Gaussian 09 GINC-KIMIK2034 CBGUSER 000049390 EM64L-G09RevD.01 17-May-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 283.16120959999984 0 1 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24434.inp" -scrdir="/scratch/" chk=000049390.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 000049390 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 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 1 2 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 21 21 21 6 31 20 14 20 8 10 22 23 9 12 11 13 11 15 16 14 24 17 25 17 18 26 19 27 28 19 29 30 21 1.3589 1.3576 1.3575 1.422 0.9728 1.2312 1.3958 1.4017 1.5144 1.5142 1.0938 1.0939 1.4131 1.384 1.4471 1.3848 1.4131 1.3838 1.3849 1.396 1.0848 1.3983 1.0849 1.4056 1.3961 1.0843 1.3982 1.0848 1.0878 1.4055 1.0868 1.087 1.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 14 8 8 8 10 10 22 7 7 9 8 8 11 7 7 11 9 9 10 8 8 14 9 9 17 6 6 12 10 10 18 11 11 19 13 13 14 15 15 19 16 16 18 5 5 6 1 1 1 2 2 3 4 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 31 14 20 20 10 22 23 22 23 23 9 12 12 11 13 13 11 15 15 10 16 16 14 24 24 17 25 25 12 17 17 18 26 26 19 27 27 14 28 28 19 29 29 18 30 30 6 21 21 2 3 20 3 20 20 100.0479 123.0926 113.8083 123.099 101.7656 110.7376 110.7494 110.7493 110.7508 111.6845 110.4875 128.0148 121.4977 108.626 120.5256 130.8484 110.4905 128.0142 121.4953 108.6304 130.84 120.5296 117.9569 119.4372 122.592 118.2676 121.6265 120.1058 119.6482 119.5392 120.8125 117.9608 121.3197 120.7195 118.2586 121.6423 120.0991 120.9397 118.4764 120.5832 120.8095 119.7016 119.4889 120.9462 119.6118 119.4419 125.2783 118.559 116.1627 106.4249 106.4389 111.7461 107.2228 112.3387 112.2743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 4 4 20 20 4 4 14 14 10 10 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 7 7 15 15 7 7 11 11 9 9 10 10 8 8 24 24 9 9 25 25 6 6 12 12 10 10 26 26 11 11 27 27 15 15 29 29 5 5 5 6 6 6 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 6 6 14 14 14 14 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 14 20 12 17 12 17 5 21 5 21 9 12 9 12 9 12 11 15 11 15 11 15 11 13 11 13 14 24 14 24 10 16 10 16 17 25 17 25 9 16 9 16 18 26 18 26 19 27 19 27 6 17 6 17 14 28 14 28 13 28 13 28 19 29 19 29 18 30 18 30 16 30 16 30 1 2 3 1 2 3 97.9431 -82.0589 150.0721 -30.0007 -29.9258 150.0014 149.9117 -29.9905 -30.0903 150.0075 0.0052 179.9783 -117.7577 62.2154 117.7749 -62.252 -0.0078 -179.9666 117.7466 -62.2122 -117.7765 62.2647 -0.0009 179.965 -179.9761 -0.0101 -179.9605 1.3614 0.0099 -178.6681 -0.0042 179.967 -179.9654 0.0057 -0.0086 -179.9131 179.9488 0.0442 0.0077 -179.9669 179.9697 -0.005 179.9654 -0.0358 0.0106 -179.9906 -179.9683 0.0195 0.0 179.9878 179.935 0.0088 -1.4315 178.6423 0.0272 -179.6808 179.9333 0.2253 -179.9542 -0.2523 -0.0278 179.674 -0.0115 179.9953 179.9897 -0.0035 -0.0009 -179.9976 -179.9889 0.0144 0.0068 -179.9965 -179.9999 -0.0032 -179.9184 60.5416 -60.405 -0.0093 -119.5493 119.5041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 56416 LenC2= 8964 LenP2D= 29323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.97D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00497 0.00897 0.01187 0.01377 0.01549 0.01587 0.01768 0.01857 0.01970 0.02015 0.02057 0.02059 0.02089 0.02096 0.02098 0.02203 0.02205 0.02219 0.02230 0.02247 0.02277 0.02524 0.03901 0.04898 0.06845 0.08490 0.09296 0.10649 0.11228 0.15451 0.15925 0.15997 0.16000 0.16000 0.16006 0.16019 0.18010 0.21771 0.21992 0.22597 0.22797 0.23486 0.23819 0.24043 0.24538 0.24571 0.24856 0.24989 0.26349 0.27344 0.28621 0.29973 0.30257 0.31703 0.32822 0.34371 0.34523 0.35162 0.35177 0.35337 0.35414 0.35419 0.35466 0.35497 0.37278 0.37838 0.40521 0.42529 0.42599 0.42787 0.43547 0.43705 0.44961 0.45582 0.45792 0.46723 0.47142 0.47423 0.47492 0.47973 0.49743 0.50453 0.52913 0.58234 0.64202 0.91009 RFO step: Lambda=-6.87075410D-07. 1 2 3 0.00120486 0.00000114 0.00000000 0.00000089 0.00000050 0.00000050 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 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 2.65549 2.63879 2.70138 2.74071 1.88966 2.37720 2.72156 2.62205 2.87980 2.88157 2.09289 2.09301 2.69943 2.64783 2.78387 2.66808 2.70145 2.65617 2.67021 2.69252 2.06157 2.66344 2.06955 2.68613 2.67942 2.07119 2.67176 2.07088 2.06364 2.67947 2.07054 2.07056 2.95465 1.84185 2.01557 2.02307 2.22875 1.79525 1.95358 1.94835 1.95580 1.95472 1.85863 1.91892 2.24257 2.12169 1.89741 2.09065 2.29511 1.92053 2.26024 2.10242 1.89266 2.28577 2.10476 2.05965 2.11971 2.10359 2.08529 2.11312 2.08475 2.10779 2.06323 2.11192 2.07570 2.10985 2.09763 2.07222 2.11220 2.09877 2.09715 2.10463 2.08126 2.10536 2.09071 2.08711 2.10591 2.09096 2.08632 2.18502 2.09582 2.00119 1.86842 1.87736 1.98980 1.85426 1.91465 1.95260 1.64234 -1.67439 -2.97326 0.14438 0.36773 -2.79782 -2.97704 0.21644 -0.03558 -3.12528 -0.00437 3.14010 -2.10710 1.03737 2.09447 -1.04425 0.00381 -3.13873 2.10502 -1.03752 -2.09063 1.05001 0.00342 -3.13357 -3.14082 0.00538 3.13548 0.01717 -0.00294 -3.12125 -0.00090 3.14051 3.13535 -0.00642 -0.00157 3.13062 -3.13733 -0.00515 -0.00197 3.13978 3.14047 -0.00096 -3.13981 0.00078 0.00075 3.14134 -3.14090 0.00123 0.00049 -3.14056 3.11376 -0.00321 -0.05089 3.11533 -0.00447 3.11867 -3.13681 -0.01367 -3.11061 0.04919 0.00697 -3.11641 -0.00010 3.14079 -3.14069 0.00020 0.00016 -3.14110 3.14122 -0.00005 -0.00036 3.14090 -3.14125 0.00001 1.95875 -0.13617 -2.18935 -1.23184 2.95642 0.90324 0.00031 -0.00004 -0.00002 -0.00002 0.00000 0.00006 -0.00010 -0.00012 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00009 0.00004 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00013 0.00003 0.00023 0.00005 -0.00028 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00025 0.00020 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00003 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00048 -0.00027 0.00031 -0.00005 -0.00003 -0.00013 0.00000 -0.00004 0.00002 0.00005 0.00000 -0.00001 0.00002 0.00006 0.00002 0.00003 -0.00003 0.00002 0.00004 -0.00010 0.00002 0.00001 0.00000 0.00009 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00029 0.00023 0.00035 -0.00012 -0.00041 0.00001 -0.00007 0.00004 -0.00004 -0.00003 0.00008 -0.00002 0.00006 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00009 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0.00003 0.00011 -0.00026 0.00001 -0.00011 -0.00010 0.00001 -0.00001 -0.00003 -0.00013 -0.00011 -0.00003 -0.00004 -0.00009 -0.00009 -0.00011 0.00003 -0.00013 -0.00003 -0.00019 -0.00012 -0.00003 -0.00011 -0.00003 0.00000 -0.00004 -0.00003 -0.00003 -0.00029 -0.00014 0.00013 0.00014 -0.00040 -0.00004 0.00010 0.00001 0.00001 0.00005 -0.00012 0.00006 0.00004 -0.00010 -0.00005 0.00008 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00040 0.00019 0.00021 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00015 0.00008 0.00007 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00010 -0.00014 -0.00022 -0.00007 0.00012 0.00027 0.00001 -0.00011 0.00183 0.00110 0.00053 0.00041 0.00128 0.00116 -0.00095 -0.00032 -0.00171 -0.00108 -0.00003 -0.00012 -0.00007 -0.00016 0.00001 -0.00008 0.00005 0.00011 0.00015 0.00022 0.00003 0.00010 0.00000 -0.00011 0.00008 -0.00002 0.00005 0.00006 -0.00005 -0.00004 0.00003 -0.00001 0.00016 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2.66332 2.06952 2.68603 2.67934 2.07117 2.67167 2.07086 2.06365 2.67944 2.07052 2.07054 2.95408 1.84193 2.01606 2.02308 2.22794 1.79521 1.95362 1.94841 1.95577 1.95474 1.85858 1.91896 2.24267 2.12155 1.89738 2.09074 2.29505 1.92055 2.26018 2.10246 1.89266 2.28576 2.10476 2.05969 2.11950 2.10376 2.08524 2.11307 2.08484 2.10728 2.06363 2.11202 2.07566 2.10988 2.09765 2.07219 2.11218 2.09881 2.09710 2.10464 2.08130 2.10537 2.09068 2.08714 2.10594 2.09092 2.08633 2.18503 2.09567 2.00130 1.86838 1.87695 1.98972 1.85447 1.91478 1.95279 1.64566 -1.67286 -2.97498 0.14219 0.36791 -2.79810 -2.97688 0.21721 -0.03728 -3.12638 -0.00440 3.13985 -2.10709 1.03716 2.09447 -1.04446 0.00383 -3.13864 2.10504 -1.03743 -2.09068 1.05004 0.00345 -3.13372 -3.14058 0.00543 3.13550 0.01672 -0.00315 -3.12194 -0.00093 3.14043 3.13554 -0.00628 -0.00151 3.13082 -3.13751 -0.00519 -0.00196 3.13984 3.14042 -0.00097 -3.13990 0.00071 0.00074 3.14135 -3.14082 0.00130 0.00051 -3.14055 3.11355 -0.00293 -0.05063 3.11607 -0.00447 3.11852 -3.13694 -0.01395 -3.11030 0.04965 0.00680 -3.11644 -0.00008 3.14080 -3.14070 0.00018 0.00015 -3.14113 3.14121 -0.00006 -0.00037 3.14091 -3.14125 0.00003 1.95884 -0.13608 -2.18972 -1.23232 2.95594 0.90231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000050 0.005974 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.725840e-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 1 2 3 4 4 5 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 21 21 21 6 31 20 14 20 8 10 22 23 9 12 11 13 11 15 16 14 24 17 25 17 18 26 19 27 28 19 29 30 21 1.4052 1.3964 1.4295 1.4503 1.0 1.258 1.4402 1.3875 1.5239 1.5249 1.1075 1.1076 1.4285 1.4012 1.4732 1.4119 1.4295 1.4056 1.413 1.4248 1.0909 1.4094 1.0952 1.4214 1.4179 1.096 1.4138 1.0959 1.092 1.4179 1.0957 1.0957 1.5635 -DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 4 4 14 8 8 8 10 10 22 7 7 9 8 8 11 7 7 11 9 9 10 8 8 14 9 9 17 6 6 12 10 10 18 11 11 19 13 13 14 15 15 19 16 16 18 5 5 6 1 1 1 2 2 3 4 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 31 14 20 20 10 22 23 22 23 23 9 12 12 11 13 13 11 15 15 10 16 16 14 24 24 17 25 25 12 17 17 18 26 26 19 27 27 14 28 28 19 29 29 18 30 30 6 21 21 2 3 20 3 20 20 105.5301 115.4839 115.9131 127.6981 102.8602 111.9319 111.6322 112.0589 111.9972 106.4917 109.9462 128.49 121.5636 108.7137 119.7854 131.5002 110.038 129.502 120.46 108.4412 130.9647 120.5941 118.0095 121.4502 120.5267 119.478 121.0726 119.4472 120.7672 118.2143 121.0039 118.9286 120.8857 120.1856 118.7293 121.0199 120.2508 120.158 120.5865 119.2472 120.6282 119.789 119.5829 120.6598 119.8031 119.5372 125.1924 120.0814 114.6599 107.0524 107.5647 114.0073 106.2412 109.7013 111.8755 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 31 31 4 4 20 20 4 4 14 14 10 10 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 7 7 15 15 7 7 11 11 9 9 10 10 8 8 24 24 9 9 25 25 6 6 12 12 10 10 26 26 11 11 27 27 15 15 29 29 5 5 5 6 6 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 6 6 14 14 14 14 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 14 20 12 17 12 17 5 21 5 21 9 12 9 12 9 12 11 15 11 15 11 15 11 13 11 13 14 24 14 24 10 16 10 16 17 25 17 25 9 16 9 16 18 26 18 26 19 27 19 27 6 17 6 17 14 28 14 28 13 28 13 28 19 29 19 29 18 30 18 30 16 30 16 30 1 2 3 1 2 94.0991 -95.9357 -170.3551 8.2724 21.0693 -160.3031 -170.5721 12.4009 -2.0383 -179.0653 -0.2504 179.9144 -120.7279 59.4368 120.0044 -59.8309 0.2185 -179.8358 120.6087 -59.4455 -119.7845 60.1612 0.1957 -179.5403 -179.9556 0.3084 179.6497 0.9836 -0.1686 -178.8347 -0.0516 179.9382 179.6426 -0.3677 -0.0898 179.3711 -179.756 -0.2951 -0.1128 179.8962 179.9358 -0.0552 -179.8978 0.0444 0.043 179.9853 -179.9603 0.0706 0.0283 -179.9407 178.4054 -0.1837 -2.9157 178.4953 -0.2561 178.6867 -179.7258 -0.7831 -178.2247 2.8184 0.3994 -178.5574 -0.0057 179.9539 -179.9483 0.0113 0.0091 -179.972 179.9784 -0.0027 -0.0207 179.9604 -179.9804 0.0008 112.2284 -7.8019 -125.4403 -70.5793 169.3904 -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 0 283.16120959999984 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.175469 0.000000 2.175586 2.185622 0.000000 2.224280 3.865303 3.477198 0.000000 3.501652 2.871495 2.869314 3.490529 0.000000 2.631295 3.421606 3.420433 1.421961 2.339588 0.000000 7.124033 6.681082 7.718004 6.236528 5.145143 5.015251 0.000000 5.961786 5.877657 6.656214 4.821368 4.226287 3.662443 1.514433 0.000000 6.630752 6.922573 7.441463 5.079562 5.158083 4.172490 2.405907 1.413096 0.000000 8.278555 8.065273 8.963520 7.096220 6.391888 6.000043 1.514250 2.349825 2.323218 0.000000 8.017710 8.167337 8.807320 6.518991 6.384828 5.596344 2.405797 2.323154 1.447067 1.413095 0.000000 4.628388 4.539275 5.287542 3.686678 2.993709 2.413469 2.605854 1.383964 2.440437 3.711841 3.641520 0.000000 6.179482 6.880942 7.073137 4.310530 5.140755 3.706387 3.718065 2.429470 1.384789 3.682308 2.575454 2.839562 0.000000 3.927104 4.455820 4.732601 2.477437 2.934122 1.395826 3.835866 2.382336 2.776838 4.671952 4.202045 1.395968 2.439665 0.000000 9.607096 9.280677 10.265455 8.475350 7.639360 7.372018 2.605507 3.711664 3.641366 1.383769 2.440239 5.048045 4.950839 6.053552 0.000000 9.161662 9.468135 10.000303 7.495005 7.636428 6.712602 3.718104 3.682372 2.575505 2.429650 1.384941 4.951102 3.258483 5.324438 2.839573 0.000000 4.869671 5.751979 5.771898 2.932686 4.152960 2.420438 4.265104 2.764802 2.388943 4.659941 3.791060 2.436084 1.398322 1.405576 6.013399 4.633269 0.000000 10.579454 10.443902 11.305564 9.243246 8.710356 8.247202 3.835653 4.671869 4.201952 2.382297 2.776719 6.053662 5.324263 6.873414 1.396061 2.439601 6.567543 0.000000 10.381837 10.526656 11.187120 8.813825 8.708807 7.963324 4.264914 4.659833 3.790949 2.764793 2.388866 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13099 0.86122 