Gaussian 09 GINC-KIMIK2031 CBGUSER 000233292 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,14,16,15,17,10,12,11,13,18,4,5,6,7,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7s8;s4;s6;s5;s7;s10;s11s14;s12;s13s16;s2s3;s18;s10;s11;s12;s13;s3;s14;s15;s16;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24550.inp" -scrdir="/scratch/" chk=000233292.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 000233292 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 9 29 18 8 18 24 5 6 10 7 12 8 11 9 13 9 14 20 15 21 16 22 17 23 15 25 26 17 27 28 19 30 31 32 1.3827 0.994 1.2134 1.437 1.4159 1.0265 1.4577 1.4183 1.4213 1.4128 1.4227 1.4542 1.4211 1.4459 1.4196 1.3788 1.3802 1.0914 1.3806 1.0915 1.3804 1.0923 1.3794 1.0914 1.413 1.0886 1.0892 1.4154 1.0896 1.0887 1.5053 1.0975 1.098 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 8 8 18 5 5 6 4 4 7 4 4 8 5 5 9 3 3 6 1 1 7 4 4 14 6 6 15 5 5 16 7 7 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 3 18 18 18 30 30 31 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 29 18 24 24 6 10 10 7 12 12 8 11 11 9 13 13 6 9 9 7 8 8 14 20 20 15 21 21 16 22 22 17 23 23 15 25 25 14 26 26 17 27 27 16 28 28 3 19 19 30 31 32 31 32 32 111.1938 123.1034 113.1229 118.163 120.5238 120.6453 118.8296 119.745 122.1165 118.138 119.1173 119.0934 121.7825 118.2773 120.202 121.5183 122.2016 118.3483 119.3788 121.1201 115.921 122.9479 121.1368 118.975 119.8882 120.8793 119.3001 119.8103 121.058 118.8626 120.0793 120.4712 118.8584 120.6703 119.9157 120.6478 119.4363 120.143 120.4157 119.4402 120.3698 120.464 119.1662 119.7608 120.8221 119.417 122.5719 123.82 113.5101 112.8431 111.9921 109.7173 108.0392 107.0865 106.8728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 29 29 18 18 24 24 8 8 24 24 6 6 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 7 7 4 4 11 11 4 4 8 8 5 5 13 13 5 5 9 9 3 3 6 6 4 4 20 20 6 6 21 21 5 5 22 22 7 7 23 23 10 10 25 25 12 12 27 27 2 2 2 3 3 3 1 1 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 9 9 8 8 8 8 18 18 18 18 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 7 8 6 9 6 9 2 19 2 19 7 12 7 12 8 11 8 11 14 20 14 20 9 13 9 13 16 22 16 22 3 9 3 9 15 21 15 21 1 8 1 8 17 23 17 23 1 7 1 7 15 25 15 25 14 26 14 26 17 27 17 27 16 28 16 28 11 26 11 26 13 28 13 28 30 31 32 30 31 32 -1.7455 179.4282 63.4036 -119.6877 -143.5906 33.3181 -15.6459 167.8283 -167.3846 16.0896 -0.8151 179.4441 178.7696 -0.9712 -0.0497 179.0205 -179.6419 -0.5717 -179.2054 0.8557 0.3863 -179.5526 0.9416 -179.6155 -179.3073 0.1355 179.6539 -0.4604 -0.0909 179.7948 177.6453 0.7675 -1.3988 -178.2766 0.4237 179.2563 179.4681 -1.6993 -178.9625 -0.2205 1.6023 -179.6557 -0.0784 -179.9366 179.3461 -0.5122 1.1601 -177.6425 178.1583 -0.6443 -0.0349 -179.8808 179.9035 0.0575 -0.0714 179.5586 -178.8981 0.732 -0.0128 179.9251 -179.8971 0.0408 -0.0275 -179.9405 179.8282 -0.0849 -0.1262 -179.7598 179.7216 0.088 0.0732 179.9875 -179.8654 0.0489 -124.2621 113.5622 -4.9447 52.2138 -69.962 171.5312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8948 LenP2D= 29585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.50D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00535 0.00783 0.01494 0.01532 0.01555 0.01637 0.01667 0.01681 0.01718 0.01742 0.01808 0.01883 0.01960 0.01987 0.01993 0.02006 0.02040 0.02074 0.02076 0.02112 0.02120 0.02151 0.02154 0.02224 0.02226 0.02529 0.03728 0.07212 0.07482 0.14460 0.15502 0.15978 0.15999 0.15999 0.16000 0.16000 0.16002 0.16052 0.16132 0.16311 0.16370 0.16721 0.20850 0.21972 0.22000 0.22530 0.22910 0.23675 0.24483 0.24822 0.24876 0.24966 0.25063 0.25185 0.26255 0.30617 0.31789 0.33337 0.33903 0.33989 0.34574 0.34634 0.34716 0.34796 0.34864 0.34912 0.34960 0.34979 0.36366 0.38393 0.38450 0.39256 0.39510 0.40082 0.40289 0.41884 0.42072 0.42943 0.43193 0.43921 0.44458 0.46188 0.47292 0.47462 0.48370 0.48592 0.48720 0.49027 0.50921 0.85007 RFO step: Lambda=-2.69317015D-07. 1 2 3 0.00144848 0.00000229 0.00000000 0.00000219 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.67024 1.86477 2.38551 2.70139 2.65295 1.93730 2.76715 2.72986 2.70065 2.72430 2.69941 2.74282 2.70138 2.73243 2.70351 2.63434 2.64506 2.06656 2.64223 2.06004 2.64776 2.06589 2.64375 2.07635 2.68868 2.06979 2.06951 2.68827 2.06927 2.06905 2.89196 2.08850 2.09045 2.07773 1.94825 2.22883 1.98017 2.01189 2.09242 2.12661 2.06382 2.08725 2.14202 2.05378 2.08237 2.08079 2.11954 2.06993 2.08903 2.12398 2.15786 2.02874 2.09438 2.13267 2.01362 2.13686 2.12216 2.09287 2.06807 2.11235 2.08262 2.08808 2.12758 2.08823 2.06737 2.11433 2.11414 2.05471 2.09155 2.09499 2.09660 2.09508 2.09220 2.09589 2.09558 2.09424 2.09336 2.08596 2.09835 2.09887 2.16365 2.14552 