Gaussian 09 GINC-KIMIK2035 CBGUSER 000203448 EM64L-G09RevD.01 6-Nov-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 245.0404999999999 0 1 AuxInfo=1/0/N:7,8,9,10,16,14,15,6,12,13,11,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:33ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s4;s4;s3;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21206.inp" -scrdir="/scratch/" chk=000203448.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 000203448 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 12 13 5 11 6 9 10 6 7 8 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 13 14 15 16 31 16 32 33 1.711 1.7149 1.4981 1.3623 1.4986 1.4932 1.4951 1.5522 1.5251 1.518 1.1116 1.1137 1.0975 1.097 1.0968 1.102 1.093 1.0989 1.0991 1.1002 1.1075 1.0995 1.101 1.1022 1.4075 1.4097 1.3972 1.3952 1.3981 1.0911 1.3992 1.0908 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 5 6 6 9 3 3 3 6 6 7 4 4 4 5 5 17 5 5 5 19 19 20 5 5 5 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 3 3 12 1 1 11 2 2 11 12 12 16 13 13 16 14 14 15 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 9 10 10 6 7 8 7 8 8 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 11 14 14 11 15 15 16 31 31 16 32 32 15 33 33 120.8998 110.9494 110.0239 110.0443 100.9323 110.9728 106.3407 110.6471 114.8853 112.3667 111.6253 108.6028 113.0135 108.207 108.3335 106.8477 111.8615 110.9461 112.4605 106.5845 107.2132 107.4694 110.4098 113.1307 110.9849 107.7817 105.6762 108.5324 114.9389 108.6137 109.357 108.8085 107.3412 107.5412 115.0522 109.151 108.6766 108.5936 108.0995 106.9709 121.5318 119.7012 118.3781 119.5065 119.5991 120.8787 119.0888 119.7729 121.1292 119.6483 119.9296 120.4212 119.4166 120.1115 120.4716 120.5407 119.7509 119.7066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 13 13 3 3 12 12 1 1 11 11 2 2 11 11 12 12 31 31 13 13 32 32 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 7 8 12 13 5 17 18 5 17 18 25 26 27 25 26 27 28 29 30 28 29 30 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 14 1 14 2 15 2 15 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 138.2438 20.9439 -101.5408 91.2338 -96.0411 -77.0108 163.775 45.4015 160.9737 41.7595 -76.6139 -68.8892 168.9836 51.8926 53.1144 -69.0129 173.8962 59.6152 -62.7225 -179.0531 -62.9358 174.7265 58.3959 83.5698 -156.9817 -41.488 -158.8917 -39.4431 76.0505 -30.3512 89.0974 -155.409 -60.1763 -179.0504 60.5473 -171.3677 69.7581 -50.6441 58.7416 -60.1326 179.4652 -31.6514 89.2311 -148.4913 79.0724 -160.0451 -37.7675 -153.251 -32.3686 89.909 -4.8836 173.6675 -177.7019 0.8491 5.2242 -173.6752 178.1778 -0.7217 178.3544 -1.3169 -0.1953 -179.8666 -178.9522 0.8454 -0.0602 179.7374 -0.6122 179.8749 179.0575 -0.4555 0.7377 -179.7491 -179.0591 0.4541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 9591 NPrTT= 46745 LenC2= 8739 LenP2D= 27881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.40D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00291 0.00386 0.00435 0.00447 0.00602 0.00783 0.01864 0.01991 0.02033 0.02063 0.02097 0.02106 0.02117 0.02120 0.02130 0.02607 0.03554 0.04444 0.05046 0.05418 0.05481 0.05630 0.05785 0.05913 0.06773 0.06961 0.07225 0.07284 0.07502 0.08389 0.09674 0.12604 0.14784 0.15211 0.15862 0.15922 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16012 0.16059 0.16079 0.16147 0.16579 0.17682 0.18278 0.18933 0.19608 0.22195 0.23543 0.24795 0.24859 0.26177 0.26445 0.28106 0.29211 0.30185 0.30615 0.32153 0.32359 0.32633 0.32851 0.33019 0.33458 0.33480 0.33575 0.33668 0.33684 0.33754 0.33814 0.33914 0.34008 0.34136 0.34225 0.34429 0.34672 0.34716 0.34853 0.35037 0.38569 0.39354 0.42411 0.43469 0.45503 0.45864 0.47347 0.50314 0.52542 RFO step: Lambda=-1.08456763D-07. 1 2 3 0.00157570 0.00000122 0.00000000 0.00000084 0.00000005 0.00000005 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 A56 A57 A58 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 3.43492 3.44183 2.93361 2.61870 2.79220 2.79714 2.78948 2.93862 2.90861 2.90031 2.09349 2.10897 2.08651 2.08744 2.08625 2.07912 2.08281 2.09061 2.11575 2.08885 2.07825 2.11762 2.08821 2.08877 2.69474 2.69419 2.66089 2.65868 2.66760 2.06653 2.66805 2.06635 2.06753 2.14838 1.98983 1.96797 1.95068 1.84859 1.92351 1.85921 1.92107 1.94771 1.95952 2.01563 1.87484 1.96397 1.84562 1.88472 1.87018 1.94092 1.90125 1.95370 1.87630 1.90069 1.88867 1.91927 1.94022 1.90869 1.91386 1.87708 1.90355 1.96658 1.90669 1.91546 1.88735 1.88411 1.90253 1.98403 1.92247 1.90806 1.88635 1.87705 1.88281 2.12799 2.13345 2.01407 2.08336 2.05481 2.14475 2.08085 2.05304 2.14901 2.08349 2.08893 2.11075 2.08027 2.09074 2.11214 2.09455 2.09438 2.09420 2.26211 0.18470 -1.94527 1.70506 -1.57551 -1.39923 2.82990 0.77571 2.63541 0.58136 -1.47284 -1.17009 3.01498 0.92998 1.08717 -1.01094 -3.09595 1.14301 -0.97680 -3.04276 -1.12565 3.03772 0.97176 1.25457 -2.95830 -0.96097 -2.94959 -0.87928 1.11805 -0.76179 1.30852 -2.97734 -0.97756 -3.04237 1.15288 -3.01020 1.20817 -0.87976 1.09194 -0.97287 -3.06080 -0.92300 1.19986 -2.98046 1.08685 -3.07348 -0.97061 -3.03002 -0.90716 1.19571 -0.08540 3.03065 -3.09691 0.01914 0.08390 -3.03160 3.09496 -0.02054 3.11281 -0.02288 -0.00364 -3.13933 -3.10956 0.02367 0.00633 3.13956 -0.01188 -3.14158 3.12373 -0.00597 0.01059 3.14029 -3.12253 0.00717 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00008 0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00001 -0.00004 0.00004 -0.00008 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00001 0.00003 0.00000 0.00007 0.00007 0.00005 0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00006 -0.00008 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00005 -0.00007 -0.00005 0.00003 -0.00010 0.00010 0.00000 -0.00005 0.00002 -0.00001 -0.00009 0.00003 -0.00008 0.00012 0.00002 -0.00003 0.00004 -0.00004 0.00002 0.00004 -0.00002 -0.00002 0.00001 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-0.00005 0.00001 -0.00007 0.00005 0.00005 -0.00013 0.00009 -0.00004 0.00003 0.00001 -0.00007 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00085 -0.00110 -0.00137 -0.00053 -0.00067 -0.00077 -0.00045 -0.00059 -0.00091 -0.00059 -0.00073 -0.00055 -0.00047 -0.00034 -0.00033 -0.00025 -0.00012 -0.00012 -0.00015 -0.00014 -0.00027 -0.00030 -0.00029 -0.00076 -0.00092 -0.00077 -0.00043 -0.00059 -0.00044 -0.00040 -0.00057 -0.00042 -0.00167 -0.00181 -0.00165 -0.00213 -0.00228 -0.00211 -0.00171 -0.00185 -0.00169 0.00028 0.00016 0.00027 0.00027 0.00016 0.00026 0.00012 0.00000 0.00011 -0.00020 -0.00030 -0.00007 -0.00017 0.00065 0.00033 0.00053 0.00021 -0.00007 0.00000 0.00003 0.00010 -0.00042 -0.00032 -0.00010 0.00000 0.00009 0.00009 0.00002 0.00002 -0.00005 -0.00006 -0.00016 -0.00016 3.43480 3.44185 2.93356 2.61888 2.79231 2.79716 2.78952 2.93841 2.90860 2.90027 2.09356 2.10888 2.08643 2.08743 2.08626 2.07915 2.08273 2.09060 2.11568 2.08885 2.07823 2.11759 2.08819 2.08879 2.69467 2.69406 2.66086 2.65867 2.66761 2.06651 2.66802 2.06633 2.06753 2.14822 1.98985 1.96812 1.95068 1.84891 1.92364 1.85896 1.92107 1.94722 1.95982 2.01531 1.87494 1.96396 1.84546 1.88505 1.87025 1.94094 1.90146 1.95357 1.87630 1.90077 1.88850 1.91898 1.94025 1.90878 1.91391 1.87718 1.90357 1.96662 1.90660 1.91531 1.88732 1.88433 1.90254 1.98409 1.92248 1.90808 1.88634 1.87699 1.88279 2.12808 2.13339 2.01402 2.08337 2.05474 2.14480 2.08090 2.05291 2.14911 2.08345 2.08896 2.11076 2.08020 2.09078 2.11217 2.09456 2.09439 2.09418 2.26126 0.18360 -1.94664 1.70454 -1.57618 -1.40001 2.82945 0.77512 2.63449 0.58076 -1.47357 -1.17063 3.01452 0.92964 1.08684 -1.01119 -3.09607 1.14289 -0.97695 -3.04290 -1.12592 3.03742 0.97147 1.25382 -2.95922 -0.96175 -2.95002 -0.87987 1.11760 -0.76220 1.30795 -2.97776 -0.97923 -3.04418 1.15123 -3.01234 1.20589 -0.88187 1.09023 -0.97472 -3.06249 -0.92272 1.20002 -2.98019 1.08712 -3.07332 -0.97035 -3.02990 -0.90716 1.19581 -0.08560 3.03035 -3.09698 0.01897 0.08455 -3.03127 3.09549 -0.02033 3.11274 -0.02288 -0.00362 -3.13924 -3.10998 0.02335 0.00623 3.13956 -0.01179 -3.14148 3.12375 -0.00594 0.01053 3.14023 -3.12269 0.00701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000018 0.006475 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.926269e-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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 12 13 5 11 6 9 10 6 7 8 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 13 14 15 16 31 16 32 33 1.8177 1.8213 1.5524 1.3858 1.4776 1.4802 1.4761 1.5551 1.5392 1.5348 1.1078 1.116 1.1041 1.1046 1.104 1.1002 1.1022 1.1063 1.1196 1.1054 1.0998 1.1206 1.105 1.1053 1.426 1.4257 1.4081 1.4069 1.4116 1.0936 1.4119 1.0935 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 5 6 6 9 3 3 3 6 6 7 4 4 4 5 5 17 5 5 5 19 19 20 5 5 5 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 3 3 12 1 1 11 2 2 11 12 12 16 13 13 16 14 14 15 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 9 10 10 6 7 8 7 8 8 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 13 13 11 14 14 11 15 15 16 31 31 16 32 32 15 33 33 123.0929 114.009 112.7564 111.7659 105.9163 110.2092 106.5247 110.0695 111.5954 112.2724 115.4872 107.4204 112.5274 105.7463 107.9862 107.1534 111.2066 108.9333 111.939 107.5038 108.9015 108.213 109.966 111.1662 109.3596 109.656 107.549 109.0656 112.6765 109.2454 109.748 108.1372 107.9513 109.0067 113.6763 110.1495 109.3239 108.0799 107.5472 107.877 