Gaussian 09 GINC-KIMIK2065 CBGUSER 000270181 EM64L-G09RevD.01 17-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 321.6724999999998 0 1 AuxInfo=1/0/N:18,17,16,14,20,21,12,22,23,11,13,8,15,24,7,6,9,10,5,19,1,4,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s6;s4;s6;s8s11;s9s10;s7;s10;s8;s14;s16s17;s2s3s9;s15;s15;s20;s21;s1s22s23;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14427.inp" -scrdir="/scratch/" chk=000270181.chk nprocshared=4 mem=3GB #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 000270181 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 19 36 19 5 10 6 7 9 11 8 14 12 16 13 19 13 15 12 25 26 27 17 28 20 21 18 29 18 30 31 22 32 23 33 24 34 24 35 1.7255 1.3797 0.9974 1.2094 1.3746 1.3453 1.4275 1.4608 1.423 1.444 1.4142 1.4194 1.448 1.4195 1.3859 1.4879 1.4246 1.4824 1.3567 1.0973 1.0915 1.094 1.3821 1.0938 1.4052 1.4052 1.382 1.0891 1.4139 1.0892 1.0897 1.3963 1.0907 1.3968 1.0925 1.3973 1.09 1.3967 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 19 5 4 4 6 5 5 9 5 5 8 7 7 12 6 6 13 4 4 13 6 6 12 8 8 11 9 9 10 7 7 17 10 10 20 8 8 18 14 14 18 16 16 17 2 2 3 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 36 10 6 7 7 9 11 11 8 14 14 12 16 16 13 19 19 13 15 15 12 25 25 11 26 26 10 27 27 17 28 28 20 21 21 18 29 29 18 30 30 17 31 31 3 9 9 22 32 32 23 33 33 24 34 34 24 35 35 22 23 23 112.0501 119.3168 122.1385 117.8321 120.0294 117.264 118.9573 123.7785 118.8142 121.8076 119.3781 119.7044 119.4247 120.8709 120.1774 120.7527 119.0694 122.0586 117.4887 120.4522 121.0349 118.1016 120.8612 121.4572 117.712 120.8307 119.043 120.84 120.1161 120.3175 118.9679 120.7145 119.9219 119.9739 120.1036 120.3083 119.1884 120.5033 120.3003 120.3933 119.3063 120.2709 120.4761 119.253 118.7419 110.639 130.6191 120.1451 120.2453 119.6065 120.1556 119.7859 120.0572 118.7434 120.6461 120.6102 118.7268 120.6156 120.6572 118.905 118.9743 122.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 36 36 10 10 5 5 4 4 7 7 4 4 6 6 5 5 11 11 5 5 9 9 5 5 14 14 5 5 8 8 7 7 16 16 7 7 12 12 6 6 19 19 6 6 13 13 4 4 15 15 4 4 13 13 6 6 25 25 7 7 28 28 10 10 21 21 10 10 20 20 8 8 29 29 14 14 30 30 15 15 32 32 15 15 33 33 20 20 34 34 21 21 35 35 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 5 5 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 3 9 6 7 13 15 9 11 9 11 8 14 8 14 13 19 13 19 12 25 12 25 12 16 12 16 17 28 17 28 11 26 11 26 18 29 18 29 10 27 10 27 2 3 2 3 9 27 9 27 20 21 20 21 8 26 8 26 18 30 18 30 22 32 22 32 23 33 23 33 17 31 17 31 16 31 16 31 24 34 24 34 24 35 24 35 1 23 1 23 1 22 1 22 -0.2982 179.695 0.4869 -179.5265 -0.3352 179.9374 -0.4494 179.3766 179.5642 -0.6097 -179.5334 0.5963 0.4535 -179.4168 0.2656 -179.9811 -179.5513 0.202 0.3485 -179.1037 -179.8375 0.7102 -0.0322 179.9751 179.8413 -0.1514 179.9976 0.132 0.128 -179.7376 -0.2356 179.7094 179.757 -0.298 0.0717 -179.9471 -179.9209 0.0603 -0.1286 179.5339 -179.886 -0.2236 166.1301 -13.8778 -14.1138 165.8783 0.1609 -179.504 179.8804 0.2155 -135.1743 44.5558 45.0937 -135.1762 0.0763 -179.867 179.5135 -0.4298 -0.023 -179.9702 179.8402 -0.107 -179.6152 1.0298 0.655 -178.7 179.4618 -0.9525 -0.8086 178.7772 0.0338 179.9947 -179.9471 0.0138 -0.0588 179.9798 179.889 -0.0724 -0.083 -179.9121 179.2762 -0.553 0.3841 -179.826 -179.2005 0.5894 179.7645 -0.3477 -0.4062 179.4815 -179.9154 0.1969 0.2948 -179.5929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 14878 NPrTT= 76784 LenC2= 12387 LenP2D= 39457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00858 0.01527 0.01583 0.01660 0.01664 0.01695 0.01719 0.01734 0.01762 0.01955 0.01968 0.01982 0.01983 0.02009 0.02011 0.02030 0.02038 0.02076 0.02084 0.02085 0.02106 0.02110 0.02122 0.02132 0.02134 0.02144 0.02148 0.02207 0.02223 0.02247 0.02979 0.06039 0.14058 0.15302 0.15995 0.15999 0.16000 0.16000 0.16000 0.16003 0.16010 0.16020 0.16085 0.16102 0.19492 0.21970 0.22003 0.22410 0.22703 0.23322 0.23848 0.24251 0.24384 0.24678 0.24911 0.24995 0.25009 0.25035 0.25204 0.25539 0.27777 0.28836 0.33601 0.33972 0.34341 0.34375 0.34569 0.34643 0.34658 0.34801 0.34817 0.34849 0.34870 0.34909 0.34962 0.35430 0.36328 0.37655 0.38246 0.39532 0.39759 0.40175 0.41551 0.41617 0.41912 0.42470 0.43555 0.45139 0.45626 0.45906 0.46351 0.47061 0.47168 0.48164 0.48304 0.49411 0.49773 0.52047 0.54765 0.61451 0.93315 RFO step: Lambda=-5.42413701D-08. 