1.03207 0.89576 1.41058 1.27278 1.25234 0.48274 0.39263 0.38914 1.13099 0.86125 1.03147 0.90057 1.41095 1.17570 1.34524 0.48612 0.33435 0.44865 1.13098 0.86126 1.03052 0.89987 1.23138 1.40634 1.29640 0.37257 0.49229 0.40995 1.13255 0.85910 0.97222 0.94077 1.23695 1.01825 1.12837 0.40851 0.27158 0.35084 1.13251 0.85913 0.97896 0.85533 1.25843 1.11375 1.00979 0.38198 0.29006 0.26591 1.15921 0.83094 0.82862 0.72599 0.96158 0.91661 1.16879 0.13322 0.16668 0.36294 1.17416 0.81412 0.72286 0.66921 0.86793 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AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252866 0.000000 2.287047 2.260525 0.000000 2.819802 4.078151 2.704821 0.000000 3.396975 2.679335 3.471909 3.598160 0.000000 3.086778 3.661426 2.904271 1.450322 2.349379 0.000000 7.937842 7.718329 7.623433 6.321133 5.121255 5.120232 0.000000 6.676439 6.740967 6.410946 4.858046 4.250537 3.751279 1.523926 0.000000 7.212360 7.648165 7.025937 5.026683 5.314640 4.257658 2.418292 1.428475 0.000000 9.036413 9.052071 8.765013 7.140965 6.478612 6.121416 1.524859 2.383687 2.355030 0.000000 8.657087 9.003807 8.452842 6.496061 6.560194 5.709290 2.421285 2.358195 1.473163 1.429545 0.000000 5.356346 5.344581 5.073633 3.764905 2.917862 2.490716 2.635060 1.401172 2.469659 3.762430 3.693870 0.000000 6.571371 7.373111 6.475556 4.147053 5.356971 3.753078 3.753013 2.457175 1.411885 3.743012 2.630600 2.863450 0.000000 4.450285 4.945988 4.273387 2.444371 2.995516 1.440185 3.888305 2.422501 2.818320 4.744655 4.270216 1.424822 2.453559 0.000000 10.413372 10.351475 10.128374 8.545341 7.747326 7.518027 2.650963 3.770084 3.689117 1.405584 2.460993 5.124562 5.026419 6.149044 0.000000 9.752571 10.272466 9.588408 7.450410 7.889214 6.844381 3.761880 3.744780 2.626062 2.469080 1.413017 5.030202 3.335096 5.414830 2.861250 0.000000 5.200027 6.108576 5.134012 2.743025 4.362088 2.455660 4.323638 2.815081 2.436880 4.739947 3.863490 2.477306 1.409430 1.421436 6.110668 4.723334 0.000000 11.337623 11.469944 11.090866 9.286806 8.897184 8.407553 3.900875 4.751339 4.268679 2.431902 2.816148 6.150536 5.417633 6.985908 1.417890 2.460478 6.679587 0.000000 11.040941 11.433051 10.848836 8.805654 8.957206 8.115908 4.328860 4.740209 3.858324 2.820193 2.432300 6.110439 4.725709 6.676569 2.463615 1.413833 6.095312 1.417915 0.000000 2.491407 2.422108 2.480662 2.405722 1.257958 1.387527 5.586707 4.439444 5.246461 6.801806 6.629437 3.049782 4.970039 2.538362 8.152142 7.868669 3.758875 9.184433 9.059520 0.000000 1.405225 1.396390 1.429509 2.692331 2.449246 2.486001 7.131840 5.963630 6.683025 8.337964 8.103105 4.576975 6.231033 3.883978 9.696014 9.294657 4.899604 10.708936 10.529495 1.563536 0.000000 8.225826 7.748566 7.635159 6.651282 5.259497 5.414607 1.107508 2.193102 3.185655 2.195507 3.188879 3.001083 4.450496 4.315710 3.022351 4.459607 4.901372 4.331135 4.907041 5.777491 7.264772 0.000000 7.988222 7.679549 7.898356 6.709697 5.013998 5.420316 1.107572 2.189409 3.178034 2.194788 3.182943 2.998652 4.438892 4.308813 3.025393 4.453423 4.889279 4.331352 4.903441 5.674645 7.226756 1.774745 0.000000 5.228351 4.790777 4.882985 4.156222 2.251861 2.732505 2.930636 2.179111 3.464206 4.312038 4.535591 1.090934 3.954199 2.190736 5.572319 5.922896 3.465075 6.743868 6.888941 2.771222 4.285062 3.049557 3.040186 0.000000 7.274239 8.273416 7.235967 4.754128 6.379002 4.623083 4.606206 3.458477 2.188354 4.286782 2.957902 3.958536 1.095158 3.442402 5.416741 3.180359 2.168766 5.529872 4.587366 5.903499 7.063174 5.325153 5.309615 5.049206 0.000000 10.866025 10.597976 10.544668 9.176804 7.978698 8.043639 2.947636 4.323506 4.535448 2.181414 3.460195 5.573353 5.923017 6.745953 1.096028 3.957246 6.893886 2.185051 3.455646 8.525828 10.072450 3.067701 3.074887 5.827025 6.410391 0.000000 9.719390 10.457764 9.608231 7.295850 8.217171 6.896598 4.609789 4.281468 2.948646 3.467900 2.189407 5.416090 3.175384 5.520290 3.957102 1.095865 4.576853 3.453053 2.181959 8.038154 9.376855 5.327302 5.319305 6.405508 2.668234 5.053081 0.000000 4.920218 6.172261 4.970525 2.333752 4.839854 2.655314 5.414822 3.906724 3.432162 5.773548 4.790173 3.457758 2.178390 2.174814 7.121079 5.475777 1.092034 7.592058 6.881223 4.002740 4.850715 5.980640 5.960799 4.355616 2.503571 7.942645 5.142591 0.000000 12.399696 12.474622 12.142279 10.377529 9.879684 9.478590 4.817139 5.790106 5.362848 3.426093 3.911776 7.182203 6.507616 8.063428 2.180499 3.447624 7.775244 1.095685 2.178294 10.219766 11.752893 5.144623 5.146140 7.716511 6.581472 2.513322 4.350443 8.683708 0.000000 11.918872 12.415150 11.750940 9.610254 9.975151 9.019783 5.423546 5.774270 4.783802 3.915792 3.428184 7.121928 5.475607 7.587814 3.450845 2.177007 6.877750 2.177806 1.095693 10.021678 11.463938 5.987189 5.983018 7.939464 5.148989 4.352967 2.510499 7.568286 2.498999 0.000000 3.314245 4.282638 2.462899 0.999967 4.039697 1.969765 6.596078 5.165889 5.329412 7.406434 6.768450 4.103430 4.468000 2.874433 8.794894 7.703351 3.141761 9.528491 9.046648 2.852615 2.955628 6.789656 7.097717 4.465218 5.041516 9.419901 7.541614 2.746841 10.611534 9.840564 0.000000 1.0747622 0.1181039 0.1091023 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= 220 220 220 220 220 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 56416 LenC2= 8858 LenP2D= 28871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 217 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1080.57351821644 -1080.36437191354 0.209146302892 -1080.79513764805 -0.430765734509 -1080.76466186281 0.030475785243 -1080.93080697670 -0.166145113890 -1080.98162649160 -0.050819514904 -1080.98256199839 -0.000935506789 -1080.98340044231 -0.000838443922 -1080.98347673061 -0.000076288294 -1080.98348298416 -0.000006253547 -1080.98345616829 0.000026815870 -1080.98345607533 0.000000092954 -1080.98345649058 -0.000000415250 -1080.98345662294 -0.000000132362 -1080.98345670916 -0.000000086212 -1080.98345671274 -0.000000003581 -1080.98345671275 -0.000000000017 -1080.98345671281 -0.000000000056 -1080.98345671 18 1.077637137663e+03 -5.743841188527e+03 1.981189450834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53230809e+00 8.89838262e-01 1.05022495e-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 9 9 9 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 0.026042790 0.012201222 -0.041644625 -0.002560570 -0.041930145 -0.014717485 0.031061733 0.001979625 0.035975025 -0.025738470 0.022402358 -0.011415600 -0.016210458 -0.030445929 0.026852584 0.019994744 -0.034384899 0.006648423 -0.001782241 0.012943166 0.001197636 0.000712013 -0.008689941 0.000311948 -0.005385405 -0.005126141 0.000039955 0.010171578 -0.008436012 -0.000995377 0.004170974 -0.004927174 -0.000509013 -0.004988917 -0.014141581 -0.004958296 0.006290014 0.010788120 -0.000218800 -0.003709848 0.019028493 0.000095818 -0.001603712 -0.007001604 -0.000944387 -0.008812634 0.011488792 0.001344432 0.000756004 0.012463342 0.003094075 -0.014104826 0.001494084 0.000227487 -0.009395270 0.003329199 0.000442085 -0.005233974 0.019960753 -0.009197725 -0.010218818 0.018041185 -0.004669951 0.002448792 -0.009442562 0.001496703 0.002120043 -0.009193557 -0.003621185 0.005583587 -0.003672659 0.000545592 -0.003078240 0.005817209 0.000565446 -0.000787133 -0.007602828 -0.000832656 0.000952378 0.007391213 0.000767278 0.004926345 0.002909068 -0.000727971 -0.005982562 -0.001857004 -0.000146494 -0.005175900 0.003101724 0.000385672 0.009537985 0.021512483 0.014609405 0.041930145 0.013080303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.02823222980 -1081.02861193055 -0.000379700757 -1081.02859518166 0.000016748889 -1081.02861557421 -0.000020392546 -1081.02859236849 0.000023205722 -1081.02859033592 0.000002032571 -1081.02859289231 -0.000002556396 -1081.02859291509 -0.000000022774 -1081.02859298914 -0.000000074056 -1081.02859299170 -0.000000002558 -1081.02859299173 -0.000000000026 -1081.02859299177 -0.000000000045 -1081.02859299 12 1.076090140401e+03 -5.674864880145e+03 1.947672945510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V -24.320288 -24.317731 -24.317644 -18.853015 -18.788155 -14.131873 -10.170124 -10.054973 -9.978684 -9.930152 -9.926917 -9.926893 -9.924914 -9.924178 -9.923305 -9.922271 -9.920881 -9.916150 -9.915479 -9.914998 -9.914891 -1.206051 -1.128536 -1.127131 -1.050286 -0.992622 -0.853823 -0.820532 -0.781890 -0.745429 -0.717464 -0.695641 -0.688137 -0.660358 -0.638727 -0.613892 -0.576194 -0.571155 -0.548312 -0.535828 -0.533514 -0.532003 -0.526275 -0.497921 -0.476769 -0.454286 -0.445030 -0.428813 -0.415550 -0.411978 -0.406201 -0.403756 -0.402710 -0.400783 -0.398145 -0.384607 -0.378048 -0.375408 -0.373417 -0.369817 -0.366097 -0.356808 -0.345223 -0.343308 -0.330908 -0.325807 -0.311486 -0.305077 -0.302412 -0.292264 -0.253903 -0.249487 -0.242419 -0.230249 -0.202971 -0.103789 -0.065817 -0.057392 -0.044094 -0.040516 -0.008496 0.014151 0.029731 0.041164 0.063071 0.074024 0.077139 0.083054 0.095389 0.111901 0.115921 0.120247 0.121281 0.124172 0.137950 0.147461 0.167758 0.171487 0.183522 0.195488 0.195846 0.209058 0.211321 0.212920 0.222839 0.235898 0.241003 0.250264 0.251933 0.257265 0.268317 0.276844 0.282181 0.283917 0.288949 0.295455 0.304263 0.314002 0.318264 0.325357 0.328722 0.342233 0.347019 0.349468 0.355277 0.362014 0.364771 0.368571 0.378394 0.381781 0.387856 0.398562 0.403590 0.406996 0.416118 0.420696 0.431295 0.434281 0.444939 0.446152 0.462940 0.477084 0.486754 0.506247 0.508747 0.516620 0.518246 0.526326 0.548206 0.560356 0.576443 0.588851 0.596828 0.605585 0.620233 0.634642 0.636980 0.667143 0.690131 0.694083 0.708135 0.714295 0.729200 0.741662 0.749217 0.763411 0.776361 0.781190 0.807821 0.835958 0.851237 0.867797 0.883286 0.887759 0.908530 0.920202 0.931552 0.942788 0.943702 0.958214 0.974605 0.987960 0.995202 1.003683 1.025480 1.046286 1.064269 1.088322 1.097036 1.112362 1.131024 1.137282 1.148989 1.159912 1.185990 1.199966 1.209521 1.234756 1.284029 1.352164 1.404417 1.417420 1.448032 1.463237 1.599392 1.656181 1.774698 1.883900 2.187070 22.235851 22.293861 22.426072 22.439407 22.520044 22.565467 22.581046 22.608045 22.634769 22.658736 22.697429 22.722885 22.736699 22.779236 22.806119 31.437175 41.415967 41.506877 52.887100 52.931081 53.041944 37.167193 37.166625 37.166284 29.117858 29.116965 22.046431 15.964837 15.956193 15.956382 15.952668 15.953644 15.952839 15.954589 15.952891 15.953240 15.952317 15.955500 15.954716 15.955846 15.955752 15.955390 3.287958 3.868383 3.867217 2.409760 2.661140 2.281710 1.536899 1.588778 1.594018 1.710271 1.906958 1.633416 2.104857 1.574570 1.935937 1.821017 1.837596 1.898437 1.603427 2.657575 1.570002 2.592288 1.626666 1.141457 1.793095 1.408605 1.487369 2.088435 1.079789 1.829759 2.815241 1.763786 2.730938 1.378113 2.502117 1.526543 2.754929 1.611745 2.892199 2.863733 3.462603 1.285807 1.624061 1.051328 1.444588 1.663873 1.889518 1.859277 1.549395 2.473462 1.540396 1.243586 1.168168 1.444113 2.184729 1.614004 1.463759 2.959859 1.485351 1.683780 3.398261 2.851129 3.166690 1.959153 1.324351 2.918801 1.524109 1.375070 2.119119 1.106656 1.214954 1.317972 1.844448 1.276800 1.716710 1.370110 1.193025 1.557652 1.354875 1.610573 1.713097 1.892943 1.302896 1.260761 1.319378 1.611016 1.762639 1.613420 1.358935 1.636107 1.326815 1.615932 2.172440 1.779022 1.510688 1.405057 1.403288 1.553891 1.495888 1.461197 1.861488 1.660664 1.577897 1.690615 2.122732 1.843123 1.685353 2.002023 2.172052 1.441445 1.876637 1.867474 2.001720 2.177167 2.138143 2.536518 1.636925 2.316002 2.840557 1.607058 1.728603 2.457662 1.702365 1.947088 1.923830 1.810685 2.113440 2.352117 1.949812 2.434738 2.454693 2.774954 2.607014 2.470341 2.950465 2.963211 2.881628 2.337002 2.474574 2.742674 2.705267 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13105 0.86121 1.03293 0.91354 1.37191 1.26401 1.26937 0.46700 0.40965 0.42024 1.13104 0.86120 1.03462 0.90675 1.31766 1.18889 1.40226 0.42965 0.36273 0.49276 1.13104 0.86125 1.02956 0.91577 1.39764 1.37398 1.13391 0.49883 0.48589 0.35477 1.13255 0.85916 0.96863 0.94205 1.30155 0.97598 1.09523 0.45271 0.31319 0.31082 1.13257 0.85910 0.98056 0.86731 1.29465 1.04923 1.01892 0.40683 0.23833 0.35077 1.15934 0.83086 0.83799 0.73388 0.96622 0.85458 1.18501 0.13566 0.08395 0.40797 1.17420 0.81413 0.72021 0.69335 0.85889 0.91055 0.93393 0.18413 0.15646 0.24856 1.17438 0.81370 0.75276 0.44784 0.92704 0.89900 0.75792 -0.15014 -0.15745 0.21531 1.17435 0.81371 0.75424 0.46925 0.91157 0.92541 0.77337 -0.06194 -0.16136 0.21696 1.17439 0.81376 0.75446 0.42662 0.91523 0.90481 0.76142 -0.08093 -0.15488 0.20811 1.17435 0.81373 0.75333 0.45382 0.91172 0.91960 0.77981 -0.06877 -0.14705 0.22261 1.17430 0.81393 0.74360 0.61877 0.93009 0.93436 0.77615 0.12778 0.21024 0.22931 1.17435 0.81402 0.74806 0.55995 0.91734 0.94016 0.76358 0.08970 0.12658 0.23988 1.17438 0.81406 0.76381 0.32227 0.77270 0.96274 0.83890 -0.12678 -0.21206 0.22053 1.17436 0.81404 0.74881 0.57022 0.91643 0.94076 0.76449 0.04031 0.20631 0.24342 1.17436 0.81404 0.74992 0.55017 0.91468 0.93976 0.76299 0.05234 0.18933 0.24446 1.17434 0.81407 0.74790 0.56656 0.92746 0.92307 0.77414 0.10684 0.14847 