121.925 122.2375 115.3977 119.3677 117.7317 122.8851 119.2239 117.6307 123.1294 119.3752 119.6869 120.937 119.1906 119.7908 121.0168 120.0087 119.9992 119.9886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 13 13 3 3 12 12 1 1 11 11 2 2 11 11 12 12 31 31 13 13 32 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 7 8 12 13 5 17 18 5 17 18 25 26 27 25 26 27 28 29 30 28 29 30 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 14 1 14 2 15 2 15 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 129.6094 10.5825 -111.4558 97.693 -90.2701 -80.1702 162.1413 44.4449 150.9976 33.3092 -84.3873 -67.041 172.7459 53.2838 62.2903 -57.9228 -177.3848 65.4896 -55.9666 -174.3374 -64.4951 174.0487 55.6779 71.8818 -169.4981 -55.0598 -168.9991 -50.3791 64.0593 -43.6476 74.9725 -170.5892 -56.01 -174.3151 66.0553 -172.4718 69.2232 -50.4065 62.5637 -55.7413 -175.371 -52.884 68.7467 -170.7677 62.2717 -176.0976 -55.612 -173.6073 -51.9767 68.5089 -4.8932 173.6437 -177.44 1.0968 4.8072 -173.6978 177.3284 -1.1767 178.3507 -1.311 -0.2087 -179.8704 -178.1647 1.356 0.3627 179.8834 -0.6806 -179.9992 178.9768 -0.3418 0.6067 179.9253 -178.9081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.0404999999999 AuxInfo=1/0/N:7,8,9,10,16,14,15,6,12,13,11,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:33ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s4;s4;s3;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.388790 0.000000 2.982867 2.937924 0.000000 5.281491 4.819484 3.057874 0.000000 3.595274 3.614695 1.498089 2.523789 0.000000 4.960547 3.668493 2.352753 1.498608 1.552161 0.000000 4.156864 3.550041 2.491118 3.829925 1.525085 2.530707 0.000000 3.159255 5.048882 2.414200 2.837519 1.518035 2.587790 2.528297 0.000000 5.030255 4.741641 2.942631 1.493153 3.147286 2.464842 4.596543 3.450138 0.000000 6.775524 5.652609 4.437330 1.495072 3.815368 2.452638 4.886698 4.177561 2.448474 0.000000 2.698325 2.697929 1.362292 4.411029 2.489217 3.543603 2.795008 3.325541 4.219994 5.757278 0.000000 1.711031 3.996398 2.417112 5.365083 3.373690 4.671067 3.607055 3.677404 5.099977 6.805479 1.407504 0.000000 3.996841 1.714886 2.397141 5.172099 3.390089 4.107361 3.311039 4.532481 4.978320 6.334524 1.409734 2.419619 0.000000 2.690998 4.509615 3.688198 6.709371 4.649897 5.922418 4.598319 5.016844 6.394690 8.122046 2.439643 1.397213 2.794976 0.000000 4.510910 2.695075 3.675488 6.554711 4.662474 5.486921 4.370843 5.676326 6.296478 7.729170 2.442827 2.800351 1.395167 2.429138 0.000000 3.988978 3.992122 4.169180 7.212583 5.169279 6.255663 4.909557 5.868038 6.902805 8.519539 2.811209 2.416541 2.412852 1.398134 1.399203 0.000000 5.749654 4.219861 3.302340 2.131707 2.173227 1.111556 2.600824 3.067290 3.401976 2.543444 4.357157 5.464124 4.804442 6.665797 6.134695 6.944004 0.000000 5.322419 2.802729 2.394303 2.188900 2.176499 1.113743 2.895129 3.481354 2.660539 2.887899 3.395696 4.705861 3.605331 5.829129 4.979434 5.935361 1.787062 0.000000 3.619003 3.921509 2.770885 4.681541 2.185639 3.496917 1.097535 2.798497 5.282881 5.860055 2.619051 3.042825 3.213435 3.869823 4.008425 4.277740 3.674708 3.826135 0.000000 4.916572 4.468557 3.448419 4.070388 2.173806 2.864194 1.096988 2.795077 5.110862 4.923663 3.875501 4.588109 4.385532 5.566646 5.401881 5.911598 2.517364 3.430324 1.759338 0.000000 4.847059 2.783447 2.782423 4.199364 2.192512 2.734438 1.096844 3.493348 4.883717 5.098729 2.898403 3.942737 2.919106 4.758006 3.950159 4.752278 2.750307 2.685662 1.766392 1.768858 0.000000 2.844104 5.336520 2.450650 2.811005 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2.126930 3.933577 2.692078 4.818562 4.050122 3.404383 1.105033 6.261540 7.341568 6.856641 8.665808 8.252419 9.064678 2.270685 3.359477 5.804572 4.579195 5.111779 3.967383 5.129957 3.588475 3.801372 3.662342 4.229409 1.801509 0.000000 7.501805 6.470384 5.179612 2.116725 4.612204 3.405546 5.838756 4.658457 2.660163 1.105329 6.528812 7.574969 7.156594 8.912710 8.554509 9.345339 3.535773 3.934998 6.743994 5.868106 6.117515 4.157196 5.734143 4.504900 3.073874 2.411496 3.659891 1.795652 1.786825 0.000000 2.872237 5.717640 4.624260 7.689697 5.637289 6.982325 5.536565 5.936425 7.449481 9.143834 3.468662 2.168822 3.897469 1.093561 3.442373 2.185364 7.714068 6.988477 4.694201 6.450645 5.768197 6.230740 5.259009 6.910450 7.830669 8.154877 6.422925 9.575579 9.492019 9.717858 0.000000 5.718365 2.872962 4.627818 7.160390 5.575452 6.176614 5.190712 6.813757 6.819115 8.329212 3.470088 3.901772 2.168812 3.442766 1.093468 2.186343 6.874424 5.494505 4.965822 6.189402 4.551500 7.230476 6.761559 7.643851 6.564656 7.796492 6.118431 8.233217 8.810096 9.124953 4.357486 0.000000 4.944783 