1 2 0.00031813 0.00000005 0.00000005 0.00000004 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 R35 R36 R37 R38 R39 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 A59 A60 A61 A62 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.44409 2.65898 1.87968 2.37241 2.59210 2.57237 2.74005 2.76586 2.72780 2.72943 2.71799 2.69376 2.72740 2.70055 2.65612 2.82411 2.69499 2.81702 2.61673 2.06204 2.07236 2.05993 2.64937 2.06565 2.68708 2.68758 2.64658 2.07169 2.69503 2.06999 2.07011 2.66554 2.06798 2.66116 2.06603 2.66060 2.06659 2.66342 2.06697 1.88984 2.09443 2.14507 2.04706 2.09106 2.02942 2.07813 2.17563 2.08110 2.12223 2.07985 2.08016 2.08328 2.11975 2.08519 2.13084 2.06715 2.10869 2.04392 2.13054 2.10680 2.06927 2.10711 2.12909 2.06574 2.08835 2.10356 2.06553 2.11399 2.10427 2.06020 2.11871 2.13380 2.08503 2.06435 2.10495 2.07625 2.10199 2.10071 2.09378 2.08869 2.09331 2.09824 2.09164 2.09727 1.95603 2.22989 2.11437 2.10960 2.05912 2.11748 2.06155 2.10415 2.07450 2.10690 2.10178 2.07260 2.10890 2.10169 2.07879 2.08135 2.12304 -0.00223 3.14037 0.00359 -3.13720 -0.00381 -3.13616 -0.00177 3.13613 3.13899 -0.00630 -3.13382 0.00962 0.00856 -3.13119 0.00026 3.13726 -3.13740 -0.00040 0.00021 -3.13930 3.13777 -0.00174 -0.00478 3.13937 3.13502 -0.00402 -3.14030 0.00458 0.00313 -3.13518 -0.00134 -3.14096 3.13764 -0.00197 0.00193 -3.14098 -3.13705 0.00323 -0.00056 3.12552 -3.13773 -0.01165 3.13209 -0.00840 -0.01405 3.12865 0.00235 -3.12329 3.13423 0.00859 -2.98066 0.16044 0.17031 -2.97178 0.00369 -3.13991 -3.14004 -0.00045 -0.00009 -3.14081 3.13810 -0.00262 -3.13724 0.01887 0.00484 -3.12224 3.13498 -0.00535 -0.00708 3.13578 0.00112 3.14111 -3.13914 0.00085 -0.00207 3.14113 3.13866 -0.00133 0.00110 -3.13700 3.12858 -0.00951 0.00329 -3.13619 -3.13959 0.00411 3.13781 -0.00510 -0.00727 3.13301 -3.13997 0.00294 -0.00048 -3.14076 0.00003 0.00000 0.00000 0.00006 0.00005 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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0.00004 0.00002 0.00005 0.00000 0.00005 0.00000 0.00004 0.00000 0.00006 0.00002 -0.00008 -0.00003 -0.00002 0.00002 3.44428 2.65899 1.87969 2.37253 2.59222 2.57234 2.73999 2.76582 2.72777 2.72935 2.71807 2.69378 2.72735 2.70054 2.65608 2.82393 2.69507 2.81710 2.61677 2.06206 2.07235 2.05990 2.64936 2.06565 2.68715 2.68753 2.64657 2.07169 2.69502 2.06998 2.07011 2.66551 2.06795 2.66120 2.06604 2.66057 2.06658 2.66338 2.06695 1.88969 2.09441 2.14503 2.04708 2.09107 2.02948 2.07815 2.17555 2.08109 2.12226 2.07983 2.08014 2.08326 2.11979 2.08520 2.13077 2.06721 2.10870 2.04378 2.13066 2.10680 2.06932 2.10706 2.12909 2.06583 2.08826 2.10354 2.06557 2.11396 2.10428 2.06016 2.11874 2.13390 2.08494 2.06435 2.10496 2.07626 2.10196 2.10071 2.09376 2.08871 2.09332 2.09820 2.09166 2.09725 1.95609 2.22985 2.11439 2.10956 2.05914 2.11748 2.06165 2.10405 2.07443 2.10695 2.10180 2.07255 2.10892 2.10172 2.07875 2.08129 2.12314 -0.00228 3.14048 0.00341 -3.13707 -0.00392 -3.13591 -0.00148 3.13642 3.13897 -0.00632 -3.13408 0.00929 0.00859 -3.13123 0.00013 3.13707 -3.13754 -0.00059 0.00022 -3.13933 3.13778 -0.00176 -0.00481 3.13931 3.13504 -0.00402 -3.14025 0.00458 0.00312 -3.13524 -0.00132 -3.14091 3.13769 -0.00190 0.00193 -3.14098 -3.13707 0.00320 -0.00069 3.12539 -3.13780 -0.01172 3.13236 -0.00795 -0.01383 3.12904 0.00261 -3.12304 3.13411 0.00847 -2.98093 0.16002 0.17039 -2.97184 0.00367 -3.13994 -3.14001 -0.00044 -0.00010 -3.14083 3.13815 -0.00258 -3.13738 0.01870 0.00484 -3.12226 3.13509 -0.00524 -0.00712 3.13574 0.00110 3.14109 -3.13915 0.00084 -0.00204 3.14115 3.13869 -0.00131 0.00111 -3.13701 3.12862 -0.00949 0.00334 -3.13619 -3.13954 0.00411 3.13785 -0.00510 -0.00721 3.13303 -3.14004 0.00291 -0.00050 -3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.001402 0.000318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.818630e-08 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 R35 R36 R37 R38 R39 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 20 20 21 21 22 22 23 23 24 19 36 19 5 10 6 7 9 11 8 14 12 16 13 19 13 15 12 25 26 27 17 28 20 21 18 29 18 30 31 22 32 23 33 24 34 24 35 1.8225 1.4071 0.9947 1.2554 1.3717 1.3612 1.45 1.4636 1.4435 1.4444 1.4383 1.4255 1.4433 1.4291 1.4056 1.4945 1.4261 1.4907 1.3847 1.0912 1.0966 1.0901 1.402 1.0931 1.4219 1.4222 1.4005 1.0963 1.4261 1.0954 1.0955 1.4105 1.0943 1.4082 1.0933 1.4079 1.0936 1.4094 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 19 5 4 4 6 5 5 9 5 5 8 7 7 12 6 6 13 4 4 13 6 6 12 8 8 11 9 9 10 7 7 17 10 10 20 8 8 18 14 14 18 16 16 17 2 2 3 15 15 22 15 15 23 20 20 24 21 21 24 1 1 22 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 36 10 6 7 7 9 11 11 8 14 14 12 16 16 13 19 19 13 15 15 12 25 25 11 26 26 10 27 27 17 28 28 20 21 21 18 29 29 18 30 30 17 31 31 3 9 9 22 32 32 23 33 33 24 34 34 24 35 35 22 23 23 108.2798 120.0018 122.9033 117.2878 119.8089 