1.97401 1.94865 1.93107 1.89699 1.88616 1.90532 1.89484 -0.04981 3.10023 0.96654 -2.24658 -2.56854 0.50152 -0.15825 2.98076 -2.90034 0.23867 -0.03525 3.12442 3.07848 -0.04503 -0.03079 3.07743 3.13767 -0.03730 -3.09238 0.03491 0.02179 -3.13410 0.05508 -3.10975 -3.10368 0.01467 3.11680 -0.02809 -0.00704 3.13126 -3.13820 0.07748 0.03754 -3.02996 0.02505 -3.13372 3.13252 -0.02625 -3.14110 -0.00855 0.02423 -3.12641 -0.01204 3.13205 3.10557 -0.03353 0.00180 -3.13132 3.07463 -0.05849 0.00698 3.13941 -3.12052 0.01191 0.00400 3.13849 -3.12036 0.01413 -0.00367 3.13854 3.14118 0.00020 0.00117 -3.13876 3.14034 0.00042 -0.02025 3.12847 3.13052 -0.00395 0.00673 -3.13654 -3.13548 0.00444 -2.22836 1.95334 -0.12566 0.91577 -1.18570 3.01848 0.00004 -0.00001 -0.00002 -0.00005 0.00015 0.00002 -0.00014 0.00000 -0.00006 -0.00001 -0.00004 -0.00004 0.00004 -0.00004 0.00004 0.00006 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00006 0.00003 -0.00009 0.00000 -0.00004 0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00007 -0.00005 -0.00005 0.00003 0.00004 0.00002 0.00001 -0.00006 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00015 -0.00015 -0.00003 0.00015 0.00003 -0.00008 -0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00008 0.00006 0.00010 0.00003 0.00004 0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00012 0.00002 0.00003 0.00015 0.00004 0.00003 0.00006 0.00004 0.00005 0.00008 -0.00013 0.00051 -0.00025 -0.00037 0.00005 -0.00013 0.00008 -0.00007 -0.00002 0.00009 0.00005 0.00000 -0.00005 0.00004 0.00005 -0.00009 0.00020 -0.00007 -0.00013 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0.00013 0.00009 -0.00003 -0.00018 0.00031 0.00006 -0.00018 0.00001 -0.00006 -0.00002 -0.00005 -0.00002 0.00010 -0.00004 0.00014 0.00012 -0.00007 0.00001 -0.00004 -0.00005 -0.00006 0.00001 -0.00006 -0.00004 -0.00007 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00008 -0.00004 0.00000 -0.00010 0.00032 0.00028 0.00006 -0.00038 -0.00001 -0.00003 0.00003 0.00004 -0.00009 0.00005 0.00000 -0.00007 0.00008 0.00003 -0.00014 0.00011 0.00009 -0.00008 0.00001 0.00021 -0.00012 -0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00005 -0.00003 -0.00002 0.00007 0.00015 -0.00022 0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00005 -0.00002 0.00010 -0.00008 -0.00001 0.00013 -0.00012 0.00009 0.00014 -0.00023 -0.00027 -0.00027 0.00015 0.00018 0.00020 0.00003 -0.00320 -0.00274 -0.00042 -0.00014 -0.00066 -0.00039 -0.00020 -0.00060 -0.00003 -0.00044 0.00000 0.00034 -0.00031 0.00003 -0.00035 -0.00015 -0.00004 0.00016 0.00014 0.00014 -0.00017 -0.00017 0.00046 0.00051 0.00014 0.00019 -0.00032 -0.00025 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2.73231 2.70371 2.63455 2.64501 2.06661 2.64223 2.05999 2.64769 2.06594 2.64368 2.07632 2.68873 2.06980 2.06952 2.68838 2.06928 2.06907 2.89210 2.08850 2.09050 2.07772 1.94844 2.22962 1.97998 2.01114 2.09247 2.12645 2.06393 2.08722 2.14191 2.05391 2.08241 2.08072 2.11956 2.07000 2.08895 2.12399 2.15814 2.02858 2.09427 2.13284 2.01349 2.13682 2.12212 2.09276 2.06822 2.11232 2.08262 2.08812 2.12751 2.08822 2.06745 2.11429 2.11421 2.05468 2.09155 2.09506 2.09653 2.09511 2.09220 2.09585 2.09560 2.09438 2.09320 2.08600 2.09854 2.09864 2.16383 2.14585 1.97351 1.94839 1.93079 1.89731 1.88631 1.90547 1.89476 -0.05407 3.09644 0.96521 -2.24774 -2.57051 0.49973 -0.15863 2.98062 -2.90019 0.23907 -0.03540 3.12460 3.07795 -0.04524 -0.03112 3.07722 3.13772 -0.03713 -3.09219 0.03503 0.02160 -3.13436 0.05574 -3.10909 -3.10334 0.01501 3.11643 -0.02842 -0.00709 3.13125 -3.13773 0.07777 0.03788 -3.02981 0.02501 -3.13370 3.13262 -0.02609 -3.14132 -0.00927 0.02401 -3.12713 -0.01246 3.13117 3.10514 -0.03441 0.00140 -3.13126 3.07442 -0.05824 0.00702 3.13931 -3.12040 0.01189 0.00389 3.13847 -3.12052 0.01406 -0.00385 3.13850 3.14096 0.00013 0.00136 -3.13882 3.14098 0.00080 -0.02014 3.12848 3.13077 -0.00380 0.00683 -3.13617 -3.13552 0.00466 -2.23038 1.95150 -0.12745 0.91352 -1.18778 3.01646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000027 0.007083 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.919766e-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 R33 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 9 29 18 8 18 24 5 6 10 7 12 8 11 9 13 9 14 20 15 21 16 22 17 23 15 25 26 17 27 28 19 30 31 32 1.413 0.9868 1.2624 1.4295 1.4039 1.0252 1.4643 1.4446 1.4291 1.4416 1.4285 1.4514 1.4295 1.4459 1.4306 1.394 1.3997 1.0936 1.3982 1.0901 1.4011 1.0932 1.399 1.0988 1.4228 1.0953 1.0951 1.4226 1.095 1.0949 1.5304 1.1052 1.1062 1.0995 -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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 8 8 18 5 5 6 4 4 7 4 4 8 5 5 9 