4.945713 5.350150 8.363517 6.407986 7.460016 6.032901 7.227183 8.028841 9.719041 3.969054 3.427511 3.424885 2.175813 2.175912 1.094089 8.183702 7.087945 5.373801 7.019181 5.787721 7.624121 6.802876 8.157097 8.066810 8.891005 7.104765 9.872101 10.141936 10.425777 2.520886 2.522210 0.000000 0.5831376 0.3092802 0.2356763 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 46745 LenC2= 8682 LenP2D= 27513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.07D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1516.18561109278 -1516.27668799533 -0.091076902542 -1516.51555958744 -0.238871592110 -1516.50833061063 0.007228976805 -1516.53882637160 -0.030495760972 -1516.54021532254 -0.001388950934 -1516.54025161459 -0.000036292056 -1516.54026425328 -0.000012638689 -1516.54043769328 -0.000173440000 -1516.54043825179 -0.000000558507 -1516.54043832751 -0.000000075716 -1516.54043852931 -0.000000201807 -1516.54043853719 -0.000000007880 -1516.54043853788 -0.000000000689 -1516.54043853800 -0.000000000120 -1516.54043853800 0.000000000004 -1516.54043854 16 1.511781424232e+03 -6.434944126752e+03 1.976760158255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.53300964e-01 -1.86935597e-01 6.09612969e-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 33 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011608235 0.042250472 -0.021199678 0.027993324 -0.036848999 0.013086211 -0.002048983 -0.003525145 -0.010897984 0.001826296 -0.020934686 0.004649448 0.008054818 -0.006056899 0.004713726 0.011229987 0.012637626 0.002376370 -0.004689727 -0.000929431 0.006540861 0.015744711 0.009944065 -0.003625757 -0.005134196 0.018226683 -0.001909133 -0.001941846 0.017232135 -0.002529969 -0.006997424 -0.003174568 -0.001628263 -0.015413079 -0.029543739 0.012501731 -0.023751647 0.024157274 -0.009814285 -0.008176502 0.006004464 -0.002013318 -0.006059179 -0.007762974 0.003451133 -0.009312390 -0.001622543 0.000597033 0.001237132 0.002201186 -0.003612134 -0.000199592 0.000884675 -0.000743286 -0.003942030 0.003309054 -0.001246685 0.004954421 0.002780044 0.000958882 0.001179093 -0.004979430 0.001150934 0.000919716 -0.000896871 0.001514711 -0.005734805 0.001621141 0.003285492 0.003503267 -0.000248432 0.003287045 0.001469984 -0.010931695 0.001907621 0.003753825 -0.000081472 -0.002602338 0.005066691 -0.002076656 0.000713880 -0.002268653 -0.010809803 0.000115388 0.000573041 0.000183936 0.003083925 0.001101584 -0.000203838 -0.002257581 -0.000961548 0.001868224 -0.000803349 -0.000371154 -0.002159868 0.000941401 -0.003213367 -0.000513931 0.000007969 0.042250472 0.010144373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1516.56055416239 -1516.56060810829 -0.000053945900 -1516.56060725867 0.000000849626 -1516.56107661163 -0.000469352968 -1516.56107702941 -0.000000417780 -1516.56107698143 0.000000047978 -1516.56107735779 -0.000000376357 -1516.56107736582 -0.000000008032 -1516.56107736712 -0.000000001295 -1516.56107736723 -0.000000000114 -1516.56107736718 0.000000000048 -1516.56107737 11 1.510897118574e+03 -6.367785798630e+03 1.943740291139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 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 -100.712825 -100.709105 -18.776865 -13.980962 -9.989277 -9.977720 -9.976923 -9.969388 -9.930864 -9.930470 -9.929566 -9.915367 -9.904931 -9.892976 -9.891256 -9.872823 -9.191775 -9.188053 -7.017625 -7.014022 -7.003902 -7.003299 -7.000181 -6.999432 -0.953745 -0.828379 -0.820500 -0.796321 -0.756764 -0.731646 -0.678262 -0.674726 -0.629181 -0.623789 -0.619801 -0.570247 -0.556731 -0.536054 -0.509874 -0.464672 -0.451454 -0.441629 -0.420916 -0.414408 -0.413822 -0.399365 -0.397261 -0.389260 -0.366734 -0.365592 -0.359859 -0.350144 -0.346706 -0.337412 -0.333313 -0.321088 -0.320413 -0.317957 -0.313542 -0.306902 -0.301657 -0.286641 -0.279237 -0.276576 -0.269649 -0.228387 -0.226702 -0.219349 -0.151371 -0.058731 -0.057996 -0.044495 0.004072 0.041505 0.072215 0.088807 0.092316 0.108806 0.114449 0.120012 0.125069 0.126054 0.130902 0.134238 0.135673 0.148705 0.153041 0.159639 0.171589 0.171868 0.179508 0.189320 0.191900 0.203184 0.204514 0.212599 0.219079 0.222764 0.232053 0.233668 0.235550 0.249305 0.253554 0.262704 0.271495 0.280189 0.289258 0.302755 0.310170 0.323809 0.327663 0.331766 0.337056 0.343179 0.350739 0.355562 0.359222 0.365612 0.375905 0.381481 0.388501 0.389172 0.397456 0.403317 0.406232 0.415065 0.436370 0.444451 0.453060 0.463371 0.482949 0.502496 0.516869 0.527570 0.533178 0.543292 0.564775 0.588591 0.596261 0.630009 0.654225 0.661439 0.664730 0.682369 0.704480 0.719975 0.747843 0.758369 0.769098 0.806730 0.837067 0.861057 0.882860 0.887044 0.899386 0.919210 0.928145 0.935334 