116.2774 119.0678 124.6544 119.2385 121.5951 119.1664 119.1843 119.363 121.4526 119.4726 122.088 118.4389 120.8192 117.1078 122.0708 120.7109 118.5603 120.7287 121.9879 118.3584 119.6536 120.5253 118.3461 121.1225 120.5659 118.0407 121.3931 122.2579 119.4635 118.2785 120.6047 118.9602 120.4351 120.3618 119.9648 119.6733 119.9378 120.2201 119.842 120.1648 112.0721 127.763 121.1445 120.8714 117.979 121.3225 118.1183 120.5591 118.8603 120.7165 120.4228 118.7512 120.8308 120.4179 119.1061 119.2524 121.6414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 36 36 10 10 5 5 4 4 7 7 4 4 6 6 5 5 11 11 5 5 9 9 5 5 14 14 5 5 8 8 7 7 16 16 7 7 12 12 6 6 19 19 6 6 13 13 4 4 15 15 4 4 13 13 6 6 25 25 7 7 28 28 10 10 21 21 10 10 20 20 8 8 29 29 14 14 30 30 15 15 32 32 15 15 33 33 20 20 34 34 21 21 35 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 19 19 5 5 10 10 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 14 14 14 14 12 12 12 12 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 3 9 6 7 13 15 9 11 9 11 8 14 8 14 13 19 13 19 12 25 12 25 12 16 12 16 17 28 17 28 11 26 11 26 18 29 18 29 10 27 10 27 2 3 2 3 9 27 9 27 20 21 20 21 8 26 8 26 18 30 18 30 22 32 22 32 23 33 23 33 17 31 17 31 16 31 16 31 24 34 24 34 24 35 24 35 1 23 1 23 1 22 1 -0.1279 179.9297 0.2054 -179.7482 -0.2184 -179.6885 -0.1014 179.6867 179.8512 -0.3607 -179.5546 0.551 0.4903 -179.4042 0.015 179.7519 -179.7598 -0.023 0.0118 -179.8685 179.7808 -0.0995 -0.2739 179.8725 179.6232 -0.2305 -179.9262 0.2622 0.1793 -179.6324 -0.0768 -179.9635 179.7737 -0.113 0.1104 -179.9648 -179.7398 0.185 -0.0322 179.079 -179.7787 -0.6675 179.4558 -0.4812 -0.8048 179.2583 0.1348 -178.9515 179.5782 0.4919 -170.7792 9.1928 9.7578 -170.2702 0.2113 -179.9034 -179.911 -0.0258 -0.0052 -179.9554 179.8 -0.1501 -179.7504 1.0812 0.2773 -178.8911 179.6213 -0.3064 -0.4056 179.6667 0.0643 179.9722 -179.8594 0.0485 -0.1185 179.9732 179.8318 -0.0765 0.0628 -179.7369 179.2546 -0.5451 0.1885 -179.6902 -179.8855 0.2357 179.783 -0.2923 -0.4167 179.508 -179.907 0.1685 -0.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 321.6724999999998 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8.759148 6.594969 4.315971 8.590451 9.268286 5.230773 7.159751 2.825586 9.777358 8.368116 9.610625 7.655634 2.426729 2.424657 1.407927 1.409424 0.000000 11.064081 4.113843 2.153149 4.656722 3.476414 2.187191 3.970475 3.464347 2.796226 4.941716 1.091184 2.156907 4.187886 5.395554 6.423425 4.660724 6.205847 5.901342 2.718834 7.179122 7.329309 8.583070 8.708304 9.243715 0.000000 12.161730 6.507477 4.635273 5.324399 3.953644 3.452390 3.469395 2.188438 4.702525 6.151572 2.150039 1.096644 5.906077 4.654663 7.598262 2.721730 4.909192 4.116815 5.100909 8.656945 8.129435 9.992023 9.533436 10.363098 2.484894 0.000000 6.800182 2.259287 3.913596 3.411530 3.867981 3.441652 5.330906 6.190920 2.149130 2.197523 4.699455 5.892843 1.090067 6.170026 2.800592 7.590610 7.550797 8.178597 2.658614 2.713705 4.200536 4.061544 5.181147 5.103467 4.894206 6.834339 0.000000 7.724350 7.377941 7.193966 2.471860 2.720803 4.162114 2.166068 3.450025 5.064933 3.749736 4.929886 4.648539 4.890516 1.093097 4.289641 3.926679 2.181059 3.453911 6.528235 5.699789 3.810432 6.524442 4.945655 6.190367 6.004673 5.599193 5.880062 0.000000 12.511743 8.525375 6.933313 5.865651 4.682827 4.939057 3.463985 2.182033 6.372514 7.044648 4.107536 2.726592 7.277792 3.930006 8.299647 1.096291 3.445734 2.172278 7.157821 9.572538 8.420333 10.761116 9.740903 10.816913 4.805976 2.482027 8.330369 5.022899 0.000000 9.844933 9.541556 8.920357 4.890385 4.687185 5.953730 3.447733 3.935172 7.144170 6.222428 6.212476 5.378320 7.243874 2.167842 6.799977 3.435647 1.095390 2.186438 8.503890 8.207286 6.186675 8.962687 7.142698 8.477936 7.284662 5.987115 8.283683 2.518553 4.346827 0.000000 12.057780 10.006040 8.813911 6.170003 5.406646 6.242343 3.943160 3.452079 7.648087 7.516604 5.904043 4.671866 8.184205 3.441958 8.454939 2.169293 2.188316 1.095454 8.751317 9.845366 8.153800 10.814446 9.287432 10.546894 6.823102 4.820081 9.273941 4.357149 2.507216 2.513535 0.000000 4.945894 4.077123 5.943246 4.130591 5.091334 5.130416 6.459695 7.578463 4.055883 2.797680 6.508232 7.562298 2.708669 6.932387 2.194617 8.889871 8.327519 9.218017 4.692391 1.094325 3.444453 2.153026 3.922322 3.408197 6.844084 8.578059 2.059346 6.337500 9.758545 8.852257 10.289977 0.000000 4.974052 6.782380 7.480838 2.432037 3.709266 4.894587 4.239796 5.673147 5.020891 2.691466 6.171828 6.474264 4.105814 3.803012 2.164160 6.517066 4.973203 6.232764 6.450785 3.425028 1.093296 3.918775 2.178060 3.423465 7.070886 7.552240 