3 3 6 1 1 7 4 4 14 6 6 15 5 5 16 7 7 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 3 18 18 18 30 30 31 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 29 18 24 24 6 10 10 7 12 12 8 11 11 9 13 13 6 9 9 7 8 8 14 20 20 15 21 21 16 22 22 17 23 23 15 25 25 14 26 26 17 27 27 16 28 28 3 19 19 30 31 32 31 32 32 111.6263 127.7027 113.4554 115.2726 119.8871 121.846 118.2483 119.5907 122.7287 117.6728 119.3108 119.2204 121.4404 118.5984 119.6929 121.6948 123.6361 116.2382 119.9993 122.193 115.3721 122.4331 121.5908 119.9127 118.4916 121.029 119.3255 119.6382 121.9014 119.6468 118.4515 121.1423 121.1316 117.7259 119.837 120.0343 120.1266 120.039 119.874 120.0857 120.0681 119.9911 119.9408 119.517 120.2266 120.2563 123.9682 122.9291 113.1026 111.6495 110.642 108.6894 108.069 109.167 108.5661 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 29 29 18 18 24 24 8 8 24 24 6 6 10 10 5 5 10 10 5 5 6 6 4 4 12 12 4 4 7 7 4 4 11 11 4 4 8 8 5 5 13 13 5 5 9 9 3 3 6 6 4 4 20 20 6 6 21 21 5 5 22 22 7 7 23 23 10 10 25 25 12 12 27 27 2 2 2 3 3 1 1 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 9 9 8 8 8 8 18 18 18 18 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 7 8 6 9 6 9 2 19 2 19 7 12 7 12 8 11 8 11 14 20 14 20 9 13 9 13 16 22 16 22 3 9 3 9 15 21 15 21 1 8 1 8 17 23 17 23 1 7 1 7 15 25 15 25 14 26 14 26 17 27 17 27 16 28 16 28 11 26 11 26 13 28 13 28 30 31 32 30 31 -2.8537 177.6302 55.3789 -128.7195 -147.1664 28.7352 -9.0673 170.7851 -166.1774 13.675 -2.0197 179.0161 176.384 -2.5802 -1.764 176.3235 179.7753 -2.1372 -177.1806 2.0004 1.2483 -179.5707 3.1561 -178.1756 -177.8278 0.8405 178.5796 -1.6093 -0.4034 179.4077 -179.8055 4.4395 2.1509 -173.6041 1.435 -179.5491 179.4804 -1.5038 -179.9716 -0.4896 1.388 -179.13 -0.6899 179.4533 177.9359 -1.9209 0.1032 -179.4117 176.1633 -3.3515 0.3998 179.8748 -178.7924 0.6825 0.2294 179.8223 -178.7835 0.8095 -0.2103 179.825 179.9764 0.0117 0.0668 -179.8375 179.9284 0.024 -1.16 179.2479 179.3655 -0.2266 0.3853 -179.7104 -179.6499 0.2543 -127.6758 111.9183 -7.1999 52.47 -67.9359 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,14,16,15,17,10,12,11,13,18,4,5,6,7,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7s8;s4;s6;s5;s7;s10;s11s14;s12;s13s16;s2s3;s18;s10;s11;s12;s13;s3;s14;s15;s16;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.415682 0.000000 2.665707 2.308037 0.000000 4.202499 4.394470 3.807060 0.000000 3.728506 5.215343 4.301618 1.457740 0.000000 3.684307 3.158340 2.531217 1.418306 2.497352 0.000000 2.463497 5.053824 3.774372 2.482850 1.412784 2.879089 0.000000 2.340824 2.875626 1.437004 2.476630 2.866358 1.454242 2.481918 0.000000 1.382684 3.970200 2.418158 2.821078 2.453954 2.446029 1.445864 1.378755 0.000000 5.623016 5.196757 4.974973 1.421310 2.501463 2.444551 3.783077 3.772490 4.242170 0.000000 4.852462 2.943100 2.968677 2.447704 3.789185 1.421117 4.299739 2.512247 3.754145 2.794697 0.000000 4.895014 6.539081 5.723001 2.520755 1.422689 3.807872 2.432237 4.288495 3.749066 2.938701 4.968412 0.000000 2.902899 6.267153 4.916101 3.786283 2.455375 4.298629 1.419558 3.772824 2.500327 4.956523 5.719272 2.797967 0.000000 6.419329 5.062162 5.194810 2.440044 3.770217 2.819582 4.922589 4.273659 5.082536 1.380206 2.421203 4.318893 6.197199 0.000000 6.091605 4.042885 4.349086 2.819875 4.277534 2.437155 5.131017 3.774453 4.882942 2.418056 1.380643 5.172469 6.519466 1.413047 0.000000 5.114451 7.484767 6.503975 3.782822 2.440458 4.937781 2.801819 5.116681 4.247442 4.318942 6.203982 1.380384 2.417473 5.699106 6.518683 0.000000 4.281933 7.370255 6.165225 4.287485 2.829938 5.141729 2.429776 4.911282 3.758758 5.171797 6.526873 2.425750 1.379389 6.520342 7.107119 1.415364 0.000000 3.713428 1.213416 1.415901 4.581491 5.246239 3.244377 4.835126 2.508429 3.537348 5.580572 3.248033 6.646212 5.980293 5.570879 4.540165 7.490066 7.204629 0.000000 4.447756 2.402380 2.443565 6.030763 6.626253 4.673489 6.054672 3.801236 4.656675 7.042223 4.580929 8.037370 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13224 0.85950 0.94320 0.89169 1.16532 1.00256 1.30595 0.37023 0.22452 0.51951 1.13243 0.85923 0.97198 0.83935 1.29724 1.05289 1.06498 0.41551 0.29977 0.26286 1.15919 0.83107 0.82241 0.76842 0.95781 1.09683 1.04938 0.13494 0.36248 0.28982 1.17427 0.81373 0.74936 0.45551 0.91328 0.92268 0.79691 -0.16935 -0.07682 0.21051 1.17430 0.81370 0.75222 0.46309 0.92567 0.91656 0.78280 -0.08706 -0.12831 0.18865 1.17431 0.81373 0.75347 0.45192 0.92811 0.90654 0.79028 -0.28768 -0.13216 0.19360 1.17425 0.81379 0.74806 0.44068 0.90327 0.93363 0.81133 -0.11913 -0.38702 0.20753 1.17425 0.81390 0.74917 0.36110 0.82195 0.93081 0.85288 -0.04002 0.04135 0.21372 1.17432 0.81376 