0.25013 1.17442 0.81415 0.75635 0.52379 0.93424 0.91201 0.75274 0.12948 -0.01132 0.24757 1.17442 0.81414 0.75536 0.52520 0.92719 0.91946 0.75511 0.08288 0.03181 0.24719 1.17443 0.81425 0.79232 0.23279 0.87003 0.85083 0.80110 0.09274 0.07981 0.16271 1.17491 0.81369 0.81836 0.35089 0.89120 0.69471 0.68654 0.11840 0.07086 0.07068 0.50480 0.24486 0.50414 0.24203 0.50763 0.18711 0.51524 0.23981 0.51593 0.23982 0.51607 0.24454 0.51072 0.20991 0.51564 0.25598 0.51569 0.25594 0.47444 0.14226 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 F F F 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 -0.140906 -0.127543 -0.182647 -0.351880 -0.198278 -0.195453 -0.694422 0.319652 0.184441 0.277001 0.186844 -0.558519 -0.373607 0.469463 -0.419153 -0.392040 -0.432982 -0.233429 -0.232751 0.128999 0.309760 0.250339 0.253830 0.305261 0.244956 0.244247 0.239390 0.279370 0.228380 0.228376 0.383301 0.00000 -1.69354549e+00 6.52061115e-01 8.88189295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3046 1.6574 2.2576 5.1354 -126.7315 -110.4642 -122.0629 8.0781 7.4672 1.7985 -6.9786 9.2887 -2.3101 8.0781 7.4672 1.7985 -176.2366 4.5231 18.4037 -37.3051 15.9913 27.4356 29.1450 -1.1596 17.4994 5.6470 -9703.2744 -1050.6375 -230.0210 -5.4294 138.7880 -41.1122 -30.4202 78.2778 -31.6947 -1748.6476 -1767.7616 -227.8747 13.8462 65.4995 -8.5740 0 -1081.028593 9.998E-9 6.213E-5 -5.1884384,6.9059069,-1.7174686,6.005834,5.5516826,1.3371363 C01 [X(C15H10F3N1O2)] -1.6935455 0.6520611 0.8881893 @ 0.000118147 0.000215234 -0.000181274 -0.000030646 0.000033602 -0.000017672 -0.000005656 0.000029483 -0.000034306 0.000017490 -0.000053736 0.000004572 -0.000057113 -0.000043668 -0.000004178 -0.000005527 0.000002663 0.000110870 -0.000004727 0.000056020 -0.000005564 -0.000006749 -0.000053418 -0.000005099 0.000006342 0.000005375 -0.000006305 -0.000001934 0.000007370 -0.000003329 0.000004117 -0.000004456 0.000002927 0.000080583 0.000082619 -0.000003319 0.000032011 -0.000001010 0.000003128 -0.000021099 0.000008679 -0.000118749 -0.000004783 0.000016345 -0.000000407 -0.000016597 -0.000009230 0.000002427 -0.000035647 -0.000019361 0.000012563 0.000024513 -0.000001729 0.000000869 0.000026539 -0.000000884 0.000001271 0.000035956 0.000109014 0.000015765 -0.000206747 -0.000312637 0.000209423 -0.000002700 -0.000015940 -0.000005269 -0.000000317 -0.000008071 0.000005147 0.000020035 -0.000031601 0.000012543 -0.000000098 -0.000009659 0.000008727 -0.000001322 0.000009096 -0.000002500 0.000003640 -0.000005305 0.000001174 -0.000015476 -0.000009974 -0.000001578 0.000006969 0.000003101 -0.000000721 0.000007093 0.000000569 0.000002178 0.000033703 0.000001508 -0.000003313 283.16120959999984 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000049390 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.16120959999984 0 1 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22881.inp" -scrdir="/scratch/" chk=000049390-Freq.chk nprocshared=4 mem=3GB #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 000049390 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 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| 0.000326 0.000070 0.016264 0.004868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.0732261645 230 544 230 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.16120959999984 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252866 0.000000 2.287047 2.260525 0.000000 2.819802 4.078151 2.704821 0.000000 3.396975 2.679335 3.471908 3.598160 0.000000 3.086778 3.661426 2.904271 1.450322 2.349379 0.000000 7.937842 7.718329 7.623432 6.321133 5.121255 5.120232 0.000000 6.676439 6.740967 6.410945 4.858046 4.250537 3.751280 1.523926 0.000000 7.212361 7.648165 7.025937 5.026683 5.314640 4.257659 2.418291 1.428475 0.000000 9.036414 9.052071 8.765013 7.140965 6.478612 6.121417 1.524859 2.383687 2.355030 0.000000 8.657087 9.003807 8.452842 6.496061 6.560194 5.709290 2.421285 2.358195 1.473163 1.429545 0.000000 5.356346 5.344582 5.073632 3.764905 2.917862 2.490716 2.635059 1.401172 2.469659 3.762430 3.693870 0.000000 6.571372 7.373111 6.475555 4.147053 5.356971 3.753078 3.753013 2.457175 1.411885 3.743012 2.630600 2.863450 0.000000 4.450285 4.945988 4.273387 2.444371 2.995516 1.440185 3.888305 2.422502 2.818321 4.744655 4.270216 1.424822 2.453559 0.000000 10.413372 10.351475 10.128374 8.545342 7.747327 7.518028 2.650964 3.770085 3.689117 1.405584 2.460994 5.124562 5.026419 6.149045 0.000000 9.752572 10.272466 9.588408 7.450410 7.889214 6.844381 3.761880 3.744780 2.626061 2.469079 1.413017 5.030202 3.335096 5.414831 2.861250 0.000000 5.200027 6.108576 5.134011 2.743025 4.362088 2.455660 4.323638 2.815080 2.436880 4.739947 3.863490 2.477306 1.409430 1.421436 6.110668 4.723334 0.000000 11.337623 11.469944 11.090865 9.286806 8.897183 8.407553 3.900875 4.751339 4.268678 2.431902 2.816148 6.150536 5.417633 6.985908 1.417889 2.460477 6.679587 0.000000 11.040942 11.433051 10.848836 8.805654 8.957207 8.115909 4.328861 4.740209 3.858323 2.820194 2.432301 6.110439 4.725709 6.676569 2.463615 1.413832 6.095312 1.417916 0.000000 2.491407 2.422109 2.480662 2.405722 1.257958 1.387527 5.586706 4.439444 5.246461 6.801805 6.629436 3.049782 4.970038 2.538362 8.152143 7.868669 3.758875 9.184433 9.059519 0.000000 1.405225 1.396390 1.429509 2.692331 2.449246 2.486000 7.131840 5.963630 6.683026 8.337964 8.103105 4.576975 6.231033 3.883977 9.696014 9.294657 4.899604 10.708936 10.529495 1.563536 0.000000 8.225826 7.748566 7.635159 6.651282 5.259497 5.414607 1.107508 2.193102 3.185655 2.195508 3.188880 3.001083 4.450497 4.315710 3.022352 4.459607 4.901372 4.331135 4.907042 5.777491 7.264772 0.000000 7.988223 7.679549 7.898356 6.709697 5.013998 5.420317 1.107572 2.189409 3.178034 2.194788 3.182943 2.998652 4.438892 4.308814 3.025393 4.453422 4.889279 4.331352 4.903441 5.674645 7.226756 1.774745 0.000000 5.228352 4.790778 4.882985 4.156223 2.251861 2.732506 2.930635 2.179111 3.464207 4.312038 4.535591 1.090935 3.954200 2.190737 5.572319 5.922896 3.465075 6.743867 6.888941 2.771223 4.285062 3.049556 3.040186 0.000000 7.274239 8.273416 7.235967 4.754128 6.379001 4.623083 4.606205 3.458477 2.188354 4.286781 2.957901 3.958536 1.095158 3.442402 5.416742 3.180360 2.168766 5.529872 4.587366 5.903498 7.063173 5.325153 5.309615 5.049206 0.000000 10.866026 10.597977 10.544668 9.176804 7.978698 8.043640 2.947637 4.323507 4.535449 2.181415 3.460196 5.573354 5.923018 6.745954 1.096029 3.957246 6.893887 2.185051 3.455647 8.525828 10.072450 3.067701 3.074887 5.827025 6.410391 0.000000 9.719390 10.457764 9.608230 