Gaussian 09 GINC-KIMIK2024 CBGUSER 000285024 EM64L-G09RevD.01 29-Mar-2018 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 295.0792999999998 0 1 AuxInfo=1/0/N:16,18,11,13,14,20,12,15,17,19,6,8,7,10,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:32ClClONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s6;s7;s8;s4;s10;s11;s1s12s16;s13;s2s15s18;s3s14;s11;s12;s4;s13;s14;s14;s15;s16;s18;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22727.inp" -scrdir="/scratch/" chk=000285024.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 000285024 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 14 15 15 16 16 18 18 20 20 17 19 20 32 9 14 23 9 10 7 8 11 9 12 10 13 15 16 21 17 22 18 24 20 25 26 19 27 17 28 19 29 30 31 1.7227 1.7262 1.4302 0.9823 1.4022 1.4881 1.0198 1.3373 1.3975 1.4164 1.4526 1.4231 1.4754 1.4153 1.4222 1.4188 1.4243 1.3799 1.0925 1.3815 1.091 1.3808 1.0924 1.5334 1.1221 1.1125 1.377 1.092 1.4119 1.0916 1.4138 1.0893 1.109 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 9 9 14 9 7 7 8 6 6 9 6 6 10 4 4 5 5 5 8 6 6 16 7 7 17 8 8 18 4 4 4 20 20 25 10 10 19 11 11 17 1 1 12 13 13 19 2 2 15 3 3 3 14 14 30 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 32 14 23 23 10 8 11 11 9 12 12 10 13 13 5 7 7 8 15 15 16 21 21 17 22 22 18 24 24 20 25 26 25 26 26 19 27 27 17 28 28 12 16 16 19 29 29 15 18 18 14 30 31 30 31 31 110.3896 119.4466 116.7444 114.7524 119.199 119.4663 118.8961 121.6376 117.5513 119.845 122.603 118.2806 123.0288 118.6906 118.1578 118.7372 123.0051 122.461 117.2081 120.3281 121.1277 118.9694 119.9028 119.3538 120.5903 120.054 121.1307 119.0854 119.7839 109.6582 108.9296 111.6068 109.5741 111.2615 105.7054 118.39 119.2304 122.3796 118.8788 121.2602 119.8609 119.5443 118.5591 121.8966 118.8798 121.2647 119.8554 119.3495 118.0697 122.5808 111.5429 102.7469 108.641 111.1512 113.0808 109.1479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 32 32 32 14 14 23 23 9 9 9 23 23 23 10 10 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 5 5 8 8 6 6 21 21 7 7 22 22 8 8 24 24 4 4 4 25 25 25 26 26 26 10 10 27 27 11 11 28 28 13 13 29 29 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 9 9 9 9 14 14 14 14 14 14 9 9 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 17 17 17 17 19 19 19 19 14 30 31 5 7 5 7 20 25 26 20 25 26 4 7 8 15 9 12 9 12 10 13 10 13 16 21 16 21 4 5 4 5 17 22 17 22 5 15 5 15 18 24 18 24 19 27 19 27 17 28 17 28 1 16 1 16 19 29 19 29 3 30 31 3 30 31 3 30 31 2 18 2 18 1 12 1 12 2 15 2 15 50.4141 169.5602 -74.8943 -9.3146 174.2075 -154.69 28.8321 164.9176 45.0092 -71.3264 -49.0517 -168.9601 74.7043 -174.0025 2.3147 -1.9716 178.6305 -0.2425 179.4634 179.806 -0.4881 0.5433 -179.4564 -179.5066 0.4937 0.1863 -179.8759 -179.7641 0.1737 175.0647 -1.2322 -4.6326 179.0705 0.5061 -178.9953 -179.8034 0.6952 0.5416 179.9212 -179.4587 -0.0791 -179.9287 0.1021 0.0716 -179.8976 179.4451 -0.6446 0.0337 179.9439 0.098 -179.9974 -179.8393 0.0654 179.8217 -0.2206 -0.6742 179.2835 -0.0185 -179.974 179.9505 -0.005 -81.1568 164.8212 41.6478 38.3571 -75.6649 161.1617 154.8851 40.8631 -82.3104 -179.9936 0.0216 0.0991 -179.8857 179.8759 -0.0822 -0.0301 -179.9882 179.9854 -0.0296 -0.0585 179.9265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9877 LenP2D= 31464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00260 0.00654 0.01046 0.01388 0.01579 0.01595 0.01676 0.01722 0.01751 0.01823 0.01950 0.01991 0.02011 0.02014 0.02021 0.02081 0.02092 0.02129 0.02131 0.02158 0.02164 0.02228 0.02244 0.02977 0.04370 0.05007 0.05395 0.05933 0.09150 0.11892 0.12764 0.13580 0.15502 0.15623 0.15954 0.15998 0.16001 0.16002 0.16042 0.16942 0.18502 0.21842 0.22417 0.22603 0.22689 0.23535 0.24490 0.24645 0.24959 0.24975 0.25001 0.25030 0.25081 0.26095 0.26476 0.28079 0.31394 0.32085 0.32533 0.32775 0.33100 0.33208 0.34201 0.34478 0.34535 0.34603 0.34645 0.34688 0.34833 0.35271 0.37807 0.38166 0.39366 0.39989 0.40169 0.41541 0.42122 0.43029 0.43389 0.44508 0.44724 0.45273 0.45863 0.47396 0.47506 0.48677 0.50020 0.51145 0.56630 RFO step: Lambda=-1.32154299D-07. 1 2 3 0.00125394 0.00000151 0.00000000 0.00000099 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D81 D82 3.44249 3.44581 2.76536 1.87602 2.63149 2.78833 1.92797 2.52714 2.63169 2.72079 2.76350 2.69832 2.78846 2.69457 2.72342 2.69251 2.69738 2.64659 2.06634 2.63847 2.06723 2.65060 2.06818 2.90821 2.08130 2.09835 2.63493 2.06416 2.67520 2.06645 2.68075 2.06599 2.08400 2.10601 1.88081 2.14989 2.05960 2.03615 2.08643 2.07718 2.06341 2.14253 2.05807 2.08952 2.13559 2.05005 2.16476 2.06835 2.05642 2.08195 2.14475 2.14911 2.04141 2.09258 2.12672 2.09281 2.06365 2.09074 2.12696 2.06533 2.12183 2.10238 2.05898 1.92664 1.86311 1.93595 1.93442 1.91875 1.88397 2.08152 2.06601 2.13565 2.07148 2.11182 2.09987 2.08308 2.07580 2.12429 2.06964 