0.76403 0.34421 0.95215 0.77529 0.84386 0.30290 0.08664 0.22487 1.17432 0.81396 0.75003 0.53919 0.94460 0.91999 0.77340 0.18420 0.04267 0.24450 1.17434 0.81393 0.75541 0.52991 0.94767 0.92416 0.75961 0.18330 0.05811 0.22860 1.17433 0.81395 0.75212 0.53652 0.91855 0.95010 0.76428 0.04045 0.18638 0.23545 1.17430 0.81401 0.74768 0.52656 0.92997 0.91988 0.79377 0.10282 0.12816 0.26857 1.17436 0.81408 0.75256 0.52975 0.91780 0.94367 0.76613 -0.00456 0.14764 0.23948 1.17437 0.81409 0.75392 0.53237 0.92434 0.94046 0.76115 0.06552 0.07445 0.23804 1.17437 0.81408 0.75298 0.52791 0.94465 0.91455 0.76729 0.14802 -0.00847 0.23840 1.17437 0.81409 0.75286 0.53880 0.93262 0.92804 0.76492 0.07602 0.08279 0.22435 1.17453 0.81410 0.79625 0.23285 0.87671 0.80901 0.81098 0.09536 0.10299 0.09455 1.17415 0.81429 0.72538 0.71432 0.89473 0.92261 0.93839 0.18789 0.20811 0.23374 0.52223 0.25409 0.51619 0.21774 0.52002 0.24832 0.52464 0.29028 0.49080 0.18711 0.51964 0.24814 0.51928 0.24697 0.51838 0.24595 0.51885 0.24330 0.47955 0.15700 0.50854 0.24907 0.50762 0.24852 0.50468 0.23554 -1.8758 -2.5985 -2.3314 3.9631 -94.9241 -91.4074 -117.7964 -2.5794 -10.0983 3.1312 6.4519 9.9686 -16.4204 -2.5794 -10.0983 3.1312 -28.2106 -22.4704 2.4487 -16.8589 -30.3436 -17.1875 -5.5097 -13.1327 1.8414 -4.5959 -3670.9675 -2022.4991 -246.7760 -112.8012 -91.1146 32.0563 -37.0227 29.1191 -79.1771 -956.8770 -794.0668 -462.7969 -20.5468 10.6726 -35.1614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,14,16,15,17,10,12,11,13,18,4,5,6,7,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7s8;s4;s6;s5;s7;s10;s11s14;s12;s13s16;s2s3;s18;s10;s11;s12;s13;s3;s14;s15;s16;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.578141 0.000000 2.631511 2.354740 0.000000 4.268545 4.531064 3.834942 0.000000 3.795334 5.380285 4.311699 1.464312 0.000000 3.720131 3.257896 2.539443 1.444579 2.517758 0.000000 2.502896 5.234230 3.756515 2.511449 1.441640 2.896355 0.000000 2.372362 2.989579 1.429515 2.499272 2.885047 1.451438 2.489210 0.000000 1.413032 4.140780 2.397683 2.857706 2.482874 2.464409 1.445941 1.394034 0.000000 5.695063 5.301653 5.005092 1.429122 2.528825 2.466457 3.830069 3.793519 4.285727 0.000000 4.879957 2.993032 2.989404 2.479209 3.818176 1.429508 4.323380 2.512904 3.774560 2.819226 0.000000 4.957943 6.711237 5.736924 2.539008 1.428468 3.842266 2.455942 4.312037 3.774401 2.991210 5.017296 0.000000 2.950637 6.475663 4.907266 3.819104 2.483611 4.326915 1.430635 3.795340 2.512198 5.010511 5.753315 2.813866 0.000000 6.490044 5.131514 5.234111 2.469276 3.813852 2.847323 4.978761 4.298700 5.132703 1.399705 2.443564 4.390610 6.262510 0.000000 6.143488 4.087201 4.387443 2.856297 4.319579 2.461518 5.176341 3.793265 4.923771 2.442368 1.398207 5.239174 6.574440 1.422788 0.000000 5.187557 7.693517 6.527783 3.824555 2.473682 4.991117 2.839794 5.158964 4.285197 4.391555 6.270198 1.401137 2.437623 5.790486 6.604072 0.000000 4.349305 7.594939 6.179844 4.332691 2.868837 5.191278 2.464576 4.953202 3.792392 5.242552 6.585195 2.446266 1.399011 6.606546 7.185371 1.422572 0.000000 3.764889 1.262359 1.403880 4.646588 5.318850 3.275613 4.903015 2.543432 3.601416 5.632693 3.260722 6.725253 6.068685 5.610858 4.565896 7.593184 7.312010 0.000000 4.437949 2.456802 2.449261 6.105120 6.690364 4.719273 6.093172 3.832756 4.687537 7.115261 4.628750 8.106907 7.118260 7.041852 5.903935 8.878968 8.443090 1.530359 0.000000 6.349449 6.318001 5.976660 2.190210 2.763253 3.463545 4.193938 4.683723 4.943959 1.093574 3.912520 2.659607 5.152629 2.148357 3.425185 4.000213 5.086573 6.657139 8.147669 0.000000 4.980739 2.406607 2.645640 3.465657 4.694405 2.181359 4.955696 2.735847 4.118812 3.909302 1.090125 5.978540 6.365687 3.430500 2.156589 7.167505 7.337270 2.596668 3.796165 5.002556 0.000000 5.930127 7.131846 6.394968 2.775433 2.186454 4.208853 3.452792 4.970588 4.662963 2.663430 5.162937 1.093221 3.906807 4.003239 5.087859 2.148910 3.427533 7.287143 8.731293 1.969278 6.205036 0.000000 2.645003 6.743346 5.028713 4.716255 3.488248 4.983808 2.208926 4.163915 2.773800 5.991387 6.391769 3.912189 1.098755 7.181612 7.351286 3.421136 2.143550 6.187558 7.042712 6.210417 6.864052 5.004862 0.000000 2.245541 3.213562 1.025176 4.527489 4.772366 3.351476 3.959056 2.064254 2.531248 5.777417 3.902632 6.163931 4.902483 6.098445 5.291756 6.789692 6.251499 2.061734 2.503690 6.698502 3.539511 6.925617 4.819549 0.000000 7.571226 6.054793 6.306271 3.458480 4.693285 3.942586 5.951679 5.393970 6.202025 2.166448 3.434780 5.034024 7.171749 1.095287 2.188219 6.416882 7.375793 6.615255 8.024544 2.469644 4.333441 4.438762 8.135865 7.176418 0.000000 7.040214 4.428644 5.033189 3.951403 5.414470 3.451687 6.243256 