7.295849 8.217171 6.896598 4.609788 4.281467 2.948645 3.467900 2.189407 5.416090 3.175384 5.520290 3.957101 1.095865 4.576853 3.453053 2.181958 8.038154 9.376855 5.327302 5.319305 6.405507 2.668234 5.053081 0.000000 4.920219 6.172261 4.970525 2.333752 4.839854 2.655314 5.414822 3.906723 3.432163 5.773548 4.790172 3.457757 2.178389 2.174814 7.121080 5.475778 1.092034 7.592058 6.881223 4.002740 4.850715 5.980641 5.960799 4.355617 2.503571 7.942646 5.142591 0.000000 12.399696 12.474623 12.142279 10.377529 9.879684 9.478591 4.817139 5.790106 5.362848 3.426094 3.911777 7.182203 6.507617 8.063429 2.180498 3.447624 7.775244 1.095685 2.178295 10.219766 11.752893 5.144623 5.146140 7.716511 6.581472 2.513322 4.350443 8.683708 0.000000 11.918873 12.415151 11.750939 9.610254 9.975151 9.019784 5.423546 5.774270 4.783802 3.915792 3.428184 7.121928 5.475608 7.587815 3.450845 2.177007 6.877751 2.177806 1.095693 10.021678 11.463938 5.987189 5.983018 7.939464 5.148990 4.352967 2.510499 7.568286 2.498999 0.000000 3.314245 4.282638 2.462899 0.999968 4.039696 1.969765 6.596077 5.165889 5.329412 7.406433 6.768449 4.103429 4.468000 2.874432 8.794894 7.703351 3.141761 9.528490 9.046647 2.852615 2.955628 6.789656 7.097717 4.465218 5.041516 9.419901 7.541614 2.746840 10.611533 9.840564 0.000000 C15H10F3NO2 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 0 283.16120959999984 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0747623 0.1181039 0.1091023 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= 10731 NPrTT= 56416 LenC2= 8858 LenP2D= 28871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 216 217 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1080.61176819060 -1080.14753152035 0.464236670246 -1080.71920616027 -0.571674639921 -1080.98576984811 -0.266563687842 -1081.01245107295 -0.026681224833 -1081.02675371689 -0.014302643939 -1081.02847514767 -0.001721430782 -1081.02855779015 -0.000082642479 -1081.02857925733 -0.000021467185 -1081.02858425011 -0.000004992775 -1081.02858235298 0.000001897131 -1081.02858481008 -0.000002457098 -1081.02858479009 0.000000019988 -1081.02858488402 -0.000000093936 -1081.02858489510 -0.000000011079 -1081.02858489521 -0.000000000104 -1081.02858489526 -0.000000000052 -1081.02858489525 0.000000000006 -1081.02858490 18 1.076090185068e+03 -5.674865039042e+03 1.947673042915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035416. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.21D-14 1.04D-09 XBig12= 9.24D+02 2.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 1.88D+02 2.83D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 9.88D-01 1.00D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 1.12D-03 2.94D-03. 83 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 3.08D-07 4.42D-05. 22 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 2.75D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 3.34D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.609 -0.790 181.326 -0.469 -1.031 82.902 576.725 -18.716 434.048 -4.869 1.009 138.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2142.800S 2017-05-17T07:18:06.000+02:00 -24.32028 -24.31773 -24.31765 -18.85301 -18.78815 -14.13188 -10.17012 -10.05498 -9.97868 -9.93015 -9.92692 -9.92689 -9.92492 -9.92418 -9.92330 -9.92227 -9.92088 -9.91615 -9.91548 -9.91500 -9.91489 -1.20605 -1.12854 -1.12713 -1.05029 -0.99262 -0.85382 -0.82053 -0.78189 -0.74543 -0.71746 -0.69564 -0.68814 -0.66036 -0.63873 -0.61389 -0.57619 -0.57116 -0.54831 -0.53583 -0.53351 -0.53200 -0.52628 -0.49792 -0.47677 -0.45429 -0.44503 -0.42881 -0.41555 -0.41198 -0.40620 -0.40376 -0.40271 -0.40078 -0.39814 -0.38461 -0.37805 -0.37541 -0.37342 -0.36982 -0.36610 -0.35681 -0.34522 -0.34331 -0.33091 -0.32581 -0.31148 -0.30508 -0.30241 -0.29226 -0.25390 -0.24949 -0.24242 -0.23025 -0.20297 -0.10379 -0.06581 -0.05739 -0.04410 -0.04051 -0.00849 0.01415 0.02973 0.04116 0.06307 0.07402 0.07714 0.08305 0.09539 0.11190 0.11592 0.12025 0.12128 0.12417 0.13796 0.14746 0.16776 0.17149 0.18352 0.19550 0.19585 0.20906 0.21132 0.21291 0.22285 0.23590 0.24101 0.25026 0.25194 0.25727 0.26832 0.27686 0.28217 0.28392 0.28895 0.29547 0.30427 0.31400 0.31827 0.32537 0.32873 0.34223 0.34702 0.34948 0.35528 0.36202 0.36477 0.36857 0.37841 0.38180 0.38785 0.39858 0.40359 0.40699 0.41612 0.42070 0.43130 0.43430 0.44495 0.44615 0.46293 0.47708 0.48675 0.50626 0.50875 0.51663 0.51824 0.52633 0.54820 0.56037 0.57645 0.58886 0.59684 0.60559 0.62023 0.63465 0.63698 0.66715 0.69014 0.69409 0.70813 0.71430 0.72920 0.74168 0.74922 0.76342 0.77637 0.78120 0.80783 0.83596 0.85124 0.86781 0.88330 0.88777 0.90853 0.92021 0.93156 0.94280 0.94371 0.95822 0.97461 0.98796 0.99518 1.00368 1.02549 1.04629 1.06429 1.08832 1.09704 1.11235 1.13103 1.13728 1.14902 1.15990 1.18599 1.19999 1.20950 1.23475 1.28404 1.35215 1.40443 1.41743 1.44804 1.46324 1.59940 1.65617 1.77469 1.88388 2.18705 22.23585 22.29386 22.42607 22.43941 22.52005 22.56547 22.58105 22.60805 22.63477 22.65874 22.69743 22.72289 22.73670 22.77924 22.80612 31.43717 41.41597 41.50688 52.88710 52.93108 53.04194 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 F F F 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 -0.140909 -0.127542 -0.182644 -0.351857 -0.198272 -0.195502 -0.694422 0.319642 0.184362 0.277009 0.186892 -0.558504 -0.373631 0.469557 -0.419090 -0.392032 -0.432994 -0.233464 -0.232735 0.128976 0.309775 0.250334 0.253825 0.305269 0.244967 0.244225 0.239377 0.279342 0.228392 0.228366 0.383289 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 20 21 F F F O O N C C C C C C C C C C C C C C C -0.140909 -0.127542 -0.182644 0.031432 -0.198272 -0.195502 -0.190263 0.319642 0.184362 0.277009 0.186892 -0.253235 -0.128664 0.469557 -0.174865 -0.152655 -0.153652 -0.005072 -0.004369 0.128976 0.309775 0.00000 -1.69350880e+00 7.62969002e-01 7.94900099e-01 3.32608884e+02 -7.89690994e-01 1.81326120e+02 -4.69132867e-01 -1.03124333e+00 8.29022349e+01 -8.9526 -3.9120 -1.4771 -0.0008 0.0001 0.0004 19.5033 28.4752 59.5067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4113 28.4459 59.5039 87.6265 88.6136 133.6989 159.5760 170.0900 182.5086 222.9763 239.7405 261.4838 288.8890 306.0768 320.0860 350.2592 363.5732 370.4638 420.7274 434.6144 441.2407 457.7033 489.4244 507.3833 515.1542 548.0605 588.3749 609.4083 619.7143 642.0695 671.7016 681.4737 705.2557 733.3257 741.2162 772.3730 778.4820 820.4863 845.5238 869.4813 884.8949 890.4427 940.4613 966.5893 973.0414 988.5137 988.7437 995.7154 1016.2217 1025.3755 1066.1679 1093.3497 1098.9986 1128.6298 