4.713443 2.810272 7.589160 5.122814 7.149469 4.342370 0.000000 2.921334 6.466843 8.417246 5.875336 7.082955 7.412268 8.293799 9.570096 6.472644 4.730438 8.835816 9.773318 5.080802 8.425912 3.459479 10.767719 9.751645 10.851328 7.165985 2.182070 3.919173 1.093595 3.447887 2.176592 9.263327 10.831076 4.518280 7.597646 11.728367 10.044715 11.866451 2.482695 5.012345 0.000000 2.926208 8.465869 9.598448 4.865725 6.198530 7.285440 6.744489 8.179831 7.149231 4.696575 8.626951 8.994289 5.972895 6.146086 3.460394 8.943890 7.133722 8.494386 8.454526 3.922137 2.181352 3.447815 1.093791 2.178051 9.468142 10.075084 6.220924 5.073630 10.030867 7.008967 9.305893 5.015993 2.524662 4.346458 0.000000 9.830070 0.994683 2.354123 5.951020 5.714637 4.512695 7.015274 7.278759 3.259980 5.110512 4.966655 6.348367 3.685089 8.235788 6.006867 8.676292 9.465161 9.663595 1.961435 5.820237 7.387132 7.049763 8.398017 8.231504 4.431948 6.904883 3.219352 8.300455 9.073959 10.396991 10.712724 4.917698 7.775307 7.227780 9.436138 0.000000 0.3087703 0.1207742 0.0868906 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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 76784 LenC2= 12345 LenP2D= 39204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.56D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 253 253 253 254 254 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.90741297418 -1432.94351893855 -0.036105964372 -1433.15040335511 -0.206884416565 -1432.27057433476 0.879829020354 -1433.17086466838 -0.900290333624 -1433.26328363180 -0.092418963415 -1433.26513020229 -0.001846570489 -1433.26536261510 -0.000232412814 -1433.26547833551 -0.000115720410 -1433.26548358292 -0.000005247412 -1433.26544664704 0.000036935879 -1433.26545960233 -0.000012955283 -1433.26545503700 0.000004565331 -1433.26546001044 -0.000004973446 -1433.26546021507 -0.000000204624 -1433.26546021650 -0.000000001436 -1433.26546021669 -0.000000000187 -1433.26546021669 0.000000000000 -1433.26546021669 -0.000000000003 -1433.26546022 19 1.428293243627e+03 -7.195876796120e+03 2.416367233483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46982649e-01 -3.25065855e-01 -1.15091079e-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 34 35 36 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.043788833 0.013767236 0.000722126 0.027840577 -0.011155138 -0.008115443 -0.066624683 -0.024832408 0.013928998 -0.006184807 0.009282363 0.002560978 0.003800033 0.009583043 0.001121637 -0.011042282 -0.000634940 0.001118919 0.014695361 -0.002045917 -0.000333064 -0.013060987 -0.009434901 -0.000010954 -0.008648732 -0.010111685 -0.000135290 0.004845709 -0.004530118 -0.000119387 0.010622773 -0.023759618 -0.001671619 -0.012136890 0.020241090 0.000765928 0.014622667 0.003827515 -0.003214862 0.015107550 -0.003849240 -0.000193577 -0.012251424 -0.003904250 -0.000284471 -0.005323829 -0.007768578 -0.000200906 -0.003262260 0.011013370 0.000437708 -0.005192896 0.012141060 0.000466926 0.046669072 0.019156558 -0.008584851 -0.000398815 -0.006253418 -0.001724974 -0.004880248 0.005437070 0.003974493 0.002718601 -0.004413803 -0.005647920 -0.002324100 0.005107938 0.005452301 -0.020436862 -0.007145489 -0.000962301 0.000354608 0.004059295 0.000449413 -0.002976398 -0.001543166 -0.000088539 -0.002435375 0.000942957 0.000616572 0.000286508 -0.002227477 -0.000177590 -0.004504790 -0.001566884 -0.000018581 0.001569262 0.003865293 0.000095947 -0.003350519 0.002473305 0.000095726 -0.001071696 -0.002042615 -0.002084508 -0.001589649 -0.000275611 0.000150474 0.002361537 -0.000307883 -0.001569817 0.001646528 0.001597057 0.001521778 -0.003232379 0.005307989 0.001658730 0.066624683 0.011845040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.28162877209 -1433.28166039540 -0.000031623314 -1433.28166032127 0.000000074132 -1433.28166050838 -0.000000187111 -1433.28166059152 -0.000000083136 -1433.28166060020 -0.000000008688 -1433.28166060044 -0.000000000234 -1433.28166060049 -0.000000000050 -1433.28166060050 -0.000000000010 -1433.28166060 9 1.427212438100e+03 -7.154123375894e+03 2.396052541899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -100.707453 -18.823702 -18.782306 -14.013074 -10.056259 -9.974996 -9.965719 -9.961700 -9.956021 -9.944618 -9.933595 -9.933238 -9.929003 -9.928403 -9.927690 -9.927273 -9.926612 -9.921477 -9.920146 -9.918043 -9.916808 -9.916176 -9.913903 -9.911756 -9.186471 -7.012174 -6.998602 -6.998121 -1.031477 -0.949601 -0.887399 -0.816823 -0.802614 -0.775060 -0.770590 -0.747100 -0.719760 -0.697823 -0.689271 -0.681689 -0.658852 -0.636257 -0.599847 -0.585222 -0.569899 -0.564335 -0.545637 -0.536021 -0.505372 -0.496758 -0.473840 -0.464907 -0.448612 -0.443367 -0.432822 -0.425805 -0.421475 -0.417448 -0.409420 -0.398001 -0.396490 -0.392868 -0.389406 -0.386811 -0.379209 -0.368041 -0.361448 -0.354660 -0.343198 -0.341443 -0.333918 -0.324800 -0.314022 -0.312307 -0.305217 -0.294437 -0.289169 -0.281139 -0.272829 -0.262837 -0.249747 -0.245940 -0.229118 -0.226728 -0.219097 -0.204355 -0.123318 -0.090755 -0.065491 -0.056837 -0.054567 -0.019705 -0.017883 -0.001641 0.019048 0.027627 0.071488 0.082767 0.095972 0.100628 0.103308 0.109275 0.119580 0.123521 0.130761 0.133793 0.139906 0.143105 0.150769 0.154829 0.162132 0.174524 0.181448 0.186320 0.194940 0.201165 0.206344 0.209222 0.214236 0.225200 0.234654 0.235908 0.242411 0.245446 0.252864 0.259483 0.261948 0.265856 0.276282 0.278633 0.285043 0.291012 0.296005 0.296873 0.301454 0.306533 0.317622 0.322065 0.322465 0.335060 0.340709 0.343882 0.346331 0.350665 0.352791 0.356755 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97462 1.01032 1.08824 0.92839 1.78427 1.80089 1.80237 0.22872 0.22745 0.22785 0.68834 0.89970 0.91285 0.61027 0.92387 0.97744 1.13235 0.85939 0.95190 0.89448 1.15872 1.02188 1.26602 0.39110 0.25160 0.51574 1.13253 0.85915 0.97457 0.86766 1.09898 1.25448 1.02163 0.26435 0.39751 0.38269 1.15969 0.83029 0.87964 0.76465 0.94348 1.15815 0.83629 -0.08796 0.28316 0.27935 1.17435 0.81365 0.75926 0.45568 0.87584 0.92598 0.77661 0.09627 0.17568 0.22272 1.17434 0.81374 0.75177 0.47851 0.92652 0.90673 0.77087 -0.15704 -0.18304 0.20115 1.17433 0.81371 0.75148 0.48293 0.91230 0.91964 0.77885 -0.24943 -0.05409 0.21294 1.17435 0.81379 0.75482 0.46311 0.91967 0.92203 0.76896 -0.36216 -0.08955 0.20405 1.17432 0.81381 0.74860 0.47469 0.93819 0.87990 0.79256 -0.15236 -0.07903 0.23464 1.17437 0.81378 0.76494 0.40802 0.90434 0.90066 0.77107 -0.08439 0.06505 0.22508 1.17434 0.81395 0.74880 0.59585 0.89868 0.97450 0.75288 0.04223 0.16968 0.23188 1.17439 0.81392 0.75202 0.58321 0.94962 0.91593 0.74204 0.20840 0.10447 0.24371 1.17433 0.81382 0.74906 0.60466 0.94221 0.94133 0.74136 0.10176 0.09435 0.21849 1.17438 0.81396 0.75485 0.55040 0.96326 0.90853 0.74063 0.18840 0.06391 0.22372 1.17435 0.81381 0.75378 0.46177 0.90188 0.91154 0.79111 -0.14437 -0.20870 0.17724 1.17438 0.81398 0.75198 0.56087 0.93480 0.92023 0.75897 0.17422 0.09707 0.24773 1.17441 0.81411 0.75425 0.53637 0.91150 0.94114 0.75102 -0.04038 0.15033 0.24582 1.17442 0.81413 0.75553 0.53856 0.92375 0.93077 0.74785 0.04595 0.06795 0.23999 1.17464 0.81375 0.80228 0.26573 0.80678 0.90208 0.72740 0.07083 0.14825 0.17274 1.17437 0.81399 0.75125 0.56625 0.91268 0.92898 0.77249 0.03087 0.18314 0.23418 1.17439 0.81396 0.75495 0.55789 0.94039 0.91388 0.75410 0.10356 0.12908 0.21692 1.17437 0.81405 0.75113 0.53269 0.93816 0.89745 0.78367 0.11898 0.00050 0.21649 1.17438 0.81405 0.75164 0.53713 0.90533 0.93185 0.78138 -0.05951 0.15663 0.22405 1.17452 0.81395 0.75228 0.64869 0.77267 0.92421 0.83000 -0.04177 0.00931 0.22947 0.50762 0.19192 0.51491 0.24434 0.51212 0.21563 0.51212 0.21167 0.51567 0.23890 0.51570 0.25193 0.51566 0.25268 0.51746 0.25436 0.51030 0.21488 0.51162 0.23261 0.51152 0.23263 0.47065 0.13906 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 34 35 36 Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.053469 -0.443181 -0.253545 -0.046727 -0.276044 0.316458 0.257342 0.430924 0.174682 0.057077 -0.402791 -0.487708 -0.381357 -0.382031 0.367574 -0.434219 -0.238574 -0.238894 0.115535 -0.368200 -0.359130 -0.227493 -0.216938 -0.113334 0.300463 0.240749 0.272248 0.276210 0.245434 0.232369 0.231658 0.228188 0.274817 0.255774 0.255848 0.390286 0.00000 -6.00027108e-01 -2.67949471e-01 -3.44207351e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5251 -0.6811 -0.0875 1.6726 -144.8851 -125.1294 -149.8773 -15.8599 -2.6297 4.7224 -4.9212 14.8345 -9.9134 -15.8599 -2.6297 4.7224 -304.4923 -54.4079 -13.9032 -22.9539 -13.9754 -5.9460 -37.7092 -21.7271 -1.9742 7.1190 -10771.6618 -3408.0675 -239.5859 -640.6884 -51.3624 -451.2366 -134.9991 58.0841 -264.4099 -2433.7695 -1918.5315 -754.1676 -33.9408 -12.6706 -45.0911 0 -1433.2816606 6.166E-9 2.229E-5 -3.658756,11.0291175,-7.3703615,-11.791447,-1.9551409,3.5109616 C01 [X(C20H12Cl1N1O2)] -0.6000271 -0.2679495 -0.0344207 @ 0.000029917 0.000014594 -0.000006321 0.000012025 -0.000003468 0.000001294 -0.000059450 -0.000015148 -0.000003129 0.000072022 -0.000002481 -0.000008939 -0.000072079 -0.000034177 0.000030138 0.000016110 0.000022587 0.000003294 0.000026353 -0.000004866 -0.000012485 -0.000022591 -0.000015094 -0.000004428 0.000007047 -0.000028440 -0.000012729 -0.000033381 0.000025356 -0.000029492 