2.11249 2.10106 2.08294 2.06781 2.13244 1.95762 1.84582 1.93221 1.91425 1.92521 1.88580 0.76713 2.85317 -1.39154 -0.06759 3.08571 -2.90814 0.24516 2.41205 0.30829 -1.73993 -1.02684 -3.13061 1.10436 -3.13536 -0.00593 -0.02669 3.12929 -0.02868 3.10918 3.12439 -0.02094 -0.00049 -3.13394 3.12907 -0.00438 0.00761 -3.13734 -3.12205 0.01619 -3.12043 0.03349 0.02500 -3.10426 0.02025 -3.10224 -3.12524 0.03545 0.02959 -3.12679 -3.11968 0.00712 3.12843 -0.01055 -0.00494 3.13927 3.12332 -0.01617 -0.00437 3.13932 0.00656 3.14152 -3.13173 0.00323 -3.14085 -0.00584 -0.01768 3.11732 -0.00003 -3.14025 3.13901 -0.00121 -1.11255 3.12511 1.05003 0.94796 -1.09756 3.11054 3.02934 0.98381 -1.09127 -3.14128 -0.00075 -0.00188 3.13865 3.12742 -0.00761 -0.00758 3.14057 -3.13967 0.00298 0.00056 -3.13997 0.00005 0.00004 0.00002 -0.00004 -0.00003 0.00002 -0.00003 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00004 -0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 0.00002 -0.00003 0.00009 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00008 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00006 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -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 0.00001 0.00001 0.00001 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 -0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00032 0.00011 -0.00001 -0.00021 -0.00001 -0.00003 0.00006 -0.00008 0.00000 0.00006 -0.00006 0.00001 0.00000 0.00005 -0.00005 0.00007 0.00008 -0.00001 -0.00006 -0.00004 0.00005 -0.00001 0.00005 0.00006 0.00004 -0.00011 -0.00004 -0.00016 -0.00005 -0.00015 -0.00006 0.00001 -0.00005 0.00023 0.00021 0.00011 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00008 0.00006 0.00003 0.00000 0.00004 -0.00004 0.00005 -0.00004 -0.00001 -0.00014 0.00014 0.00000 0.00005 -0.00001 -0.00003 -0.00008 0.00013 -0.00011 -0.00005 0.00011 -0.00001 -0.00015 0.00009 0.00006 -0.00020 0.00002 0.00018 -0.00024 -0.00004 0.00028 -0.00019 0.00002 0.00017 -0.00020 -0.00009 0.00030 0.00000 -0.00020 -0.00003 0.00035 -0.00015 0.00005 0.00147 0.00176 0.00169 0.00050 0.00020 -0.00090 -0.00119 -0.00142 -0.00140 -0.00141 -0.00003 0.00000 -0.00002 -0.00017 0.00014 -0.00014 -0.00013 0.00002 0.00004 -0.00008 -0.00006 -0.00002 -0.00003 0.00008 0.00007 0.00009 0.00012 -0.00001 0.00001 0.00023 -0.00008 0.00021 -0.00010 -0.00003 -0.00011 -0.00001 -0.00009 0.00008 0.00007 0.00009 0.00008 -0.00006 -0.00006 -0.00006 -0.00007 -0.00005 -0.00007 -0.00004 -0.00006 -0.00005 0.00005 -0.00007 0.00003 0.00003 0.00008 0.00011 0.00016 0.00001 0.00000 0.00001 0.00001 -0.00029 -0.00026 -0.00044 -0.00020 -0.00018 -0.00036 -0.00017 -0.00014 -0.00032 -0.00004 -0.00002 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0.00008 0.00007 0.00015 0.00014 3.44288 3.44617 2.76540 1.87594 2.63131 2.78833 1.92788 2.52723 2.63163 2.72073 2.76362 2.69830 2.78856 2.69465 2.72340 2.69248 2.69749 2.64666 2.06633 2.63840 2.06715 2.65065 2.06817 2.90825 2.08130 2.09834 2.63483 2.06411 2.67503 2.06639 2.68062 2.06592 2.08402 2.10594 1.88131 2.15017 2.05996 2.03619 2.08645 2.07718 2.06347 2.14247 2.05808 2.08949 2.13561 2.05004 2.16468 2.06844 2.05633 2.08209 2.14471 2.14914 2.04146 2.09250 2.12675 2.09275 2.06369 2.09058 2.12708 2.06537 2.12186 2.10228 2.05904 1.92701 1.86299 1.93579 1.93427 1.91882 1.88396 2.08137 2.06615 2.13566 2.07128 2.11183 2.10005 2.08282 2.07576 2.12459 2.06941 2.11256 2.10122 2.08272 2.06769 2.13277 1.95766 1.84554 1.93215 1.91442 1.92522 1.88592 0.76913 2.85523 -1.38953 -0.06674 3.08633 -2.90994 0.24313 2.40913 0.30541 -1.74262 -1.02710 -3.13082 1.10433 -3.13565 -0.00598 -0.02686 3.12926 -0.02876 3.10913 3.12432 -0.02098 -0.00062 -3.13403 3.12894 -0.00447 0.00765 -3.13731 -3.12200 0.01622 -3.12002 0.03366 0.02539 -3.10411 0.02026 -3.10234 -3.12522 0.03537 0.02986 -3.12667 -3.11946 0.00721 3.12832 -0.01073 -0.00501 3.13912 3.12317 -0.01631 -0.00440 3.13931 0.00656 3.14157 -3.13172 0.00329 -3.14080 -0.00581 -0.01753 3.11746 -0.00003 -3.14032 3.13908 -0.00121 -1.11305 3.12482 1.04949 0.94745 -1.09787 3.10998 3.02875 0.98343 -1.09190 -3.14134 -0.00081 -0.00196 3.13858 3.12738 -0.00764 -0.00768 3.14049 -3.13958 0.00305 0.00071 -3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000020 0.007937 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040780e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 14 15 15 16 16 18 18 20 20 17 19 20 32 9 14 23 9 10 7 8 11 9 12 10 13 15 16 21 17 22 18 24 20 25 26 19 27 17 28 19 29 30 31 1.8217 1.8234 1.4634 0.9927 1.3925 1.4755 1.0202 1.3373 1.3926 1.4398 1.4624 1.4279 1.4756 1.4259 1.4412 1.4248 1.4274 1.4005 1.0935 1.3962 1.0939 1.4026 1.0944 1.539 1.1014 1.1104 1.3943 1.0923 1.4157 1.0935 1.4186 1.0933 1.1028 1.1145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 9 9 14 9 7 7 8 6 6 9 6 6 10 4 