0.965948 0.983004 0.994914 1.000549 1.019713 1.034938 1.053897 1.071679 1.093167 1.098092 1.130776 1.134479 1.149017 1.151469 1.168582 1.176518 1.188135 1.212743 1.216044 1.231746 1.253322 1.310557 1.327459 1.335224 1.396234 1.427767 1.522246 1.820687 5.881191 5.884440 5.900057 5.912247 5.954368 5.957883 8.774879 8.872564 22.246027 22.496187 22.527634 22.547863 22.559732 22.607152 22.620298 22.630013 22.647575 22.663759 22.673246 22.755667 31.539165 41.594500 217.670462 217.784203 137.016874 137.016873 29.116517 22.050117 15.956360 15.955403 15.955497 15.961942 15.954825 15.954788 15.956032 15.957145 15.957854 15.955123 15.957418 15.955414 21.398217 21.398209 20.479055 20.478903 20.497428 20.497816 20.497426 20.498023 2.467977 1.756872 1.941015 2.564540 2.452584 1.551179 1.905740 2.118788 1.424511 1.423255 1.381872 1.683356 1.797902 1.537115 1.537753 1.393671 1.400275 1.407925 1.247107 1.218434 1.569562 1.276937 1.742171 1.231619 1.121380 1.068183 1.333906 1.314001 1.526456 1.257090 1.198731 1.602879 1.220881 1.539616 1.289530 1.297295 1.367211 1.604916 1.971057 2.324121 2.367024 1.929892 2.111167 1.861664 1.686137 1.645862 1.576084 2.704876 2.733248 2.237265 1.667299 1.392035 1.230174 1.398610 1.408158 1.306958 1.128764 1.213721 1.238324 1.211568 1.277088 1.183061 1.281821 1.248834 1.092504 1.253687 1.228451 1.394124 1.135103 1.291019 1.391619 1.338251 1.260381 1.416317 1.439146 1.360381 1.254385 1.512371 1.661392 1.662731 1.789845 1.405849 1.314572 1.540101 1.421357 1.556278 1.417287 1.499299 1.294835 1.478195 2.303608 1.724961 1.740146 1.525012 2.188429 1.833857 2.148997 2.448633 1.915758 2.277161 1.678644 2.285899 2.247242 2.105285 2.236831 2.239966 1.848401 2.197571 2.156456 2.475384 2.086324 1.983046 2.064678 2.799320 2.806472 2.055577 2.155507 2.593751 2.649014 2.908127 3.168858 2.748832 2.796320 2.740075 2.745996 2.982469 2.651363 2.902648 2.831196 2.939317 2.729986 2.925952 2.989808 3.011727 2.982212 3.050747 2.869523 2.876269 3.283818 2.918623 2.817443 2.723078 2.692119 2.803900 2.737666 2.665373 2.856865 2.876198 2.846421 3.095462 2.731050 2.734635 2.874393 2.850680 3.200537 2.758669 3.003466 2.992347 3.225045 3.046686 3.926537 5.472341 16.516957 16.516206 16.572790 16.573885 16.509238 16.508274 34.843621 34.900503 57.406704 57.409043 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-0.68477 0.08522 -0.27509 0.39648 1.30369 0.71734 0.51781 -0.38157 2.33137 1.79062 -0.14527 0.89699 -0.80246 0.33938 0.55029 0.37839 1.18752 -0.68367 0.13193 -0.39424 0.35974 -0.14573 0.18411 -0.00018 -0.75897 -0.49983 -0.54207 0.08063 0.67047 0.03543 -0.07272 0.44350 -0.18581 -1.00489 -0.28406 0.19572 0.24430 -0.16771 0.48582 1.85144 0.94625 -1.44370 2.44160 -0.26902 -0.47712 0.19548 -0.80924 -0.34050 -0.00317 0.26943 -0.88471 -0.00583 -1.43045 -0.10142 2.61188 0.15513 -0.33419 -0.01676 -0.01353 0.08843 -0.00592 -0.00937 -0.04521 -0.18842 0.00241 -0.08477 0.04295 -0.13187 0.00236 0.01228 0.00606 0.03700 -0.01384 -0.01442 0.03828 0.03881 -0.03754 0.00332 -0.01614 -0.04171 -0.00059 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97474 1.01004 1.09103 0.92525 1.80232 1.78481 1.80024 0.22694 0.22875 0.22795 0.92190 0.69475 0.88650 0.92731 0.62194 0.93085 0.74384 1.22401 0.97474 1.01005 1.08966 0.92764 1.79467 1.79114 1.80157 0.22768 0.22825 0.22781 0.82279 0.77528 0.90376 0.79861 0.73681 0.95908 1.13230 0.85941 0.93570 0.92213 0.97546 1.33057 1.12649 0.19356 0.45336 0.39633 1.15936 0.83099 0.82869 0.72926 0.89018 1.22240 0.90483 0.05426 0.42077 0.05819 1.17467 0.81377 0.75817 0.47017 0.79128 0.88823 0.76049 0.00555 0.01080 0.00124 1.17435 0.81409 0.73160 0.64737 0.86814 0.91725 0.84396 0.06824 0.20774 0.08936 1.17421 0.81423 0.72287 0.71865 0.91701 0.93551 0.87140 0.20714 0.22669 0.16091 1.17423 0.81425 0.72722 0.69721 0.92314 0.85669 0.93845 0.18068 0.13411 0.24513 1.17429 0.81432 0.73316 0.69987 0.95382 0.90087 0.82296 0.22155 0.19553 0.12241 1.17431 0.81433 0.73494 0.68195 0.80685 0.92394 0.93944 0.10014 0.21101 0.22949 1.17438 0.81395 0.76687 0.26245 0.80119 0.90398 0.83985 -0.03125 -0.22169 0.13022 1.17449 0.81386 0.74562 0.69762 0.93687 0.76613 0.83326 0.04122 0.01066 0.23257 1.17450 0.81387 0.74646 0.68946 0.87143 0.82082 0.84331 0.03986 -0.00383 0.24849 1.17438 0.81410 0.75431 0.52042 0.90616 0.92207 0.78922 0.03867 0.09502 0.22114 1.17438 0.81410 0.75417 0.52080 0.89190 0.93743 0.78944 -0.01565 0.15677 0.22182 1.17440 0.81418 0.75520 0.53038 0.94111 0.89146 0.77698 0.13524 -0.01882 0.21816 0.51416 0.28955 0.50903 0.27625 0.50915 0.25232 0.50873 0.26388 0.50928 0.25228 0.50634 0.23136 0.50997 0.27483 0.50871 0.29451 0.50906 0.30504 0.51402 0.27511 0.51048 0.21115 0.50926 