0.000040141 -0.000010488 0.000002326 -0.000010136 0.000018239 0.000007204 -0.000033387 -0.000042507 0.000007165 -0.000009096 0.000015476 -0.000003481 0.000022641 0.000041304 0.000022062 0.000003138 0.000006565 0.000002428 0.000004159 -0.000002734 -0.000004945 -0.000001926 -0.000008051 -0.000004604 0.000051013 0.000055204 0.000046801 0.000031167 -0.000005020 -0.000008730 -0.000037014 -0.000043918 -0.000014355 0.000015389 -0.000005013 -0.000007949 0.000038862 0.000019542 0.000000110 -0.000072011 -0.000014110 -0.000005634 -0.000004660 -0.000011424 0.000005955 0.000003957 -0.000009456 0.000002255 -0.000006894 0.000011533 0.000009562 -0.000002698 -0.000003189 -0.000004328 -0.000001784 0.000000252 0.000000128 -0.000000946 -0.000001528 -0.000008146 -0.000004411 -0.000003182 -0.000006680 0.000001545 0.000011944 0.000008052 0.000005999 0.000012705 -0.000002640 -0.000001267 0.000004962 0.000000467 -0.000003036 0.000000118 -0.000011544 -0.000004718 0.000003914 0.000011318 321.6724999999998 AuxInfo=1/0/N:18,17,16,14,20,21,12,22,23,11,13,8,15,24,7,6,9,10,5,19,1,4,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s6;s4;s6;s8s11;s9s10;s7;s10;s8;s14;s16s17;s2s3s9;s15;s15;s20;s21;s1s22s23;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000270181 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6724999999998 0 1 AuxInfo=1/0/N:18,17,16,14,20,21,12,22,23,11,13,8,15,24,7,6,9,10,5,19,1,4,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s6;s4;s6;s8s11;s9s10;s7;s10;s8;s14;s16s17;s2s3s9;s15;s15;s20;s21;s1s22s23;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15154.inp" -scrdir="/scratch/" chk=000270181-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270181 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000224 0.000050 0.123530 0.028747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.732175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1897.5767423017 272 636 272 86 86 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 36 36 36 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 0 0 0 321.6724999999998 AuxInfo=1/0/N:18,17,16,14,20,21,12,22,23,11,13,8,15,24,7,6,9,10,5,19,1,4,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s6;s4;s6;s8s11;s9s10;s7;s10;s8;s14;s16s17;s2s3s9;s15;s15;s20;s21;s1s22s23;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.972373 0.000000 10.649542 2.308942 0.000000 6.847179 4.993614 5.222649 0.000000 8.211722 4.855849 4.473380 1.371683 0.000000 8.975652 3.764213 3.038850 2.478864 1.449973 0.000000 9.084413 6.212946 5.475192 2.421685 1.463628 2.520829 0.000000 10.499052 6.614469 5.371677 3.732713 2.503476 2.886974 1.438298 0.000000 8.397624 2.406987 2.471317 2.837750 2.457502 1.443488 3.809055 4.328569 0.000000 6.138462 4.117817 4.918342 1.361240 2.366807 2.840262 3.683072 4.868877 2.458796 0.000000 10.411276 4.447382 2.911411 3.770857 2.494705 1.444352 2.879307 2.473435 2.557512 4.281506 0.000000 11.065620 5.826131 4.229529 4.227959 2.857029 2.458948 2.485201 1.443278 3.806480 5.074623 1.384713 0.000000 7.019334 2.693466 3.683200 2.424044 2.778016 2.460838 4.241084 5.123560 1.405558 1.426126 3.815305 4.917573 0.000000 8.749743 7.374217 6.848262 2.839345 2.521973 3.834626 1.425478 2.469630 4.979424 4.199597 4.304378 3.784342 5.110942 0.000000 4.648118 5.027224 6.228433 2.434017 3.709113 4.330276 4.850059 6.159265 3.835933 1.490701 5.769907 6.510777 2.552179 5.021744 0.000000 11.452497 8.034604 6.686814 4.896858 3.809012 4.316035 2.475208 1.429068 5.757469 6.135036 3.777573 2.505540 6.513674 2.833736 7.323751 0.000000 9.869747 8.643612 7.893874 4.241196 3.802871 4.976272 2.455637 2.839802 6.236764 5.601581 5.141148 4.282935 6.481642 1.401989 6.383841 2.447221 0.000000 11.176622 8.937353 7.826461 5.101189 4.311198 5.173663 2.847747 2.457957 6.567726 6.439906 4.931252 3.784074 7.088821 2.453720 7.421846 1.400508 1.426148 0.000000 9.405375 1.407071 1.255426 4.330913 3.856962 2.570791 5.088571 5.319282 1.494452 3.813058 3.059661 4.443474 2.491911 6.358409 5.043288 6.722114 7.543931 7.703514 0.000000 4.104687 4.917701 6.568865 3.745260 4.909819 5.253571 6.160464 7.405052 4.417029 2.550843 6.687645 7.594812 3.013851 6.421186 1.421942 8.632557 7.790061 8.801776 5.319587 0.000000 4.104136 6.400842 7.424906 2.817485 4.185217 5.154311 4.987092 6.402027 4.970052 2.516042 6.534155 7.034722 3.825067 4.750958 1.422206 7.371500 5.987917 7.201728 6.294788 2.441463 0.000000 2.792893 6.197185 7.954172 4.897126 6.158030 6.623327 7.307643 8.620930 5.825690 3.843916 8.064088 8.916675 4.421660 7.373736 2.467031 9.778101 8.686582 9.810364 6.700786 1.410540 2.825621 0.000000 2.796170 