1133.3312 1156.8134 1169.8773 1188.8252 1203.5933 1209.2872 1252.8396 1295.7767 1306.0779 1331.7326 1348.3638 1379.7172 1392.2319 1425.4176 1443.6888 1444.6121 1463.9788 1484.3554 1584.0847 1590.1467 1607.5087 1620.7702 1622.7322 2986.0657 3030.7783 3123.7960 3130.5196 3142.0822 3144.4271 3162.9698 3187.8249 3192.4865 3447.7200 6.1248 9.3939 8.5539 7.8406 10.2347 3.7789 5.5695 9.2401 6.2113 4.3091 2.2813 3.6712 5.4045 1.9724 6.9369 8.2860 12.7832 5.5532 2.7728 2.8731 9.1069 12.8545 6.0109 3.5586 5.1617 6.1655 3.4192 9.1670 10.1188 7.3520 7.8353 12.0289 3.1652 5.7806 1.7002 7.1162 2.0321 4.7268 1.4642 1.4046 3.1818 1.7381 1.5384 1.5688 1.5833 4.9297 1.4711 7.3729 5.8902 2.1981 6.5020 5.8165 2.2373 1.9264 1.1501 1.7244 1.1545 1.7056 1.7404 3.2450 1.9963 1.5664 1.8615 2.5909 1.7884 8.1817 3.6036 1.1715 4.4715 2.3635 2.8520 3.5393 7.7311 6.6523 11.7535 7.4185 7.2507 1.0610 1.0993 1.0856 1.0896 1.0911 1.0942 1.1003 1.0936 1.0931 1.0681 0.0014 0.0045 0.0178 0.0355 0.0474 0.0398 0.0836 0.1575 0.1219 0.1262 0.0773 0.1479 0.2657 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-0.000175468 -0.000056086 0.000023682 -0.000001952 -0.000032582 0.000020787 -0.000085614 0.000041577 -0.000045893 0.000003000 -0.000104881 -0.000073151 -0.000015321 -0.000013111 0.000006679 0.000146884 -0.000005141 0.000110147 -0.000003732 0.000023601 -0.000052593 -0.000011377 0.000025364 0.000009664 0.000024047 0.000011167 -0.000020902 -0.000033255 -0.000049738 -0.000017546 -0.000016162 0.000060787 0.000063428 -0.000022956 0.000055544 0.000007781 0.000013154 -0.000038468 0.000002658 -0.000152008 -0.000006740 0.000008435 0.000010027 -0.000020036 -0.000005017 -0.000005569 -0.000027076 -0.000021218 0.000032626 0.000037901 -0.000007479 0.000025371 0.000027780 0.000035633 0.000003713 0.000076510 0.000084579 0.000018605 -0.000166264 -0.000326223 0.000246216 0.000011115 -0.000020425 -0.000004443 -0.000029959 -0.000034483 -0.000001410 0.000045387 -0.000014255 0.000035368 0.000006018 -0.000017086 -0.000013461 -0.000001427 0.000009523 -0.000003858 0.000001549 0.000004379 0.000015800 -0.000012416 -0.000011247 -0.000012565 0.000004785 -0.000001987 -0.000011692 0.000011570 -0.000004855 0.000006613 0.000009451 0.000002348 -0.000010581 283.16120959999984 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000049390 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.16120959999984 0 1 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22881.inp" -scrdir="/scratch/" chk=000049390-Freq.chk nprocshared=4 mem=3GB #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 000049390 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 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| 0.000326 0.000070 0.016264 0.004868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.0732261645 230 544 230 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.16120959999984 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.252866 0.000000 2.287047 2.260525 0.000000 2.819802 4.078151 2.704821 0.000000 3.396975 2.679335 3.471908 3.598160 0.000000 3.086778 3.661426 2.904271 1.450322 2.349379 0.000000 7.937842 7.718329 7.623432 6.321133 5.121255 5.120232 0.000000 6.676439 6.740967 6.410945 4.858046 4.250537 3.751280 1.523926 0.000000 7.212361 7.648165 7.025937 5.026683 5.314640 4.257659 2.418291 1.428475 0.000000 9.036414 9.052071 8.765013 7.140965 6.478612 6.121417 1.524859 2.383687 2.355030 0.000000 8.657087 9.003807 8.452842 6.496061 6.560194 5.709290 2.421285 2.358195 1.473163 1.429545 0.000000 5.356346 5.344582 5.073632 3.764905 2.917862 2.490716 2.635059 1.401172 2.469659 3.762430 3.693870 0.000000 6.571372 7.373111 6.475555 4.147053 5.356971 3.753078 3.753013 2.457175 1.411885 3.743012 2.630600 2.863450 0.000000 4.450285 4.945988 4.273387 2.444371 2.995516 1.440185 3.888305 2.422502 2.818321 4.744655 4.270216 1.424822 2.453559 0.000000 10.413372 10.351475 10.128374 8.545342 7.747327 7.518028 2.650964 3.770085 3.689117 1.405584 2.460994 5.124562 5.026419 6.149045 0.000000 9.752572 10.272466 9.588408 7.450410 7.889214 6.844381 3.761880 3.744780 2.626061 2.469079 1.413017 5.030202 3.335096 5.414831 2.861250 0.000000 5.200027 6.108576 5.134011 2.743025 4.362088 2.455660 4.323638 2.815080 2.436880 4.739947 3.863490 2.477306 1.409430 1.421436 6.110668 4.723334 0.000000 11.337623 11.469944 11.090865 9.286806 8.897183 8.407553 3.900875 4.751339 4.268678 2.431902 2.816148 6.150536 5.417633 6.985908 1.417889 2.460477 6.679587 0.000000 11.040942 11.433051 10.848836 8.805654 8.957207 8.115909 4.328861 4.740209 3.858323 2.820194 2.432301 6.110439 4.725709 6.676569 2.463615 1.413832 6.095312 1.417916 0.000000 2.491407 2.422109 2.480662 2.405722 1.257958 1.387527 5.586706 4.439444 5.246461 6.801805 6.629436 3.049782 4.970038 2.538362 8.152143 7.868669 3.758875 9.184433 9.059519 0.000000 1.405225 1.396390 1.429509 2.692331 2.449246 2.486000 7.131840 5.963630 6.683026 8.337964 8.103105 4.576975 6.231033 3.883977 9.696014 9.294657 4.899604 10.708936 10.529495 1.563536 0.000000 8.225826 7.748566 7.635159 6.651282 5.259497 5.414607 1.107508 2.193102 3.185655 2.195508 3.188880 3.001083 4.450497 4.315710 3.022352 4.459607 4.901372 4.331135 4.907042 5.777491 7.264772 0.000000 7.988223 7.679549 7.898356 6.709697 5.013998 5.420317 1.107572 2.189409 3.178034 2.194788 3.182943 2.998652 4.438892 4.308814 3.025393 4.453422 4.889279 4.331352 4.903441 5.674645 7.226756 1.774745 0.000000 5.228352 4.790778 4.882985 4.156223 2.251861 2.732506 2.930635 2.179111 3.464207 4.312038 4.535591 1.090935 3.954200 2.190737 5.572319 5.922896 3.465075 6.743867 6.888941 2.771223 4.285062 3.049556 3.040186 0.000000 7.274239 8.273416 7.235967 4.754128 6.379001 4.623083 4.606205 3.458477 2.188354 4.286781 2.957901 3.958536 1.095158 3.442402 5.416742 3.180360 2.168766 5.529872 4.587366 5.903498 7.063173 5.325153 5.309615 5.049206 0.000000 10.866026 10.597977 10.544668 9.176804 7.978698 8.043640 2.947637 4.323507 4.535449 2.181415 3.460196 5.573354 5.923018 6.745954 1.096029 3.957246 6.893887 2.185051 3.455647 8.525828 10.072450 3.067701 3.074887 5.827025 6.410391 0.000000 9.719390 10.457764 9.608230 7.295849 8.217171 6.896598 4.609788 4.281467 2.948645 3.467900 2.189407 5.416090 3.175384 5.520290 3.957101 1.095865 4.576853 3.453053 2.181958 8.038154 9.376855 5.327302 5.319305 6.405507 2.668234 5.053081 0.000000 4.920219 6.172261 4.970525 2.333752 4.839854 2.655314 5.414822 3.906723 3.432163 5.773548 4.790172 3.457757 2.178389 2.174814 7.121080 5.475778 1.092034 7.592058 6.881223 4.002740 4.850715 5.980641 5.960799 4.355617 