4 5 5 5 8 6 6 16 7 7 17 8 8 18 4 4 4 20 20 25 10 10 19 11 11 17 1 1 12 13 13 19 2 2 15 3 3 3 14 14 30 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 32 14 23 23 10 8 11 11 9 12 12 10 13 13 5 7 7 8 15 15 16 21 21 17 22 22 18 24 24 20 25 26 25 26 26 19 27 27 17 28 28 12 16 16 19 29 29 15 18 18 14 30 31 30 31 31 107.7626 123.1797 118.0064 116.6625 119.5438 119.0136 118.2248 122.7582 117.9189 119.7206 122.3601 117.4594 124.0315 118.5075 117.8243 119.2869 122.8852 123.1352 116.9639 119.8958 121.8523 119.9092 118.2382 119.7907 121.866 118.3346 121.5718 120.4573 117.9708 110.3886 106.7483 110.9219 110.8343 109.9363 107.9438 119.2624 118.3736 122.3639 118.6869 120.9981 120.3139 119.3515 118.9346 121.7128 118.5817 121.0366 120.3817 119.3436 118.4768 122.1796 112.1635 105.7575 110.7073 109.6783 110.3063 108.0487 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D81 32 32 32 14 14 23 23 9 9 9 23 23 23 10 10 9 9 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 5 5 8 8 6 6 21 21 7 7 22 22 8 8 24 24 4 4 4 25 25 25 26 26 26 10 10 27 27 11 11 28 28 13 13 29 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 20 20 20 9 9 9 9 14 14 14 14 14 14 9 9 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 17 17 17 17 19 19 19 14 30 31 5 7 5 7 20 25 26 20 25 26 4 7 8 15 9 12 9 12 10 13 10 13 16 21 16 21 4 5 4 5 17 22 17 22 5 15 5 15 18 24 18 24 19 27 19 27 17 28 17 28 1 16 1 16 19 29 19 29 3 30 31 3 30 31 3 30 31 2 18 2 18 1 12 1 12 2 15 2 43.9532 163.4744 -79.7294 -3.8727 176.7981 -166.6244 14.0464 138.2004 17.6634 -99.6906 -58.8336 -179.3706 63.2753 -179.6431 -0.3398 -1.5289 179.2952 -1.6435 178.1427 179.0143 -1.1996 -0.0283 -179.5616 179.2826 -0.2508 0.4359 -179.7561 -178.8802 0.9278 -178.7874 1.9191 1.4325 -177.861 1.1605 -177.7452 -179.0633 2.0311 1.6956 -179.1517 -178.7445 0.4082 179.2456 -0.6043 -0.2832 179.8669 178.9533 -0.9263 -0.2506 179.8698 0.3761 179.996 -179.4351 0.1849 -179.9573 -0.3347 -1.0132 178.6094 -0.0016 -179.923 179.8519 -0.0695 -63.7443 179.0556 60.1622 54.3143 -62.8858 178.2209 173.5682 56.3681 -62.5252 -179.982 -0.0431 -0.1074 179.8315 179.1881 -0.4359 -0.4345 179.9414 -179.8896 0.171 0.0324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.0792999999998 AuxInfo=1/0/N:16,18,11,13,14,20,12,15,17,19,6,8,7,10,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:32ClClONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s6;s7;s8;s4;s10;s11;s1s12s16;s13;s2s15s18;s3s14;s11;s12;s4;s13;s14;s14;s15;s16;s18;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.493543 0.000000 7.592146 9.131553 0.000000 5.393801 7.432879 3.115983 0.000000 6.436791 5.090671 4.687692 2.350396 0.000000 4.520111 5.975086 6.550023 3.745903 2.862231 0.000000 4.002414 6.757545 5.361300 2.476386 2.472752 1.416389 0.000000 5.972589 4.523129 6.827970 4.213113 2.471662 1.452554 2.477937 0.000000 5.222012 6.309599 4.279565 1.402246 1.337263 2.473083 1.475397 2.813692 0.000000 6.754368 4.002036 5.979903 3.633591 1.397516 2.467787 2.823193 1.422171 2.358969 0.000000 3.978261 6.856056 7.695613 4.919805 4.285038 1.423133 2.445310 2.510751 3.779910 3.784805 0.000000 2.687578 8.158877 5.569003 2.914065 3.762015 2.450414 1.415319 3.774913 2.535781 4.238420 2.808501 0.000000 6.858398 3.979163 8.157379 5.628017 3.743874 2.523820 3.796217 1.418833 4.229667 2.443990 2.972500 4.973135 0.000000 6.832311 7.498654 2.450964 1.488051 2.774583 4.969456 3.843419 5.113837 2.496437 4.170508 6.251933 4.394901 6.470969 0.000000 8.166601 2.684381 6.702111 4.755270 2.408733 3.781479 4.247124 2.469208 3.635924 1.424330 4.978232 5.662147 2.822582 4.945357 0.000000 2.699326 8.211020 7.839469 5.149661 5.120454 2.441281 2.821526 3.774526 4.295971 4.908850 1.379919 2.441956 4.352270 6.597043 6.203374 0.000000 1.722654 8.771067 6.859282 4.294152 4.886908 2.797535 2.414254 4.249967 3.784922 5.069963 2.404038 1.381502 5.172067 5.775433 6.470930 1.411866 0.000000 8.212789 2.697209 8.686143 6.387972 4.212856 3.783016 4.915599 2.438326 5.031095 2.816218 4.352987 6.195911 1.380809 6.981367 2.447760 5.732576 6.512176 0.000000 8.767476 1.726161 8.014079 5.994212 3.662127 4.248969 5.068762 2.797238 4.763650 2.406248 5.167352 6.458387 2.406447 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3.950353 2.889516 7.600764 2.786387 3.605231 5.617577 7.498861 8.569984 2.865561 2.509172 0.000000 0.3309938 0.1655564 0.1132610 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= 221 221 221 221 221 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 9890 LenP2D= 31464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 221 221 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1682.15775875509 -1682.20258408683 -0.044825331741 -1682.40231840987 -0.199734323039 -1682.35835074391 0.043967665960 -1682.47111786743 -0.112767123528 -1682.47666600827 -0.005548140831 -1682.47698564103 -0.000319632763 -1682.47715858578 -0.000172944752 -1682.47716598869 -0.000007402910 -1682.47722982701 -0.000063838320 -1682.47723006941 -0.000000242396 -1682.47723010581 -0.000000036406 -1682.47723038671 -0.000000280895 -1682.47723041394 -0.000000027235 -1682.47723041671 -0.000000002764 -1682.47723041680 -0.000000000091 -1682.47723041676 0.000000000035 -1682.47723041677 -0.000000000003 -1682.47723042 18 1.676955386356e+03 -7.254128889227e+03 2.248152676219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73487052e-01 1.17917394e+00 -6.32157043e-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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.040893510 0.022098978 -0.003460487 0.039584144 -0.022358724 0.003601110 -0.004647633 -0.007590525 0.024596813 0.012767239 -0.007958581 -0.004559805 -0.001694947 -0.002049769 0.001268676 0.009868027 0.005250544 0.000233575 -0.002776661 -0.012874035 -0.000807769 0.000966369 0.005819522 0.000615671 -0.004507805 0.001674292 0.004064266 -0.006415501 -0.011384843 -0.002408458 0.011593910 -0.003811761 0.001322920 0.000629606 -0.011165405 -0.000480821 -0.009872030 0.009006512 -0.000676376 0.004861700 -0.002368290 0.000384144 -0.014651403 -0.003083382 -0.001919641 -0.004288773 0.007928202 -0.000148961 0.022796812 -0.007150020 0.001871170 0.008560137 0.000169118 0.001028534 -0.014434210 0.016738486 -0.000888798 0.003501518 -0.009183889 -0.006579372 -0.001710575 0.002287425 -0.000193775 -0.002852577 0.001506103 0.000501040 -0.002929975 0.001033825 0.000511658 0.003394081 0.000509611 0.000445999 -0.008998506 0.005957144 -0.006735419 -0.000726796 0.002727866 -0.000105427 -0.000969672 -0.000029640 -0.000208454 -0.000334887 0.001542952 0.000024401 0.002693459 0.001300769 0.000361584 0.001266928 0.005842898 -0.004919312 -0.000943915 0.003006719 -0.009350493 0.001165446 0.006607903 0.002611807 0.040893510 0.009268356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1682.49235436205 -1682.49249791524 -0.000143553185 -1682.49249655072 0.000001364520 -1682.49249935945 -0.000002808732 -1682.49254049725 -0.000041137801 -1682.49253982730 0.000000669947 -1682.49254088390 -0.000001056597 -1682.49254103890 -0.000000155002 -1682.49254107056 -0.000000031655 -1682.49254107195 -0.000000001392 -1682.49254107208 -0.000000000131 -1682.49254107211 -0.000000000028 -1682.49254107 12 1.676187579481e+03 -7.230330835019e+03 2.236640489402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 V V V V V V -100.720537 -100.704358 -18.759235 -14.042878 -14.000422 -10.000140 -9.988781 -9.972947 -9.957950 -9.953903 -9.953011 -9.950963 -9.946707 -9.943153 -9.942273 -9.939046 -9.934717 -9.927832 -9.925417 -9.918630 -9.199528 -9.183376 -7.025328 -7.011540 -7.011189 -7.009112 -6.995482 -6.995022 -0.930750 -0.907891 -0.849661 -0.831228 -0.808119 -0.787090 -0.762423 -0.726598 -0.714817 -0.698143 -0.681926 -0.660875 -0.609991 -0.593523 -0.591220 -0.570827 -0.548996 -0.525849 -0.502527 -0.480005 -0.470565 -0.450191 -0.447280 -0.444679 -0.427682 -0.425156 -0.420762 -0.409547 -0.402813 -0.398381 -0.396051 -0.369069 -0.364580 -0.363822 -0.357330 -0.347137 -0.343131 -0.332820 -0.330207 -0.317090 -0.298797 -0.286701 -0.281790 -0.270231 -0.268603 -0.255131 -0.253289 -0.224922 -0.218558 -0.217389 -0.197778 -0.095558 -0.087424 -0.052555 -0.032776 -0.025535 -0.016083 0.009729 0.029550 0.050231 0.063401 0.078928 0.089542 0.102536 0.112406 0.117905 0.123618 0.124818 0.131433 0.135422 0.142644 0.157932 0.160984 0.164855 0.172184 0.178196 0.187662 0.198268 0.201679 0.207352 0.217936 0.230764 0.235804 0.244271 0.254041 0.260479 0.264551 0.268025 0.270806 0.276544 0.282509 0.297654 0.303200 0.308840 0.311494 0.321346 0.322516 0.329585 0.330017 0.339012 0.343092 0.350361 0.351543 0.355614 0.361499 0.371626 0.373620 0.380272 0.387428 0.389321 0.394120 0.398415 0.403847 0.418942 0.433338 0.436798 0.451079 0.467332 0.468970 0.475891 0.492962 0.503988 0.518463 0.521994 0.528916 0.536854 0.548014 0.553499 0.571837 0.596755 0.612341 0.615027 0.628301 0.634163 0.649032 0.657127 0.662921 0.674076 0.676189 0.685101 0.724629 0.728320 0.756401 0.767484 0.771784 0.773782 0.787513 0.812350 0.815613 0.840571 0.860839 0.879279 0.900887 0.902848 0.912650 0.932690 0.946613 0.958503 0.961882 0.968555 0.991733 0.999546 1.011527 1.018574 1.046395 1.067626 1.087713 1.111183 1.120260 1.142550 1.152593 1.171148 1.211555 1.212585 1.224805 1.269836 1.277468 1.292248 1.351186 1.404234 1.453211 1.474138 1.567991 1.628025 5.858374 5.873791 5.891370 5.894675 5.908255 5.910571 8.795477 8.821296 22.229989 22.413238 22.477304 22.486149 22.542393 22.557114 22.593212 22.599120 22.616012 22.653754 22.691484 22.700672 22.726844 22.760351 22.788252 31.501905 31.579531 41.477163 217.696834 217.726041 137.016873 137.016886 29.119044 22.045835 22.044967 