0.30270 0.51458 0.26551 0.51325 0.26557 0.51071 0.23015 0.51081 0.23008 0.51378 0.24662 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 33 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.023164 -0.037405 -0.325326 -0.098928 0.325627 -0.362106 -0.748622 -0.691108 -0.638779 -0.616396 0.560054 -0.252312 -0.244360 -0.235501 -0.245142 -0.218304 0.196293 0.214722 0.238524 0.227388 0.238441 0.262302 0.215203 0.196774 0.185902 0.210875 0.278364 0.188045 0.219913 0.221183 0.259140 0.259103 0.239600 0.00000 -3.93420312e-01 -2.40465663e-01 7.72439077e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0000 -0.6112 1.9633 2.2865 -93.6234 -112.9625 -110.4592 1.2049 1.4178 1.6953 12.0583 -7.2808 -4.7775 1.2049 1.4178 1.6953 -10.7127 -1.3140 -1.6806 6.1812 -14.9787 0.0420 29.0752 3.6259 3.2695 6.8053 -3629.8943 -1681.2193 -683.4744 58.7792 -17.3054 59.4787 95.3753 -26.4708 112.4414 -931.7617 -795.6168 -400.5908 25.7731 -11.3953 17.3119 0 -1516.5610774 7.675E-9 1.991E-5 8.9650566,-5.4130753,-3.5519814,0.8958233,1.0540703,1.2603932 C01[X(C12H17Cl2N1O1)] -0.3934203 -0.2404657 0.7724391 @ 0.000004704 -0.000032117 0.000005603 -0.000023100 0.000004050 0.000021647 0.000071165 0.000014702 -0.000037717 -0.000037477 0.000011324 -0.000018365 -0.000041621 -0.000051514 -0.000016392 -0.000043160 0.000026898 0.000021212 0.000008742 0.000026986 -0.000007256 0.000002925 -0.000022508 -0.000021585 -0.000009987 -0.000055586 0.000028448 -0.000010375 -0.000023902 0.000002777 -0.000005786 0.000020223 0.000004295 0.000004161 -0.000008777 0.000005081 -0.000010521 0.000048710 -0.000021782 0.000002157 0.000047918 -0.000018536 -0.000006644 -0.000037619 0.000014564 0.000010420 -0.000000699 0.000004478 -0.000000226 0.000010852 0.000029993 0.000012371 0.000012285 -0.000000219 0.000021878 0.000011903 0.000003794 -0.000010208 -0.000004076 0.000012414 -0.000000092 0.000009722 0.000003658 -0.000000034 -0.000023801 -0.000023789 0.000024974 -0.000006871 -0.000013465 0.000001922 0.000013195 -0.000009935 0.000006452 0.000010498 0.000004624 0.000005452 -0.000012260 0.000007801 0.000002268 0.000004696 0.000008405 0.000005284 0.000006661 0.000009356 0.000005243 -0.000008679 0.000000308 0.000013474 -0.000014869 0.000001830 0.000006920 -0.000002682 -0.000005451 -0.000007366 0.000018270 0.000005948 -0.000003914 0.000007070 -0.000001746 245.0404999999999 AuxInfo=1/0/N:7,8,9,10,16,14,15,6,12,13,11,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:33ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s4;s4;s3;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000203448 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.0404999999999 0 1 AuxInfo=1/0/N:7,8,9,10,16,14,15,6,12,13,11,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:33ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s4;s4;s3;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11113.inp" -scrdir="/scratch/" chk=000203448-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 000203448 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000422 0.000092 0.085045 0.025521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562173e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.5873299624 210 476 210 69 69 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 33 33 33 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 0 245.0404999999999 AuxInfo=1/0/N:7,8,9,10,16,14,15,6,12,13,11,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:33ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s4;s4;s3;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.609597 0.000000 3.079573 3.084641 0.000000 5.635275 4.649588 3.100925 0.000000 3.831005 3.712702 1.552400 2.564924 0.000000 5.234740 3.707862 2.480355 1.477567 1.555053 0.000000 4.298918 3.704070 2.535708 3.879154 1.539169 2.535730 0.000000 3.538607 5.188643 2.474034 2.941934 1.534779 2.555496 2.552499 0.000000 5.577475 4.415488 3.067570 1.480184 3.272228 2.480705 4.667992 3.760003 0.000000 7.074215 5.630375 4.536812 1.476128 3.814657 2.459573 4.905111 4.100347 2.447512 0.000000 2.807086 2.808099 1.385758 4.443613 2.584458 3.644273 2.864802 3.507220 4.294991 5.845496 0.000000 1.817683 4.103804 2.458397 5.527622 3.535896 4.834297 3.702154 3.987673 5.360669 6.977129 1.425992 0.000000 4.101554 1.821336 2.461856 5.120212 3.481933 4.184942 3.414364 4.700746 4.875112 6.389198 1.425704 2.410399 0.000000 2.769231 4.624351 3.753890 6.853308 4.824288 6.083776 4.720917 5.347680 6.608530 8.288218 2.489289 1.408080 2.804084 0.000000 4.625163 2.770099 3.756960 6.524255 4.784257 5.573946 4.495193 5.905970 6.215724 7.792141 2.490891 2.808498 1.406910 2.445335 0.000000 4.091387 4.091875 4.256442 7.277562 5.333060 