4.674100 5.894215 3.433973 2.163259 6.310540 7.650494 2.187654 1.095135 7.684222 8.279480 4.992288 6.188141 4.325519 2.482815 6.097319 8.400119 5.934193 2.521515 0.000000 6.259894 8.701711 7.609369 4.704238 3.461012 5.964611 3.934786 6.228068 5.380068 5.035290 7.180288 2.167041 3.429244 6.417403 7.374425 1.095008 2.185793 8.654765 9.960404 4.435970 8.124115 2.469352 4.319387 7.883115 6.904563 8.429971 0.000000 5.000445 8.545511 7.073726 5.427533 3.963726 6.258111 3.456526 5.922733 4.677153 6.313807 7.661539 3.438137 2.167552 7.686584 8.279622 2.189093 1.094896 8.212753 9.262519 6.095727 8.386060 4.328043 2.461537 7.047938 8.431031 9.373483 2.520786 0.000000 0.986794 5.488950 3.616376 4.757512 3.992053 4.456232 2.565969 3.220723 1.999555 6.176417 5.713016 4.940887 2.492375 7.112519 6.911948 4.897804 3.848933 4.721758 5.345231 6.698313 5.903059 5.987382 1.878644 3.197366 8.169161 7.858148 5.917629 4.330299 0.000000 4.697357 3.224175 2.702109 6.382726 6.995224 4.973784 6.395020 4.116626 4.979039 7.368324 4.800548 8.422338 7.419191 7.242451 6.055121 9.200658 8.756176 2.193489 1.105188 8.415122 3.906439 9.044359 7.325766 2.538953 8.211518 6.280693 10.287267 9.572751 5.608208 0.000000 4.122662 3.131658 2.800276 6.524289 6.889534 5.230610 6.092652 4.119335 4.673685 7.662095 5.394779 8.274488 6.939536 7.756839 6.725816 8.893808 8.300117 2.181586 1.106220 8.642061 4.684180 8.999594 6.708345 2.567167 8.779732 7.115495 9.978940 9.025551 4.921628 1.789849 0.000000 5.444717 2.572345 3.368038 6.766253 7.466522 5.372967 6.977260 4.669390 5.614761 7.653538 5.071372 8.868843 8.043364 7.432498 6.219704 9.704058 9.337016 2.151561 1.099487 8.702599 4.155619 9.423008 8.007380 3.573430 8.346949 6.351374 10.769738 10.176766 6.342682 1.796727 1.790842 0.000000 0.5574527 0.3168778 0.2090790 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= 209 209 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8924 LenP2D= 29436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.36D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.333786343148 -821.307106378391 0.026679964757 -821.536962091549 -0.229855713158 -821.583641056079 -0.046678964530 -821.657952894075 -0.074311837996 -821.660970038099 -0.003017144024 -821.661561813809 -0.000591775710 -821.661725749150 -0.000163935341 -821.661733070850 -0.000007321700 -821.661672370014 0.000060700836 -821.661671848358 0.000000521655 -821.661672667311 -0.000000818953 -821.661672709263 -0.000000041952 -821.661672720936 -0.000000011672 -821.661672722860 -0.000000001924 -821.661672722932 -0.000000000072 -821.661672722939 -0.000000000007 -821.661672722966 -0.000000000027 -821.661672723 18 8.183758640821e+02 -4.600873981890e+03 1.617775254143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.37986800e-01 -1.02232171e+00 -9.17233225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000840977 -0.023962376 -0.003701992 -0.002599077 0.039507914 0.058126484 -0.008269385 -0.003519922 0.003403486 -0.013619582 0.002014943 0.003271213 -0.001215774 0.013539790 0.001765649 0.009910236 -0.010527372 -0.002821432 0.009866717 -0.005779969 -0.002020097 0.007862414 0.014568820 -0.000543838 -0.007346274 0.004498789 0.000371331 -0.010017097 -0.005345738 0.001159371 0.010990629 -0.009182140 -0.003684230 0.007740313 0.010990657 0.000220628 0.012157513 -0.002875134 -0.002300353 0.002528119 0.011990371 0.001238202 0.002738171 0.010059493 0.000025726 -0.012661861 -0.004347273 0.001281675 -0.012454656 -0.004425979 0.001335092 -0.003683173 -0.031203892 -0.056075533 0.016326368 -0.005507770 0.001711336 0.000280280 0.003053275 0.000064321 -0.001180274 0.000225308 -0.000520303 -0.002780044 -0.001272267 0.000289758 -0.004734552 -0.006214854 -0.000104524 0.003742815 0.000241846 0.002433246 -0.001932103 0.004289136 0.000752764 0.003433525 0.002366190 -0.000332832 -0.003499940 0.001338634 0.000699966 -0.002498012 -0.003559201 -0.000059301 0.006578713 0.002160769 -0.000703615 -0.001464730 0.000689050 -0.005609952 -0.002736228 -0.005054567 -0.000577307 -0.002304028 0.001243469 0.000905058 0.058126484 0.011526754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.671066203597 -821.671169197381 -0.000102993783 -821.671158888809 0.000010308571 -821.671170798442 -0.000011909633 -821.671134822527 0.000035975915 -821.671134492713 0.000000329815 -821.671135078937 -0.000000586225 -821.671135119636 -0.000000040699 -821.671135155759 -0.000000036123 -821.671135157207 -0.000000001447 -821.671135157267 -0.000000000060 -821.671135157264 0.000000000002 -821.671135157274 -0.000000000010 -821.671135157 13 8.176156112658e+02 -4.572563436724e+03 1.604027459488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809510 -18.733033 -14.033396 -10.003677 -9.975089 -9.952088 -9.933220 -9.928397 -9.923812 -9.921726 -9.919973 -9.918487 -9.915081 -9.914245 -9.904019 -9.903077 -9.901638 -9.901319 -9.898081 -0.986984 -0.946226 -0.856510 -0.805651 -0.773805 -0.737192 -0.708828 -0.695568 -0.673316 -0.660476 -0.653421 -0.581913 -0.580553 -0.571612 -0.533503 -0.527494 -0.517773 -0.489545 -0.475033 -0.456667 -0.439608 -0.425658 -0.414737 -0.408476 -0.403772 -0.394291 -0.386328 -0.381818 -0.378262 -0.373857 -0.357771 -0.343418 -0.339353 -0.335730 -0.328003 -0.327530 -0.321336 -0.316237 -0.301843 -0.292476 -0.269071 -0.261293 -0.245529 -0.224057 -0.206741 -0.201662 -0.178479 -0.074883 -0.068356 -0.030945 -0.022390 -0.005531 0.011306 0.035764 0.066620 0.084868 0.092002 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2.856977 2.844511 2.876354 2.886175 3.638104 3.061300 5.119583 5.101441 57.412036 57.405949 57.405701 57.407723 57.401573 57.399520 57.410854 57.386963 57.413585 57.403379 57.404255 57.401392 57.399973 57.388617 57.393247 57.376750 80.072637 105.845096 105.845168 8.176156112658D+02 PT2563.200S 2017-12-19T20:18:24.000+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 28 29 30 31 32 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.414719 -0.196244 -0.472368 0.209928 0.198377 0.407886 0.473620 0.080888 -0.282032 -0.386848 -0.375029 -0.372119 -0.405715 -0.280907 -0.278687 -0.273777 -0.288862 0.192670 -0.813606 0.223675 0.266071 0.231662 0.185086 0.322094 0.232218 0.233742 0.235677 0.237844 0.363456 0.242387 0.243857 0.259772 0.00000 -9.95209 -9.93322 -9.92840 -9.92381 -9.92173 -9.91997 -9.91849 -9.91508 -9.91425 -9.90402 -9.90308 -9.90164 -9.90132 -9.89808 -0.98698 -0.94623 -0.85651 -0.80565 -0.77381 -0.73719 -0.70883 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5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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0.193006 0.336446 0.228358 0.231254 0.232455 0.233693 0.368973 0.235367 0.240674 0.263568 0.00000 -8.72618010e-01 -1.05198724e+00 -1.00042339e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2180 -2.6739 -2.5428 4.3052 -97.2520 -90.3356 -118.6877 -3.2628 -11.1079 3.0080 4.8398 11.7562 -16.5960 -3.2628 -11.1079 3.0080 -44.3828 -24.6373 0.1816 -18.0612 -33.3372 -22.6513 -7.4102 -13.6301 -0.9618 -7.3589 -3821.0399 -2042.2708 -247.0158 -126.1417 -120.4093 25.8487 -41.3649 18.6136 -88.5732 -978.6803 -820.9872 -473.4500 -23.6629 7.4426 -37.8112 0 -821.6711352 4.852E-9 4.722E-5 3.5982536,8.7404303,-12.3386839,-2.4258454,-8.2584708,2.2363599 C01 [X(C16H13N1O2)] -0.872618 -1.0519872 -1.0004234 @ 0.000008623 -0.000022386 -0.000091687 -0.000027405 -0.000008498 -0.000016184 -0.000220650 0.000076513 -0.000085917 -0.000082999 -0.000006221 0.000023677 0.000033015 0.000044435 0.000015423 -0.000030099 -0.000088327 -0.000016084 0.000096752 0.000075041 -0.000033516 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AuxInfo=1/0/N:19,14,16,15,17,10,12,11,13,18,4,5,6,7,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7s8;s4;s6;s5;s7;s10;s11s14;s12;s13s16;s2s3;s18;s10;s11;s12;s13;s3;s14;s15;s16;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000233292 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,14,16,15,17,10,12,11,13,18,4,5,6,7,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7s8;s4;s6;s5;s7;s10;s11s14;s12;s13s16;s2s3;s18;s10;s11;s12;s13;s3;s14;s15;s16;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25164.inp" -scrdir="/scratch/" chk=000233292-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 000233292 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000050 0.102886 0.023348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.463049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.2492500281 216 508 216 66 66 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,14,16,15,17,10,12,11,13,18,4,5,6,7,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7s8;s4;s6;s5;s7;s10;s11s14;s12;s13s16;s2s3;s18;s10;s11;s12;s13;s3;s14;s15;s16;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.578141 0.000000 2.631511 2.354739 0.000000 4.268545 4.531063 3.834942 0.000000 3.795334 5.380284 4.311699 1.464312 0.000000 3.720131 3.257896 2.539443 1.444579 2.517758 0.000000 2.502896 5.234230 3.756516 2.511450 1.441641 2.896355 0.000000 2.372361 2.989579 1.429515 2.499272 2.885046 1.451438 2.489211 0.000000 1.413032 4.140780 2.397684 2.857706 2.482875 2.464409 1.445942 1.394034 0.000000 5.695062 5.301653 5.005091 1.429122 2.528824 2.466457 3.830069 3.793519 4.285727 0.000000 4.879956 2.993032 2.989403 2.479209 3.818175 1.429508 4.323380 2.512904 3.774560 2.819226 0.000000 4.957943 6.711237 5.736924 2.539008 1.428469 3.842266 2.455942 