15.955183 15.955869 15.956298 15.953855 15.959906 15.952900 15.953304 15.953251 15.954332 15.957867 15.953928 15.952621 15.954200 15.954561 15.953043 21.398142 21.398093 20.479072 20.497614 20.497632 20.479085 20.497453 20.497631 2.441786 1.903515 1.838247 1.882080 2.028550 2.231684 2.216611 1.672097 2.071012 1.683756 1.719264 2.042517 1.632017 1.616378 1.562850 1.665055 1.482375 1.506075 1.423058 1.614132 1.425516 1.544377 1.612457 1.301913 1.461969 1.300078 1.462802 1.363504 1.692152 1.538215 1.045763 1.502382 1.769831 1.198512 1.394614 1.292174 1.291642 1.724954 1.536909 1.496158 1.779300 2.393191 2.099193 2.385637 1.372851 1.659666 1.571886 2.013299 2.034041 1.646531 1.639763 1.531960 1.546975 1.499011 2.645320 1.616227 2.672799 1.852405 1.511823 1.531735 1.765029 1.388872 1.364226 1.312471 1.362643 1.379472 1.464708 1.580918 1.635102 1.860612 1.380498 1.289623 1.332469 1.171842 1.381583 1.322955 1.409169 1.728370 1.687126 1.363937 1.811513 1.437520 1.311109 1.515709 1.634453 1.351389 1.389929 1.344622 1.703163 1.441481 1.489066 1.794460 1.469398 1.852092 1.422504 1.794130 1.389486 1.785440 1.831678 1.473221 1.557281 1.970855 1.640282 1.784346 2.277240 2.275691 1.656420 2.062660 2.069449 2.129543 2.371237 1.741268 2.328207 2.217961 1.568160 2.301243 1.533324 2.555068 1.804867 2.623952 2.134925 2.473715 2.312738 2.316241 1.822424 1.851331 2.334077 2.174491 3.045032 2.505941 2.337524 2.307436 2.843656 3.375736 2.973000 3.163749 2.542340 2.528712 3.157725 3.098951 2.655873 2.288756 2.564382 2.692550 2.432377 2.625648 2.586057 2.588768 2.575928 2.443006 2.723278 2.672192 2.799037 2.820387 2.848226 2.963492 2.995414 2.733089 2.753341 2.855755 2.918206 2.886550 2.850326 2.896811 2.834703 3.015100 2.797791 2.726744 3.330739 3.553835 2.834002 3.037385 2.810896 2.931909 2.981530 2.870834 2.820995 2.737176 2.896375 3.045628 3.928375 2.931044 4.170423 4.713790 16.518477 16.519096 16.517364 16.577609 16.514171 16.579963 34.858760 34.872445 57.411065 57.404267 57.408672 57.410218 57.403319 57.401612 57.382815 57.414518 57.405698 57.403740 57.397595 57.399119 57.399342 57.386297 57.380174 80.070197 80.069774 105.852509 561.918252 561.947720 1.676187579481D+03 PT3390.300S 2018-03-29T05:08:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97471 1.01016 1.08909 0.92894 1.78630 1.79877 1.80240 0.22856 0.22754 0.22784 0.71417 0.87351 0.91335 0.64829 0.87761 0.97638 0.74383 1.22402 0.97462 1.01031 1.08839 0.92714 1.78765 1.79771 1.80217 0.22848 0.22766 0.22792 0.73120 0.85958 0.90983 0.67325 0.86326 0.97611 1.13237 0.85949 0.94867 0.90294 1.33581 1.08436 1.01396 0.52653 0.31314 0.31403 1.15912 0.83116 0.81508 0.74804 0.98277 0.95516 1.17556 0.16937 0.12725 0.45814 1.15962 0.83040 0.87265 0.75622 0.91204 1.14592 0.90375 -0.10307 0.31199 0.29630 1.17434 0.81375 0.75188 0.46580 0.91278 0.92101 0.77149 -0.21677 -0.14484 0.20698 1.17429 0.81379 0.74639 0.48854 0.91746 0.89717 0.80522 -0.25637 -0.02074 0.22060 1.17428 0.81379 0.74703 0.45612 0.91032 0.90983 0.80719 -0.13998 -0.18275 0.21656 1.17437 0.81392 0.77158 0.28982 0.86531 0.89962 0.78991 0.05857 0.15124 0.18817 1.17437 0.81380 0.76326 0.40037 0.88548 0.90985 0.78613 0.00104 0.07344 0.21453 1.17436 0.81399 0.75181 0.55584 0.93585 0.92155 0.76119 0.15384 0.06410 0.23650 1.17432 0.81396 0.74610 0.55710 0.93474 0.91148 0.78652 0.11589 0.02408 0.24042 1.17435 0.81400 0.75017 0.55927 0.91026 0.94210 0.76696 0.02223 0.17634 0.24071 1.17430 0.81426 0.73343 0.62707 0.95867 0.74780 0.93837 0.13687 0.05624 0.20238 1.17434 0.81398 0.75103 0.54408 0.89431 0.95426 0.77948 -0.01553 0.18702 0.21492 1.17438 0.81404 0.75342 0.53562 0.89976 0.95136 0.76451 -0.02606 0.16048 0.22237 1.17448 0.81393 0.74567 0.68307 0.79324 0.91612 0.82771 -0.02297 -0.00995 0.24197 1.17436 0.81406 0.74957 0.54056 0.94305 0.89514 0.78314 0.15520 -0.02598 0.23501 1.17451 0.81395 0.74941 0.68019 0.81025 0.89899 0.82173 -0.04113 -0.03818 0.24681 1.17442 0.81428 0.74428 0.59915 0.91337 0.95463 0.71438 0.13011 0.21269 0.04729 0.51674 0.24951 0.51508 0.26104 0.49934 0.19943 0.51780 0.26021 0.50375 0.20979 0.51113 0.27519 0.50830 0.20576 0.51086 0.22811 0.51156 0.23208 0.51475 0.26012 0.51428 0.30893 0.48524 0.16797 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 Cl Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.045460 -0.053117 -0.431295 -0.421661 -0.085832 0.343574 0.213644 0.287608 -0.002512 -0.022289 -0.369015 -0.304607 -0.356408 -0.389393 -0.297901 -0.249874 -0.163285 -0.264111 -0.116538 -0.304590 0.233752 0.223883 0.301230 0.221991 0.286461 0.213680 0.285943 0.261033 0.256361 0.225138 0.176800 0.346790 0.00000 -6.44927362e-01 1.09513276e+00 -8.62651142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6392 2.7835 -2.1926 3.9042 -136.5647 -128.1280 -135.9663 11.4798 8.2495 11.8753 -3.0117 5.4250 -2.4133 11.4798 8.2495 11.8753 -47.6043 24.1733 -13.4369 36.9440 14.8260 -31.3456 -3.1245 -1.3809 -39.0938 -29.6151 -7017.3560 -4067.8226 -337.6637 696.9590 -162.7021 501.5725 311.0092 -252.9715 151.1892 -1952.9916 -1247.5014 -847.8552 175.5446 41.7350 134.9558 0 -1682.4925411 7.326E-9 4.174E-5 -2.2391135,4.0333659,-1.7942524,8.5349386,6.1332913,8.8290048 C01 [X(C15H12Cl2N2O1)] -0.6449274 1.0951328 -0.8626511 @ -0.000046167 0.000013494 0.000000652 0.000035691 -0.000026613 0.000006110 0.000013593 0.000063574 -0.000030775 0.000074891 0.000066670 -0.000076384 0.000029560 -0.000019378 -0.000005252 -0.000072709 0.000004402 -0.000005488 0.000079790 0.000044890 0.000012548 0.000051743 -0.000045520 -0.000001043 -0.000075587 -0.000013357 0.000008677 -0.000040519 0.000044790 0.000013782 0.000013666 -0.000002616 0.000003279 -0.000115872 0.000029825 -0.000005548 -0.000003537 -0.000003874 0.000002881 -0.000069085 0.000003602 0.000013164 0.000071924 -0.000060141 0.000006873 -0.000077397 0.000034809 0.000000454 0.000158084 -0.000051524 0.000014771 0.000079177 -0.000021903 0.000016219 -0.000141546 0.000084368 -0.000021247 0.000000744 -0.000046456 -0.000047985 0.000000818 -0.000010716 0.000003492 0.000024318 0.000008604 0.000006028 0.000010745 -0.000034130 0.000024595 -0.000015483 -0.000004235 -0.000005355 -0.000001857 -0.000002570 -0.000001920 0.000017644 0.000010915 -0.000000484 0.000011631 0.000013153 -0.000000368 0.000007140 -0.000015102 0.000000292 -0.000017395 -0.000007406 -0.000005564 -0.000002950 -0.000018330 0.000010994 0.000021735 0.000001972 0.000024476 -0.000022790 -0.000041193 0.000038124 295.0792999999998 AuxInfo=1/0/N:16,18,11,13,14,20,12,15,17,19,6,8,7,10,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:32ClClONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s6;s7;s8;s4;s10;s11;s1s12s16;s13;s2s15s18;s3s14;s11;s12;s4;s13;s14;s14;s15;s16;s18;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000285024 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.0792999999998 0 1 AuxInfo=1/0/N:16,18,11,13,14,20,12,15,17,19,6,8,7,10,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:32ClClONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s6;s7;s8;s4;s10;s11;s1s12s16;s13;s2s15s18;s3s14;s11;s12;s4;s13;s14;s14;s15;s16;s18;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23407.inp" -scrdir="/scratch/" chk=000285024-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 000285024 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000059 0.039775 0.009739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.726113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.0102275819 240 552 240 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.0792999999998 AuxInfo=1/0/N:16,18,11,13,14,20,12,15,17,19,6,8,7,10,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:32ClClONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s6;s7;s8;s4;s10;s11;s1s12s16;s13;s2s15s18;s3s14;s11;s12;s4;s13;s14;s14;s15;s16;s18;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.760890 0.000000 7.353935 8.683239 0.000000 5.479878 7.513655 2.979522 0.000000 6.546363 5.184699 4.256106 2.337936 0.000000 4.655381 6.111792 6.086570 3.767934 2.879971 0.000000 4.119203 6.883450 4.939139 2.475247 2.471558 1.439777 0.000000 6.117153 4.650824 6.332473 4.232722 2.492094 1.462383 2.500787 0.000000 5.325051 6.415603 3.898709 1.392527 1.337303 2.497964 1.475591 2.840314 0.000000 6.880434 4.117011 5.479345 3.621980 1.392630 2.481772 2.825320 1.441170 2.358903 0.000000 4.096954 7.026854 7.222419 4.935270 4.306822 1.427891 2.460971 2.537160 3.799561 3.815186 0.000000 2.785933 8.297396 5.214743 2.920165 3.769062 2.478261 1.425904 3.806733 2.542226 4.250662 2.822184 0.000000 7.032940 4.097632 7.636779 5.652055 3.762386 2.549680 3.834484 1.424817 4.260720 2.463158 3.032474 5.025441 0.000000 6.887424 7.624221 2.491790 1.475519 2.825894 5.019859 3.859074 5.178975 2.522940 4.217201 6.289332 4.392959 6.538055 0.000000 8.297674 2.785866 6.197199 4.740007 2.404069 3.797095 4.252037 2.482952 3.635680 1.427392 5.016293 5.676844 2.832696 4.993782 0.000000 2.796069 8.398715 7.416592 5.172320 5.153042 2.472046 2.849013 3.821574 4.324004 4.952452 1.400515 2.455914 4.432644 6.626155 6.254914 0.000000 1.821686 8.940891 6.498047 4.315288 4.912861 2.833765 2.441496 4.295639 3.808748 5.103713 2.422592 1.396220 5.244592 5.788228 6.509467 1.415654 0.000000 8.404980 2.793579 8.161219 6.416447 4.238976 3.828748 4.966590 2.467831 5.070954 2.847925 4.434400 6.261761 1.402638 7.057717 2.462413 5.834115 6.602354 0.000000 8.938786 1.823447 7.499721 6.006600 3.680960 4.288383 5.105160 2.827474 4.791265 2.434622 5.236257 6.506860 2.425626 6.368025 1.394345 6.594168 7.118283 1.418593 0.000000 7.312600 8.799536 1.463365 2.475430 4.114171 6.121154 4.865070 6.396381 3.693198 5.480849 