6.389634 5.048301 6.171154 6.973355 8.642541 2.874965 2.434222 2.431122 1.411635 1.411871 0.000000 5.943729 4.422970 3.420630 2.095377 2.140209 1.107830 2.635105 2.871143 3.388434 2.496143 4.487140 5.617555 4.979277 6.840094 6.318139 7.135767 0.000000 5.648519 2.809096 2.635850 2.166159 2.176113 1.116018 2.787231 3.496562 2.680997 2.961813 3.537716 4.892491 3.691319 5.996628 5.049728 6.057594 1.789431 0.000000 3.676210 4.112355 2.762259 4.736133 2.194910 3.505123 1.104131 2.842754 5.386009 5.874107 2.669413 3.105090 3.330827 3.989456 4.169957 4.443255 3.694060 3.754875 0.000000 5.059984 4.623426 3.488143 4.135473 2.166231 2.837820 1.104624 2.754084 5.192149 4.913139 3.951736 4.697720 4.500050 5.708237 5.543691 6.070774 2.489219 3.266652 1.781283 0.000000 4.978967 2.939763 2.854786 4.180084 2.203994 2.729854 1.103998 3.518954 4.835268 5.110134 2.956416 4.003605 3.014270 4.839929 4.047210 4.851001 2.854338 2.528163 1.796570 1.789223 0.000000 3.628841 5.521015 2.637973 2.638725 2.172378 2.816542 3.499248 1.100225 3.211715 3.833124 3.825404 4.274042 5.071426 5.676418 6.307228 6.556997 3.324775 3.768288 3.809651 3.787653 4.352945 0.000000 2.817329 5.585094 2.792791 4.006744 2.189048 3.519637 2.759059 1.102178 4.673180 5.201609 3.457481 3.547405 4.751903 4.823429 5.779721 5.803180 3.823889 4.341678 2.602790 3.008856 3.807466 1.800303 0.000000 4.537409 5.859666 3.443962 3.114995 2.169141 2.755948 2.864170 1.106305 4.251595 3.929405 4.483825 5.010996 5.570179 6.333440 6.790299 7.113271 2.641446 3.804401 3.303477 2.621465 3.836946 1.780005 1.798696 0.000000 6.291587 4.010907 3.539945 2.173079 3.843974 2.848935 5.044385 4.634856 1.119606 2.770763 4.579300 5.782910 4.833708 6.908981 6.125091 7.054388 3.717924 2.605904 5.823478 5.613681 4.965334 4.230884 5.538952 5.108139 0.000000 6.111622 5.472710 3.968106 2.119289 4.169228 3.418630 5.633414 4.343982 1.105372 2.677702 5.201209 6.129128 5.866077 7.390155 7.170657 7.846334 4.200930 3.738543 6.315925 6.088211 5.888959 3.575786 5.242142 4.762334 1.801629 0.000000 4.611846 4.039923 2.287869 2.121433 2.942878 2.690674 4.356979 3.431758 1.099765 3.397303 3.429843 4.383966 4.136222 5.616621 5.423308 6.054417 3.744358 2.871772 4.887197 5.053739 4.579824 2.875774 4.159868 4.176732 1.794993 1.795314 0.000000 7.750308 5.410329 4.962566 2.182477 4.346477 2.826288 5.270639 4.933670 2.802432 1.120598 6.161457 7.415929 6.464269 8.646597 7.833189 8.826676 2.843261 2.913926 6.302285 5.320214 5.242481 4.760184 6.022226 4.814331 2.660260 3.138347 3.809804 0.000000 7.348643 6.158436 4.971320 2.126930 3.933577 2.692079 4.818562 4.050123 3.404383 1.105033 6.261540 7.341568 6.856641 8.665808 8.252419 9.064678 2.270685 3.359478 5.804573 4.579196 5.111779 3.967384 5.129958 3.588475 3.801371 3.662342 4.229409 1.801509 0.000000 7.501805 6.470383 5.179611 2.116725 4.612204 3.405546 5.838756 4.658457 2.660164 1.105329 6.528812 7.574969 7.156594 8.912710 8.554508 9.345339 3.535774 3.934998 6.743995 5.868106 6.117515 4.157196 5.734143 4.504900 3.073874 2.411496 3.659891 1.795652 1.786824 0.000000 2.872237 5.717640 4.624260 7.689697 5.637289 6.982325 5.536564 5.936425 7.449481 9.143834 3.468662 2.168822 3.897468 1.093561 3.442373 2.185364 7.714068 6.988476 4.694201 6.450645 5.768197 6.230740 5.259009 6.910451 7.830669 8.154876 6.422925 9.575579 9.492019 9.717858 0.000000 5.718365 2.872962 4.627818 7.160390 5.575453 6.176614 5.190712 6.813757 6.819114 8.329212 3.470088 3.901772 2.168811 3.442767 1.093468 2.186343 6.874424 5.494504 4.965822 6.189402 4.551500 7.230476 6.761559 7.643851 6.564656 7.796491 6.118431 8.233217 8.810096 9.124953 4.357486 0.000000 4.944783 4.945714 5.350151 8.363517 6.407987 7.460016 6.032901 7.227184 8.028841 9.719042 3.969054 3.427512 3.424885 2.175813 2.175912 1.094090 8.183702 7.087945 5.373801 7.019181 5.787721 7.624122 6.802876 8.157098 8.066810 8.891005 7.104766 9.872102 10.141936 10.425777 2.520886 2.522210 0.000000 C12H17Cl2NO 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 0 245.0404999999999 AuxInfo=1/0/N:7,8,9,10,16,14,15,6,12,13,11,5,1,2,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:33ClClONCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s5;s5;s4;s4;s3;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5831376 0.3092802 0.2356763 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= 9591 NPrTT= 46745 LenC2= 8682 LenP2D= 27513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.07D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1516.22930150807 -1515.89126503034 0.338036477730 -1516.27747428801 -0.386209257676 -1516.36590924065 -0.088434952635 -1516.54887378912 -0.182964548478 -1516.55461465191 -0.005740862789 -1516.56048154427 -0.005866892358 -1516.56074577247 -0.000264228200 -1516.56079467010 -0.000048897626 -1516.56079706681 -0.000002396714 -1516.56111745544 -0.000320388628 -1516.56111772894 -0.000000273500 -1516.56111776117 -0.000000032235 -1516.56111808314 -0.000000321971 -1516.56111810659 -0.000000023445 -1516.56111810714 -0.000000000555 -1516.56111810717 -0.000000000023 -1516.56111810720 -0.000000000033 -1516.56111811 18 1.510896803983e+03 -6.367785031073e+03 1.943739779021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139751. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 2.99D+02 8.16D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 7.35D+01 1.68D+00. 99 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 4.59D-01 7.54D-02. 99 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 2.19D-04 1.91D-03. 60 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 2.62D-08 2.03D-05. 5 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 4.00D-12 1.91D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 1.13D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.13D-15 Solved reduced A of dimension 463 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.738 2.126 169.883 -2.700 2.582 105.787 332.347 -0.339 328.560 -5.110 12.599 164.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2239.400S Mon Nov 6 13:33:52 2017 -100.71286 -100.70910 -18.77685 -13.98095 -9.98928 -9.97773 -9.97693 -9.96939 -9.93087 -9.93048 -9.92957 -9.91537 -9.90493 -9.89299 -9.89125 -9.87282 -9.19181 -9.18804 -7.01766 -7.01401 -7.00394 -7.00333 -7.00017 -6.99942 -0.95374 -0.82838 -0.82051 -0.79633 -0.75677 -0.73165 -0.67826 -0.67473 -0.62918 -0.62379 -0.61981 -0.57025 -0.55674 -0.53606 -0.50987 -0.46468 -0.45146 -0.44163 -0.42092 -0.41441 -0.41382 -0.39937 -0.39727 -0.38927 -0.36673 -0.36560 -0.35986 -0.35015 -0.34671 -0.33741 -0.33331 -0.32110 -0.32041 -0.31796 -0.31355 -0.30690 -0.30166 -0.28664 -0.27924 -0.27659 -0.26964 -0.22839 -0.22670 -0.21935 -0.15137 -0.05874 -0.05800 -0.04450 0.00407 0.04151 0.07221 0.08881 0.09231 0.10881 0.11444 0.12001 0.12507 0.12606 0.13090 0.13424 0.13567 0.14872 0.15306 0.15964 0.17160 0.17186 0.17951 0.18932 0.19190 0.20317 0.20452 0.21260 0.21907 0.22278 0.23208 0.23367 0.23556 0.24930 0.25350 0.26272 0.27152 0.28016 0.28927 0.30275 0.31015 0.32382 0.32765 0.33179 0.33705 0.34315 0.35076 0.35557 0.35923 0.36560 0.37591 0.38143 0.38852 0.38917 0.39749 0.40331 0.40630 0.41507 0.43634 0.44445 0.45308 0.46335 0.48293 0.50253 0.51687 0.52759 0.53318 0.54330 0.56479 0.58859 0.59626 0.62999 0.65425 0.66148 0.66473 0.68237 0.70448 0.71994 0.74784 0.75834 0.76906 0.80670 0.83707 0.86105 0.88288 0.88705 0.89941 0.91921 0.92816 0.93533 0.96597 0.98299 0.99494 1.00055 1.01970 1.03493 1.05390 1.07168 1.09316 1.09809 1.13079 1.13448 1.14903 1.15148 1.16858 1.17651 1.18814 1.21274 1.21604 1.23174 1.25336 1.31055 1.32748 1.33524 1.39626 1.42776 1.52222 1.82070 5.88121 5.88444 5.90005 5.91223 5.95438 5.95788 8.77487 8.87256 22.24602 22.49618 22.52763 22.54785 22.55973 22.60715 22.62029 22.63001 22.64757 22.66375 22.67324 22.75566 31.53917 41.59452 217.67045 217.78419 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 33 Cl Cl O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.023196 -0.037406 -0.325444 -0.098847 0.325941 -0.362316 -0.748720 -0.691311 -0.638601 -0.616522 0.560375 -0.252333 -0.244640 -0.235515 -0.245046 -0.218334 0.196352 0.214766 0.238518 0.227410 0.238491 0.262302 0.215206 0.196777 0.185842 0.210825 0.278321 0.188073 0.219942 0.221217 0.259170 0.259087 0.239615 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 Cl Cl O N C C C C C C C C C C C C -0.023196 -0.037406 -0.325444 -0.098847 0.325941 0.048802 -0.044302 -0.017026 0.036387 0.012710 0.560375 -0.252333 -0.244640 0.023655 0.014041 0.021281 0.00000 3.67088334e-01 4.15640116e-01 7.08438420e-01 2.02738066e+02 2.12597155e+00 1.69882640e+02 -2.69997519e+00 2.58184088e+00 1.05787197e+02 -8.0315 -0.0008 0.0007 0.0015 11.5010 13.0094 27.5627 31.2560 51.3241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4958 31.0871 51.3163 69.0681 94.2426 140.4339 145.8732 176.5170 192.2837 199.2335 208.3616 210.8286 238.4481 251.4281 261.8248 294.5620 294.8636 320.6133 353.1474 376.7956 379.0338 383.9064 418.0893 444.3894 504.0016 509.6051 514.0992 532.1395 600.4879 662.1542 730.8292 744.3293 769.9194 798.1962 821.5389 851.6268 889.3453 899.3510 928.5239 958.9168 978.2226 1004.0044 1038.6224 1041.1520 1052.1197 1070.4555 1090.7812 1107.3008 1137.5895 1151.7032 1186.7150 1188.8253 1210.5374 1231.3632 1247.8761 1271.7207 1316.0588 1337.5840 1364.1511 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