 22.74064 22.76341 22.76487 22.78948 22.81584 22.86060 22.88346 22.90780 22.94693 31.63851 41.69108 41.72638 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.478677 -0.347332 -0.113059 -0.706101 0.339740 0.165515 0.266466 0.180392 -0.596868 -0.393193 -0.442892 0.387760 -0.426468 -0.488442 -0.270720 -0.241125 0.154233 -0.782692 0.227187 0.227267 0.320003 0.212596 0.222547 0.226168 0.291657 0.200904 0.199967 0.236678 0.191185 0.237304 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.478677 -0.347332 -0.113059 -0.251647 0.339740 0.165515 0.266466 0.180392 -0.276864 -0.180598 -0.220345 0.387760 -0.200300 -0.196785 -0.069817 -0.041158 0.154233 -0.117525 -1.00000 3.26164078e+00 -3.90564782e-01 -4.21578103e-03 4.93779218e+02 -3.51202567e-01 1.86799703e+02 -2.88411550e-02 1.75888687e-02 7.81029714e+01 -2.0633 -0.0010 -0.0004 0.0005 5.9444 7.9955 44.6314 57.2011 86.4918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.6107 57.1862 86.4905 115.9978 138.1289 158.9400 186.7701 203.5940 235.2464 277.8172 301.2154 333.2771 370.6705 388.5836 426.2080 438.5727 480.7296 497.4301 503.3791 543.0150 551.4630 575.0601 589.5644 604.5706 636.4024 677.2274 702.1823 726.8155 733.9776 765.6542 810.3467 831.4869 842.5767 847.1639 895.3150 922.2383 923.4131 953.0367 965.2349 974.4085 985.6513 999.0141 1011.7990 1018.0123 1049.1683 1089.8877 1114.1035 1121.2780 1130.2509 1156.6087 1174.7106 1189.8143 1201.7692 1239.2897 1272.9554 1300.6889 1317.2721 1360.3882 1371.5238 1387.1774 1424.5262 1428.2210 1429.1871 1431.0457 1450.7960 1459.1953 1473.1953 1528.8840 1559.2141 1572.5038 1608.3533 1617.6404 2968.0061 2978.8901 3008.7604 3062.3387 3096.4831 3101.5105 3103.7159 3105.7316 3124.4807 3142.2549 3165.0029 3169.7372 4.2288 6.5782 3.7332 5.3339 3.0291 1.5064 2.8653 6.2826 2.1889 4.9518 6.1975 6.2391 5.0035 4.7234 2.8607 2.8915 5.5756 5.0844 3.2036 6.0530 3.5537 4.6763 7.5993 3.7144 6.3187 6.0312 2.8756 1.4815 5.5848 2.7961 4.3107 1.4766 5.6503 1.4292 1.5433 1.3789 2.9146 1.2995 1.4751 1.5907 4.8342 2.0796 1.5860 2.1137 2.3819 1.9938 2.2283 1.1497 1.8034 1.1105 1.8986 2.0824 2.2455 2.2738 1.7978 2.0855 4.0405 1.2832 5.1274 4.0445 1.0541 1.2070 1.2029 2.4437 4.2268 3.3747 4.0086 4.4147 7.9609 6.1821 7.2349 7.5856 1.0602 1.0339 1.0996 1.0954 1.0836 1.0894 1.1025 1.0889 1.0934 1.0998 1.0922 1.0929 0.0050 0.0127 0.0165 0.0423 0.0341 0.0224 0.0589 0.1534 0.0714 0.2252 0.3313 0.4083 0.4050 0.4202 0.3062 0.3277 0.7592 0.7412 0.4783 1.0516 0.6367 0.9111 1.5563 0.7999 1.5078 1.6298 0.8354 0.4611 1.7727 0.9657 1.6678 0.6015 2.3634 0.6043 0.7289 0.6910 1.4643 0.6954 0.8097 0.8898 2.7671 1.2228 0.9566 1.2906 1.5448 1.3954 1.6296 0.8516 1.3574 0.8753 1.5436 1.7369 1.9107 2.0575 1.7164 2.0788 4.1308 1.3992 5.6827 4.5854 1.2603 1.4506 1.4476 2.9485 5.2417 4.2336 5.1259 6.0800 11.4031 9.0067 11.0266 11.6952 5.5028 5.4055 5.8648 6.0527 6.1212 6.1742 6.2575 6.1884 6.2888 6.3981 6.4460 6.4696 0.1050 0.1288 4.5906 0.3491 0.5263 0.0014 4.5904 2.1691 10.9394 4.3739 2.0028 13.4102 0.0323 1.5698 9.8392 1.1924 1.5207 2.8546 0.5058 0.7868 0.0270 2.9896 63.3995 1.5249 5.0711 4.0517 1.3846 83.3988 3.9895 23.0512 19.5283 41.1335 28.2903 0.0747 6.3594 2.5909 48.8648 0.4540 21.7589 8.2206 14.1109 32.1022 3.8432 73.5296 210.3084 1.1634 20.6270 0.1265 26.7792 5.3539 26.9070 6.3453 3.5796 247.7891 111.2355 34.1629 827.2538 117.9698 24.9228 3.9938 10.3466 3.2160 100.0951 85.2199 16.2013 34.7021 12.4021 372.3441 10.2882 1.8094 388.2764 107.3153 31.1160 109.7807 16.5354 23.4247 14.5365 33.5020 29.4107 15.7233 54.8781 78.0675 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