7.303174 5.117148 7.763656 1.538960 6.229651 7.473408 6.479655 8.302489 7.601598 0.000000 4.942185 6.814831 8.140587 5.907227 4.969214 2.188968 3.457800 2.778805 4.683010 4.202095 1.093459 3.915435 2.717717 7.202172 5.191503 2.146213 3.407264 4.069940 5.115335 8.264867 0.000000 2.877132 9.016985 4.695068 2.632862 4.143030 3.483026 2.208363 4.704605 2.811452 4.905834 3.915098 1.093930 6.000649 4.014260 6.302525 3.430630 2.143817 7.171594 7.272011 4.502877 5.007978 0.000000 4.798899 8.420555 3.357318 1.020240 3.242224 4.054851 2.635222 4.804081 2.077082 4.424357 5.009696 2.552808 6.223780 2.137542 5.637033 4.970680 3.903134 7.124756 6.847350 2.765729 6.054866 1.945554 0.000000 6.833463 4.939516 8.405007 6.340496 4.673212 2.810879 4.234679 2.192890 4.958190 3.463886 2.737853 5.213099 1.094435 7.363190 3.926801 4.083210 5.136420 2.145965 3.409746 8.556843 2.059131 6.264646 6.787924 0.000000 7.529253 6.699552 2.726297 2.080096 2.338264 4.970443 4.044988 4.822887 2.579948 3.651678 6.340342 4.872657 6.086025 1.101379 4.184543 6.890852 6.241097 6.417228 5.577773 2.187950 7.147035 4.700424 2.988711 7.007805 0.000000 7.265463 7.978849 3.440487 2.140160 3.385126 5.529490 4.392208 5.678919 3.127248 4.719196 6.770734 4.869972 7.008200 1.110401 5.428354 7.083385 6.231930 7.497751 6.784467 2.183288 7.674857 4.459125 2.546516 7.830110 1.788738 0.000000 8.960918 2.949011 5.896424 4.783178 2.593172 4.651608 4.846954 3.462271 3.928588 2.170817 5.956490 6.242283 3.924819 4.705268 1.092305 7.122809 7.221700 3.462111 2.183549 5.878356 6.220703 6.720282 5.754636 5.019029 3.754640 5.093858 0.000000 2.922235 9.160557 8.427658 6.240801 6.224550 3.465078 3.942464 4.710676 5.417499 5.937597 2.175935 3.441321 5.095464 7.701790 7.184205 1.093520 2.182332 6.487179 7.390265 8.512129 2.481184 4.320210 5.981468 4.539772 7.983400 8.141887 8.099324 0.000000 9.171437 2.916536 9.216789 7.501898 5.331729 4.723957 5.954990 3.461503 6.147631 3.941102 5.105205 7.194189 2.178052 8.148608 3.445983 6.493531 7.402667 1.093274 2.185504 9.389115 4.537258 8.146547 8.191551 2.479807 7.492557 8.575121 4.360285 7.015496 0.000000 8.393606 9.094020 2.057698 3.426472 4.775426 7.048201 5.848473 7.180740 4.575601 6.125787 8.287165 6.181779 8.505430 2.174300 6.682871 8.523343 7.555348 8.910253 8.070655 1.102804 9.218349 5.578360 3.775968 9.364085 2.542227 2.491275 6.165416 9.573536 9.986266 0.000000 6.883589 9.710610 2.129966 2.742135 4.795664 6.427660 5.059031 6.920179 4.104518 6.164667 7.479612 5.007562 8.328330 2.191075 7.057761 7.447739 6.306807 9.000207 8.412135 1.114451 8.504000 4.202356 2.605787 9.035032 3.110187 2.546629 6.800624 8.435493 10.091205 1.794364 0.000000 6.534830 8.311172 0.992748 2.518971 3.752475 5.249368 4.125542 5.591485 3.251956 4.894026 6.325268 4.382781 6.896631 2.548044 5.752095 6.501078 5.621426 7.522641 6.997544 2.003342 7.243394 3.950354 2.889517 7.600763 2.786386 3.605231 5.617577 7.498861 8.569984 2.865561 2.509172 0.000000 C15H12Cl2N2O 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 0 295.0792999999998 AuxInfo=1/0/N:16,18,11,13,14,20,12,15,17,19,6,8,7,10,9,1,2,4,5,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2/rA:32ClClONN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s7;s5s8;s6;s7;s8;s4;s10;s11;s1s12s16;s13;s2s15s18;s3s14;s11;s12;s4;s13;s14;s14;s15;s16;s18;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309938 0.1655564 0.1132610 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= 11628 NPrTT= 58424 LenC2= 9890 LenP2D= 31464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 219 220 220 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1682.19438910485 -1682.21556573304 -0.021176628194 -1682.40612583230 -0.190560099256 -1682.36196370361 0.044162128692 -1682.48613930571 -0.124175602104 -1682.49176435884 -0.005625053131 -1682.49225385293 -0.000489494084 -1682.49242519478 -0.000171341854 -1682.49244171843 -0.000016523650 -1682.49254006936 -0.000098350930 -1682.49254000838 0.000000060978 -1682.49254024619 -0.000000237804 -1682.49254051744 -0.000000271251 -1682.49254056659 -0.000000049156 -1682.49254056904 -0.000000002443 -1682.49254056921 -0.000000000174 -1682.49254056923 -0.000000000015 -1682.49254056922 0.000000000001 -1682.49254057 18 1.676187468415e+03 -7.230330396158e+03 2.236640159593e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205982. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 1.04D+03 1.61D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 1.80D+02 2.39D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.44D+00 1.66D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 1.91D-03 4.34D-03. 81 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 5.41D-07 6.27D-05. 