7.436341 8.678122 4.223696 5.591723 6.542805 6.340930 7.768209 6.257124 3.819959 7.934662 8.439444 5.012972 5.963306 2.467404 8.674882 7.101260 8.391985 7.502654 2.828376 1.408225 2.459825 0.000000 1.822536 7.328873 8.889067 5.066446 6.421164 7.153735 7.364148 8.759149 6.594969 4.315971 8.590451 9.268286 5.230773 7.159750 2.825587 9.777358 8.368117 9.610626 7.655634 2.426729 2.424657 1.407927 1.409424 0.000000 11.064082 4.113843 2.153149 4.656722 3.476414 2.187192 3.970476 3.464347 2.796226 4.941716 1.091184 2.156907 4.187887 5.395554 6.423425 4.660724 6.205847 5.901342 2.718834 7.179123 7.329309 8.583070 8.708305 9.243716 0.000000 12.161730 6.507477 4.635273 5.324399 3.953644 3.452390 3.469395 2.188438 4.702525 6.151571 2.150039 1.096644 5.906077 4.654664 7.598262 2.721730 4.909192 4.116815 5.100908 8.656945 8.129435 9.992022 9.533437 10.363098 2.484894 0.000000 6.800182 2.259287 3.913595 3.411530 3.867981 3.441652 5.330906 6.190920 2.149130 2.197523 4.699455 5.892843 1.090067 6.170026 2.800591 7.590610 7.550798 8.178597 2.658614 2.713705 4.200536 4.061544 5.181148 5.103468 4.894207 6.834339 0.000000 7.724351 7.377941 7.193965 2.471860 2.720802 4.162113 2.166067 3.450025 5.064933 3.749736 4.929885 4.648538 4.890516 1.093096 4.289642 3.926678 2.181059 3.453911 6.528235 5.699789 3.810432 6.524442 4.945656 6.190368 6.004673 5.599192 5.880062 0.000000 12.511743 8.525375 6.933312 5.865651 4.682827 4.939056 3.463986 2.182032 6.372515 7.044647 4.107535 2.726591 7.277792 3.930006 8.299647 1.096292 3.445734 2.172278 7.157820 9.572538 8.420333 10.761115 9.740904 10.816913 4.805976 2.482027 8.330369 5.022898 0.000000 9.844933 9.541556 8.920357 4.890386 4.687186 5.953731 3.447733 3.935173 7.144171 6.222429 6.212476 5.378320 7.243875 2.167843 6.799978 3.435647 1.095390 2.186438 8.503890 8.207286 6.186675 8.962687 7.142699 8.477937 7.284662 5.987116 8.283683 2.518553 4.346827 0.000000 12.057780 10.006040 8.813911 6.170003 5.406646 6.242343 3.943159 3.452079 7.648087 7.516604 5.904042 4.671865 8.184205 3.441958 8.454939 2.169293 2.188316 1.095454 8.751316 9.845366 8.153800 10.814445 9.287432 10.546894 6.823102 4.820081 9.273941 4.357148 2.507216 2.513535 0.000000 4.945895 4.077123 5.943246 4.130591 5.091334 5.130416 6.459694 7.578463 4.055883 2.797680 6.508232 7.562298 2.708669 6.932387 2.194617 8.889871 8.327520 9.218017 4.692392 1.094326 3.444452 2.153025 3.922322 3.408197 6.844085 8.578059 2.059346 6.337500 9.758545 8.852257 10.289977 0.000000 4.974051 6.782381 7.480837 2.432038 3.709267 4.894588 4.239796 5.673147 5.020892 2.691467 6.171828 6.474264 4.105815 3.803012 2.164160 6.517066 4.973204 6.232765 6.450786 3.425028 1.093296 3.918775 2.178061 3.423465 7.070887 7.552240 4.713444 2.810273 7.589161 5.122815 7.149469 4.342370 0.000000 2.921334 6.466844 8.417245 5.875337 7.082956 7.412268 8.293799 9.570097 6.472645 4.730439 8.835816 9.773318 5.080803 8.425912 3.459479 10.767720 9.751646 10.851329 7.165986 2.182070 3.919174 1.093596 3.447888 2.176592 9.263328 10.831076 4.518280 7.597647 11.728367 10.044716 11.866452 2.482696 5.012346 0.000000 2.926208 8.465870 9.598448 4.865726 6.198530 7.285440 6.744488 8.179831 7.149232 4.696576 8.626951 8.994290 5.972895 6.146085 3.460395 8.943890 7.133723 8.494386 8.454526 3.922136 2.181353 3.447814 1.093792 2.178051 9.468142 10.075084 6.220924 5.073630 10.030867 7.008968 9.305893 5.015993 2.524662 4.346459 0.000000 9.830070 0.994683 2.354122 5.951019 5.714637 4.512695 7.015274 7.278759 3.259979 5.110512 4.966655 6.348367 3.685089 8.235788 6.006867 8.676292 9.465161 9.663595 1.961435 5.820237 7.387132 7.049763 8.398017 8.231504 4.431948 6.904883 3.219352 8.300455 9.073959 10.396991 10.712723 4.917699 7.775308 7.227781 9.436139 0.000000 C20H12ClNO2 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 0 0 0 321.6724999999998 AuxInfo=1/0/N:18,17,16,14,20,21,12,22,23,11,13,8,15,24,7,6,9,10,5,19,1,4,2,3/E:(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s5;s5;s7;s6;s4;s6;s8s11;s9s10;s7;s10;s8;s14;s16s17;s2s3s9;s15;s15;s20;s21;s1s22s23;s11;s12;s13;s14;s16;s17;s18;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087703 0.1207742 0.0868906 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= 14878 NPrTT= 76784 LenC2= 12345 LenP2D= 39204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.56D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 253 253 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.93968399385 -1432.92814562582 0.011538368026 -1433.13569694760 -0.207551321781 -1432.43045457524 0.705242372364 -1433.21537876025 -0.784924185010 -1433.27671532308 -0.061336562831 -1433.28113178732 -0.004416464243 -1433.28138431739 -0.000252530072 -1433.28147726849 -0.000092951094 -1433.28149091668 -0.000013648187 -1433.28161298350 -0.000122066823 -1433.28162526700 -0.000012283498 -1433.28161584015 0.000009426850 -1433.28162633127 -0.000010491126 -1433.28162684875 -0.000000517482 -1433.28162685111 -0.000000002358 -1433.28162685148 -0.000000000363 -1433.28162685151 -0.000000000033 -1433.28162685153 -0.000000000020 -1433.28162685 19 1.427212589377e+03 -7.154123568149e+03 2.396052609618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244282 IEndB= 244282 NGot= 402653184 MDV= 402499799 LenX= 402499799 LenY= 402425374 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.47D+03 2.16D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.48D+02 3.33D+00. 108 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.89D+00 1.84D-01. 108 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.55D-03 5.02D-03. 97 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 5.51D-07 4.96D-05. 24 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 7.52D-11 7.06D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.04D-14 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 555 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.703 25.494 317.249 1.564 3.416 88.355 870.822 56.434 688.250 5.870 11.061 136.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4901.700S 2018-03-17T09:44:07.000+01:00 -100.70745 -18.82369 -18.78231 -14.01307 -10.05626 -9.97500 -9.96571 -9.96171 -9.95603 -9.94462 -9.93359 -9.93324 -9.92901 -9.92840 -9.92769 -9.92728 -9.92661 -9.92147 -9.92014 -9.91804 -9.91681 -9.91617 -9.91390 -9.91176 -9.18647 -7.01217 -6.99860 -6.99812 -1.03148 -0.94960 -0.88740 -0.81682 -0.80261 -0.77506 -0.77059 -0.74710 -0.71976 -0.69782 -0.68927 -0.68169 -0.65885 -0.63625 -0.59985 -0.58522 -0.56990 -0.56434 -0.54564 -0.53602 -0.50537 -0.49676 -0.47384 -0.46491 -0.44861 -0.44337 -0.43282 -0.42580 -0.42147 -0.41745 -0.40942 -0.39800 -0.39649 -0.39287 -0.38941 -0.38681 -0.37921 -0.36804 -0.36144 -0.35466 -0.34320 -0.34144 -0.33392 -0.32480 -0.31402 -0.31231 -0.30522 -0.29444 -0.28917 -0.28114 -0.27283 -0.26284 -0.24975 -0.24594 -0.22912 -0.22673 -0.21910 -0.20436 -0.12332 -0.09075 -0.06549 -0.05684 -0.05457 -0.01971 -0.01788 -0.00164 0.01904 0.02763 0.07149 0.08277 0.09598 0.10064 0.10331 0.10927 0.11957 0.12351 0.13076 0.13379 0.13990 0.14310 0.15076 0.15481 0.16212 0.17452 0.18143 0.18631 0.19490 0.20115 0.20630 0.20922 0.21422 0.22516 0.23466 0.23588 0.24238 0.24540 0.25284 0.25953 0.26193 0.26586 0.27629 0.27864 0.28502 0.29101 0.29600 0.29686 0.30145 0.30651 0.31763 0.32206 0.32245 0.33508 0.34070 0.34385 0.34631 0.35065 0.35281 0.35677 0.35709 0.36301 0.36655 0.36985 0.37803 0.38041 0.38181 0.38956 0.40007 0.40163 0.40353 0.40521 0.40987 0.41256 0.41889 0.42473 0.42647 0.43573 0.43938 0.44703 0.45703 0.46801 0.47060 0.47443 0.48973 0.49924 0.50464 0.51412 0.52992 0.53109 0.54869 0.56338 0.57944 0.58340 0.58906 0.59696 0.59824 0.61276 0.62057 0.62493 0.63422 0.64710 0.65076 0.66734 0.67467 0.68449 0.69594 0.70383 0.71171 0.72075 0.73316 0.74179 0.77305 0.77947 0.78266 0.79543 0.80753 0.82194 0.83293 0.84845 0.87425 0.88577 0.90920 0.91960 0.92877 0.94254 0.94988 0.96640 0.98088 0.98653 1.00035 1.00849 1.02443 1.03750 1.05752 1.06893 1.08098 1.10896 1.11867 1.12951 1.15231 1.17742 1.18902 1.21061 1.22383 1.25019 1.26800 1.29623 1.30419 1.31398 1.36257 1.42670 1.43580 1.47561 1.48753 1.50264 1.60189 1.74104 5.87043 5.90264 5.90567 8.80728 22.22671 22.38732 22.44232 22.49391 22.49636 22.54288 22.55717 22.57090 22.58355 22.59444 22.65114 22.67885 22.68634 22.69221 22.71563 22.75289 22.75666 22.76428 22.78281 22.79202 31.55931 41.44990 41.53612 217.70939 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 34 35 36 Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.053408 -0.443179 -0.253547 -0.046573 -0.276347 0.316513 0.257452 0.430729 0.174640 0.057132 -0.402840 -0.487602 -0.381307 -0.381949 0.367712 -0.434162 -0.238605 -0.238830 0.115543 -0.368191 -0.359323 -0.227375 -0.216863 -0.113543 0.300523 0.240731 0.272254 0.276148 0.245421 0.232388 0.231630 0.228149 0.274841 0.255744 0.255814 0.390281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O N C C C C C C C C C C C C C C C C C C C C -0.053408 -0.052898 -0.253547 -0.046573 -0.276347 0.316513 0.257452 0.430729 0.174640 0.057132 -0.102317 -0.246871 -0.109053 -0.105801 0.367712 -0.188741 -0.006217 -0.007200 0.115543 -0.140043 -0.084483 0.028370 0.038952 -0.113543 0.00000 -6.18834583e-01 2.22757617e-01 8.82155268e-03 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