2.503571 7.942646 5.142591 0.000000 12.399696 12.474623 12.142279 10.377529 9.879684 9.478591 4.817139 5.790106 5.362848 3.426094 3.911777 7.182203 6.507617 8.063429 2.180498 3.447624 7.775244 1.095685 2.178295 10.219766 11.752893 5.144623 5.146140 7.716511 6.581472 2.513322 4.350443 8.683708 0.000000 11.918873 12.415151 11.750939 9.610254 9.975151 9.019784 5.423546 5.774270 4.783802 3.915792 3.428184 7.121928 5.475608 7.587815 3.450845 2.177007 6.877751 2.177806 1.095693 10.021678 11.463938 5.987189 5.983018 7.939464 5.148990 4.352967 2.510499 7.568286 2.498999 0.000000 3.314245 4.282638 2.462899 0.999968 4.039696 1.969765 6.596077 5.165889 5.329412 7.406433 6.768449 4.103429 4.468000 2.874432 8.794894 7.703351 3.141761 9.528490 9.046647 2.852615 2.955628 6.789656 7.097717 4.465218 5.041516 9.419901 7.541614 2.746840 10.611533 9.840564 0.000000 C15H10F3NO2 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 0 283.16120959999984 AuxInfo=1/0/N:18,19,15,16,17,13,7,12,10,8,14,11,9,20,21,1,2,3,6,5,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1/rA:31FFFOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s4;;s7;s8;s7;s9s10;s8;s9;s6s12;s10;s11;s13s14;s15;s16s18;s5s6;s1s2s3s20;s7;s7;s12;s13;s15;s16;s17;s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0747623 0.1181039 0.1091023 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= 10731 NPrTT= 56416 LenC2= 8858 LenP2D= 28871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.15D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 216 216 217 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1080.61176819060 -1080.14753152035 0.464236670246 -1080.71920616027 -0.571674639921 -1080.98576984811 -0.266563687842 -1081.01245107295 -0.026681224833 -1081.02675371689 -0.014302643939 -1081.02847514767 -0.001721430782 -1081.02855779015 -0.000082642479 -1081.02857925733 -0.000021467185 -1081.02858425011 -0.000004992775 -1081.02858235298 0.000001897131 -1081.02858481008 -0.000002457098 -1081.02858479009 0.000000019988 -1081.02858488402 -0.000000093936 -1081.02858489510 -0.000000011079 -1081.02858489521 -0.000000000104 -1081.02858489526 -0.000000000052 -1081.02858489525 0.000000000006 -1081.02858490 18 1.076090185068e+03 -5.674865039042e+03 1.947673042915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035416. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.21D-14 1.04D-09 XBig12= 9.24D+02 2.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 1.88D+02 2.83D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 9.88D-01 1.00D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 1.12D-03 2.94D-03. 83 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 3.08D-07 4.42D-05. 22 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 2.75D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 3.34D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.609 -0.790 181.326 -0.469 -1.031 82.902 576.725 -18.716 434.048 -4.869 1.009 138.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2142.800S 2017-05-17T07:18:06.000+02:00 -24.32028 -24.31773 -24.31765 -18.85301 -18.78815 -14.13188 -10.17012 -10.05498 -9.97868 -9.93015 -9.92692 -9.92689 -9.92492 -9.92418 -9.92330 -9.92227 -9.92088 -9.91615 -9.91548 -9.91500 -9.91489 -1.20605 -1.12854 -1.12713 -1.05029 -0.99262 -0.85382 -0.82053 -0.78189 -0.74543 -0.71746 -0.69564 -0.68814 -0.66036 -0.63873 -0.61389 -0.57619 -0.57116 -0.54831 -0.53583 -0.53351 -0.53200 -0.52628 -0.49792 -0.47677 -0.45429 -0.44503 -0.42881 -0.41555 -0.41198 -0.40620 -0.40376 -0.40271 -0.40078 -0.39814 -0.38461 -0.37805 -0.37541 -0.37342 -0.36982 -0.36610 -0.35681 -0.34522 -0.34331 -0.33091 -0.32581 -0.31148 -0.30508 -0.30241 -0.29226 -0.25390 -0.24949 -0.24242 -0.23025 -0.20297 -0.10379 -0.06581 -0.05739 -0.04410 -0.04051 -0.00849 0.01415 0.02973 0.04116 0.06307 0.07402 0.07714 0.08305 0.09539 0.11190 0.11592 0.12025 0.12128 0.12417 0.13796 0.14746 0.16776 0.17149 0.18352 0.19550 0.19585 0.20906 0.21132 0.21291 0.22285 0.23590 0.24101 0.25026 0.25194 0.25727 0.26832 0.27686 0.28217 0.28392 0.28895 0.29547 0.30427 0.31400 0.31827 0.32537 0.32873 0.34223 0.34702 0.34948 0.35528 0.36202 0.36477 0.36857 0.37841 0.38180 0.38785 0.39858 0.40359 0.40699 0.41612 0.42070 0.43130 0.43430 0.44495 0.44615 0.46293 0.47708 0.48675 0.50626 0.50875 0.51663 0.51824 0.52633 0.54820 0.56037 0.57645 0.58886 0.59684 0.60559 0.62023 0.63465 0.63698 0.66715 0.69014 0.69409 0.70813 0.71430 0.72920 0.74168 0.74922 0.76342 0.77637 0.78120 0.80783 0.83596 0.85124 0.86781 0.88330 0.88777 0.90853 0.92021 0.93156 0.94280 0.94371 0.95822 0.97461 0.98796 0.99518 1.00368 1.02549 1.04629 1.06429 1.08832 1.09704 1.11235 1.13103 1.13728 1.14902 1.15990 1.18599 1.19999 1.20950 1.23475 1.28404 1.35215 1.40443 1.41743 1.44804 1.46324 1.59940 1.65617 1.77469 1.88388 2.18705 22.23585 22.29386 22.42607 22.43941 22.52005 22.56547 22.58105 22.60805 22.63477 22.65874 22.69743 22.72289 22.73670 22.77924 22.80612 31.43717 41.41597 41.50688 52.88710 52.93108 53.04194 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 F F F 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 -0.140909 -0.127542 -0.182644 -0.351857 -0.198272 -0.195502 -0.694422 0.319642 0.184362 0.277009 0.186892 -0.558504 -0.373631 0.469557 -0.419090 -0.392032 -0.432994 -0.233464 -0.232735 0.128976 0.309775 0.250334 0.253825 0.305269 0.244967 0.244225 0.239377 0.279342 0.228392 0.228366 0.383289 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 20 21 F F F O O N C C C C C C C C C C C C C C C -0.140909 -0.127542 -0.182644 0.031432 -0.198272 -0.195502 -0.190263 0.319642 0.184362 0.277009 0.186892 -0.253235 -0.128664 0.469557 -0.174865 -0.152655 -0.153652 -0.005072 -0.004369 0.128976 0.309775 0.00000 -1.69350880e+00 7.62969002e-01 7.94900099e-01 3.32608884e+02 -7.89690994e-01 1.81326120e+02 -4.69132867e-01 -1.03124333e+00 8.29022349e+01 -8.9526 -3.9120 -1.4771 -0.0008 0.0001 0.0004 19.5033 28.4752 59.5067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4113 28.4459 59.5039 87.6265 88.6136 133.6989 159.5760 170.0900 182.5086 222.9763 239.7405 261.4838 288.8890 306.0768 320.0860 350.2592 363.5732 370.4638 420.7274 434.6144 441.2407 457.7033 489.4244 507.3833 515.1542 548.0605 588.3749 609.4083 619.7143 642.0695 671.7016 681.4737 705.2557 733.3257 741.2162 772.3730 778.4820 820.4863 845.5238 869.4813 884.8949 890.4427 940.4613 966.5893 973.0414 988.5137 988.7437 995.7154 1016.2217 1025.3755 1066.1679 1093.3497 1098.9986 1128.6298 1133.3312 1156.8134 1169.8773 1188.8252 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