18 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 7.78D-11 6.81D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 8.87D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.471 -1.057 231.496 -5.643 -16.207 89.436 696.011 8.121 453.028 -17.359 -41.825 141.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2585.600S 2018-03-29T05:19:56.000+02:00 -100.72054 -100.70437 -18.75924 -14.04288 -14.00042 -10.00014 -9.98878 -9.97295 -9.95795 -9.95390 -9.95302 -9.95097 -9.94671 -9.94315 -9.94227 -9.93905 -9.93472 -9.92784 -9.92542 -9.91863 -9.19953 -9.18338 -7.02533 -7.01154 -7.01119 -7.00912 -6.99549 -6.99503 -0.93075 -0.90789 -0.84966 -0.83123 -0.80812 -0.78709 -0.76243 -0.72660 -0.71482 -0.69814 -0.68193 -0.66088 -0.60999 -0.59352 -0.59122 -0.57083 -0.54900 -0.52585 -0.50253 -0.48001 -0.47057 -0.45019 -0.44728 -0.44468 -0.42768 -0.42516 -0.42076 -0.40955 -0.40282 -0.39838 -0.39605 -0.36907 -0.36458 -0.36382 -0.35733 -0.34714 -0.34313 -0.33282 -0.33021 -0.31709 -0.29880 -0.28670 -0.28179 -0.27023 -0.26861 -0.25513 -0.25329 -0.22492 -0.21856 -0.21739 -0.19778 -0.09556 -0.08743 -0.05256 -0.03277 -0.02554 -0.01609 0.00973 0.02955 0.05024 0.06340 0.07892 0.08954 0.10253 0.11236 0.11792 0.12361 0.12482 0.13144 0.13542 0.14264 0.15793 0.16098 0.16485 0.17219 0.17819 0.18765 0.19825 0.20166 0.20732 0.21791 0.23074 0.23577 0.24426 0.25403 0.26047 0.26451 0.26800 0.27076 0.27660 0.28251 0.29764 0.30320 0.30884 0.31148 0.32133 0.32251 0.32958 0.33001 0.33901 0.34309 0.35036 0.35155 0.35562 0.36150 0.37163 0.37361 0.38027 0.38740 0.38933 0.39410 0.39842 0.40384 0.41891 0.43335 0.43680 0.45108 0.46735 0.46897 0.47588 0.49298 0.50399 0.51845 0.52200 0.52893 0.53686 0.54798 0.55351 0.57181 0.59676 0.61232 0.61500 0.62829 0.63416 0.64903 0.65713 0.66292 0.67408 0.67617 0.68508 0.72463 0.72829 0.75642 0.76748 0.77182 0.77378 0.78751 0.81234 0.81560 0.84056 0.86085 0.87927 0.90089 0.90284 0.91265 0.93269 0.94661 0.95851 0.96187 0.96857 0.99172 0.99953 1.01151 1.01857 1.04640 1.06761 1.08771 1.11120 1.12022 1.14255 1.15257 1.17116 1.21153 1.21255 1.22478 1.26977 1.27748 1.29226 1.35120 1.40424 1.45321 1.47415 1.56803 1.62803 5.85836 5.87375 5.89136 5.89468 5.90825 5.91056 8.79547 8.82128 22.22999 22.41324 22.47731 22.48615 22.54239 22.55711 22.59321 22.59912 22.61601 22.65375 22.69148 22.70067 22.72684 22.76035 22.78825 31.50191 31.57953 41.47716 217.69683 217.72603 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 Cl Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.045462 -0.053128 -0.431288 -0.421664 -0.085807 0.343464 0.213536 0.287525 -0.002392 -0.022374 -0.368954 -0.304496 -0.356325 -0.389476 -0.297840 -0.249882 -0.163252 -0.264092 -0.116527 -0.304565 0.233768 0.223883 0.301228 0.221968 0.286450 0.213712 0.285914 0.261028 0.256355 0.225131 0.176788 0.346776 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 Cl Cl O N N C C C C C C C C C C C C C C C -0.045462 -0.053128 -0.084512 -0.120437 -0.085807 0.343464 0.213536 0.287525 -0.002392 -0.022374 -0.135186 -0.080613 -0.134358 0.110686 -0.011926 0.011146 -0.163252 -0.007737 -0.116527 0.097354 0.00000 1.03461977e+00 -8.44569245e-01 -7.58720215e-01 3.50471103e+02 -1.05704839e+00 2.31496083e+02 -5.64317791e+00 -1.62071833e+01 8.94358001e+01 -8.0804 -4.0548 -0.0016 0.0011 0.0019 2.4200 21.0132 36.4292 43.2161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9911 36.4137 43.2024 82.2945 92.9553 108.6498 120.0527 129.9672 179.1698 221.9030 232.2800 236.8028 266.1735 288.5386 325.4155 349.0337 369.5254 374.7771 382.2623 410.7226 438.8426 461.9544 476.4140 512.9613 536.2282 551.4113 560.3315 590.1999 602.4636 650.4076 671.1903 710.2379 724.2550 728.3784 769.9757 810.4258 821.1492 833.9912 849.6387 859.3431 883.2071 890.6129 919.8098 942.9520 964.4483 986.3193 1004.9411 1051.9435 1067.5642 1086.3577 1095.7992 1116.6140 1140.9846 1150.5319 1185.0158 1211.7772 1237.6991 1263.6221 1270.2878 1290.7841 1310.2035 1316.9308 1346.0420 1367.2831 1379.6110 1389.8136 1402.9654 1423.9400 1448.8483 1453.9520 1468.1791 1473.9669 1509.7793 1529.3908 1553.4467 1578.7722 1604.7288 1609.6545 2923.8357 2967.6258 3074.2643 3095.7456 3144.4527 3152.1209 3157.2762 3176.0621 3178.3692 3183.0366 3531.5584 3562.7208 6.0207 10.4497 6.2135 5.0961 5.5656 3.1306 11.7869 5.2949 3.8797 4.9801 7.8023 9.0996 2.8580 5.6431 3.1014 4.3332 2.1599 7.2546 3.0416 2.3254 3.0539 4.2572 3.4592 1.9876 3.3997 2.3994 7.3323 4.6873 6.0927 7.1466 5.6026 6.1347 4.0242 6.9129 2.0645 1.4312 6.0820 1.9804 2.9071 1.7816 1.8096 1.5188 4.5991 1.3679 1.3443 6.7725 2.9879 3.6766 1.9400 2.1047 2.1237 2.8317 1.6337 1.3939 1.4706 1.2788 1.4856 1.4661 2.7953 2.5056 1.3178 1.5693 1.6502 2.8867 1.2883 5.2100 4.7398 5.5351 3.0172 2.6495 1.1387 1.1333 2.3905 3.4006 6.9686 9.5543 6.7011 6.7975 1.0715 1.0698 1.0917 1.0927 1.0884 1.0914 1.0871 1.0963 1.0968 1.0934 1.0655 1.0758 0.0016 0.0082 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