4.312037 3.774401 2.991210 5.017295 0.000000 2.950636 6.475662 4.907266 3.819104 2.483612 4.326915 1.430634 3.795340 2.512198 5.010511 5.753314 2.813866 0.000000 6.490044 5.131514 5.234111 2.469275 3.813851 2.847323 4.978761 4.298700 5.132703 1.399704 2.443564 4.390609 6.262510 0.000000 6.143488 4.087201 4.387443 2.856297 4.319579 2.461519 5.176341 3.793265 4.923772 2.442368 1.398207 5.239174 6.574440 1.422788 0.000000 5.187556 7.693516 6.527783 3.824555 2.473683 4.991116 2.839793 5.158964 4.285196 4.391555 6.270198 1.401137 2.437623 5.790485 6.604073 0.000000 4.349305 7.594939 6.179844 4.332692 2.868838 5.191279 2.464576 4.953203 3.792392 5.242553 6.585195 2.446267 1.399012 6.606546 7.185372 1.422572 0.000000 3.764888 1.262360 1.403879 4.646588 5.318849 3.275613 4.903016 2.543432 3.601415 5.632693 3.260722 6.725253 6.068684 5.610858 4.565897 7.593183 7.312010 0.000000 4.437949 2.456802 2.449261 6.105119 6.690364 4.719273 6.093172 3.832755 4.687537 7.115261 4.628749 8.106907 7.118259 7.041852 5.903935 8.878967 8.443090 1.530359 0.000000 6.349449 6.318001 5.976661 2.190210 2.763253 3.463546 4.193938 4.683724 4.943959 1.093575 3.912520 2.659607 5.152630 2.148357 3.425185 4.000214 5.086574 6.657139 8.147669 0.000000 4.980738 2.406606 2.645640 3.465657 4.694405 2.181359 4.955696 2.735846 4.118812 3.909302 1.090125 5.978540 6.365687 3.430501 2.156589 7.167504 7.337270 2.596668 3.796165 5.002556 0.000000 5.930127 7.131845 6.394968 2.775433 2.186454 4.208852 3.452792 4.970588 4.662963 2.663430 5.162937 1.093220 3.906808 4.003238 5.087859 2.148910 3.427533 7.287143 8.731293 1.969278 6.205036 0.000000 2.645003 6.743345 5.028713 4.716256 3.488248 4.983808 2.208926 4.163914 2.773800 5.991387 6.391768 3.912189 1.098754 7.181611 7.351287 3.421135 2.143551 6.187558 7.042712 6.210418 6.864051 5.004862 0.000000 2.245541 3.213562 1.025177 4.527489 4.772365 3.351477 3.959056 2.064254 2.531247 5.777417 3.902632 6.163931 4.902482 6.098445 5.291756 6.789692 6.251499 2.061734 2.503690 6.698503 3.539511 6.925617 4.819548 0.000000 7.571226 6.054792 6.306271 3.458480 4.693285 3.942586 5.951680 5.393970 6.202026 2.166448 3.434780 5.034024 7.171749 1.095288 2.188219 6.416882 7.375794 6.615255 8.024543 2.469644 4.333441 4.438762 8.135865 7.176418 0.000000 7.040214 4.428644 5.033189 3.951403 5.414470 3.451687 6.243256 4.674100 5.894215 3.433972 2.163260 6.310540 7.650494 2.187654 1.095135 7.684222 8.279481 4.992288 6.188142 4.325519 2.482816 6.097319 8.400119 5.934194 2.521514 0.000000 6.259894 8.701711 7.609370 4.704239 3.461013 5.964611 3.934785 6.228068 5.380068 5.035290 7.180287 2.167041 3.429245 6.417402 7.374425 1.095008 2.185794 8.654765 9.960404 4.435970 8.124114 2.469352 4.319387 7.883115 6.904563 8.429971 0.000000 5.000445 8.545512 7.073726 5.427534 3.963727 6.258112 3.456526 5.922733 4.677153 6.313808 7.661540 3.438138 2.167553 7.686584 8.279622 2.189094 1.094896 8.212753 9.262519 6.095728 8.386060 4.328044 2.461537 7.047938 8.431031 9.373483 2.520786 0.000000 0.986795 5.488950 3.616376 4.757512 3.992054 4.456233 2.565970 3.220723 1.999555 6.176417 5.713016 4.940887 2.492375 7.112519 6.911949 4.897803 3.848933 4.721758 5.345231 6.698314 5.903059 5.987382 1.878644 3.197365 8.169161 7.858149 5.917630 4.330299 0.000000 4.697357 3.224175 2.702109 6.382726 6.995223 4.973784 6.395021 4.116626 4.979039 7.368324 4.800548 8.422338 7.419191 7.242451 6.055121 9.200657 8.756176 2.193489 1.105187 8.415122 3.906439 9.044359 7.325765 2.538954 8.211518 6.280694 10.287267 9.572752 5.608208 0.000000 4.122662 3.131658 2.800276 6.524289 6.889534 5.230610 6.092653 4.119335 4.673685 7.662095 5.394779 8.274489 6.939536 7.756839 6.725816 8.893808 8.300118 2.181586 1.106220 8.642061 4.684179 8.999594 6.708345 2.567167 8.779732 7.115495 9.978940 9.025552 4.921628 1.789849 0.000000 5.444717 2.572345 3.368037 6.766253 7.466522 5.372967 6.977260 4.669389 5.614761 7.653538 5.071372 8.868843 8.043363 7.432498 6.219704 9.704057 9.337016 2.151561 1.099487 8.702599 4.155619 9.423008 8.007379 3.573430 8.346949 6.351375 10.769737 10.176766 6.342682 1.796726 1.790841 0.000000 C16H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,14,16,15,17,10,12,11,13,18,4,5,6,7,8,9,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s1s7s8;s4;s6;s5;s7;s10;s11s14;s12;s13s16;s2s3;s18;s10;s11;s12;s13;s3;s14;s15;s16;s17;s1;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5574527 0.3168778 0.2090790 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= 9870 NPrTT= 51159 LenC2= 8924 LenP2D= 29436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.36D-05 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.350508739455 -821.235273244015 0.115235495440 -821.517175381901 -0.281902137886 -821.618892155724 -0.101716773823 -821.665966481224 -0.047074325500 -821.670426138182 -0.004459656957 -821.671024450616 -0.000598312435 -821.671169966310 -0.000145515693 -821.671182989935 -0.000013023625 -821.671183782460 -0.000000792525 -821.671150280116 0.000033502345 -821.671150301993 -0.000000021877 -821.671150477716 -0.000000175723 -821.671150586441 -0.000000108725 -821.671150603915 -0.000000017475 -821.671150604988 -0.000000001073 -821.671150605025 -0.000000000037 -821.671150605032 -0.000000000006 -821.671150605058 -0.000000000026 -821.671150605 19 8.176154689333e+02 -4.572563166193e+03 1.604027296627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753378. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 8.65D+02 1.74D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 1.80D+02 2.02D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 1.04D+00 7.32D-02. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 5.31D-04 1.67D-03. 76 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 7.83D-08 2.33D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 8.25D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 5.65D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.327 25.739 238.956 -9.452 5.042 86.062 573.582 86.303 530.364 -23.309 27.567 150.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2417.500S 2017-12-19T20:28:44.000+01:00 -18.80951 -18.73303 -14.03339 -10.00367 -9.97510 -9.95210 -9.93322 -9.92840 -9.92381 -9.92173 -9.91998 -9.91849 -9.91508 -9.91424 -9.90403 -9.90308 -9.90164 -9.90133 -9.89809 -0.98699 -0.94622 -0.85651 -0.80565 -0.77381 -0.73719 -0.70883 -0.69557 -0.67332 -0.66048 -0.65342 -0.58191 -0.58055 -0.57162 -0.53350 -0.52750 -0.51778 -0.48955 -0.47503 -0.45667 -0.43961 -0.42566 -0.41474 -0.40848 -0.40377 -0.39429 -0.38633 -0.38182 -0.37827 -0.37386 -0.35777 -0.34342 -0.33935 -0.33573 -0.32800 -0.32753 -0.32134 -0.31624 -0.30185 -0.29248 -0.26907 -0.26130 -0.24553 -0.22405 -0.20674 -0.20166 -0.17848 -0.07488 -0.06836 -0.03095 -0.02239 -0.00553 0.01130 0.03576 0.06662 0.08487 0.09200 0.09961 0.10509 0.10897 0.12201 0.13391 0.13607 0.14327 0.15074 0.15445 0.15765 0.16197 0.17895 0.18731 0.19095 0.20246 0.21302 0.21785 0.22144 0.22965 0.23782 0.23901 0.24979 0.25098 0.26015 0.26455 0.26993 0.27122 0.28337 0.28457 0.29473 0.29584 0.31426 0.31980 0.32649 0.32779 0.33614 0.34460 0.35371 0.35993 0.36343 0.36888 0.36911 0.37303 0.37908 0.38106 0.38769 0.40176 0.40307 0.41189 0.41494 0.41843 0.42638 0.43384 0.44175 0.44895 0.45894 0.46692 0.47613 0.48173 0.49149 0.50524 0.51662 0.53192 0.54043 0.55278 0.56112 0.57782 0.59525 0.61067 0.61619 0.61677 0.62415 0.62886 0.64459 0.65366 0.66788 0.67240 0.69177 0.72550 0.75919 0.77797 0.78879 0.79841 0.81695 0.83170 0.83645 0.85318 0.86189 0.89347 0.91865 0.92286 0.94996 0.95437 0.96326 0.98403 0.99353 0.99914 1.01493 1.02702 1.03473 1.05615 1.07935 1.09887 1.11888 1.14200 1.15871 1.17913 1.19191 1.19978 1.23037 1.24920 1.26008 1.27290 1.28424 1.32111 1.40469 1.45418 1.48923 1.51770 1.68711 1.73266 22.24368 22.41898 22.45917 22.48738 22.56118 22.59085 22.60417 22.61159 22.62769 22.67174 22.68680 22.71050 22.75629 22.77399 22.78270 22.81288 31.50798 41.50752 41.56361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.433279 -0.232799 -0.458887 0.238791 0.200056 0.383874 0.510780 0.108439 -0.340020 -0.391735 -0.373716 -0.379685 -0.421807 -0.267279 -0.273297 -0.266226 -0.280501 0.180831 -0.795764 0.226143 0.268377 0.233889 0.193022 0.336435 0.228379 0.231273 0.232438 0.233705 0.368977 0.235360 0.240665 0.263560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C C C C C C C C -0.064302 -0.232799 -0.122452 0.238791 0.200056 0.383874 0.510780 0.108439 -0.340020 -0.165592 -0.105339 -0.145796 -0.228784 -0.038900 -0.042025 -0.033788 -0.046796 0.180831 -0.056179 0.00000 -8.95081612e-01 -1.10772820e+00 -9.17005732e-01 2.83326674e+02 2.57385341e+01 2.38956210e+02 -9.45173642e+00 5.04186508e+00 8.60615719e+01 -49.8051 -11.1895 -0.0006 -0.0002 0.0005 4.0149 7.4098 43.0414 50.5037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.7979 42.9160 50.4601 68.7016 91.3708 96.9755 134.8374 195.7616 206.2007 236.9014 268.4794 282.2755 291.4550 339.6284 365.0454 408.1009 425.4495 436.9701 447.8676 477.3995 542.5799 553.6794 568.1087 578.2472 613.1902 624.1968 633.2614 661.1036 682.8597 709.2171 728.2953 762.5965 772.5359 786.7710 807.5809 830.8510 859.1182 926.6295 947.4908 953.7041 961.5114 965.5606 983.5426 987.5187 990.8869 1027.9052 1030.2530 1046.5602 1061.2747 1101.4620 1117.1843 1155.9816 1179.1968 1187.3280 1211.0337 1236.4213 1255.9647 1292.8729 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