Gaussian 09 GINC-KIMIK2028 CBGUSER 000249677 EM64L-G09RevD.01 3-Feb-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:23,16,17,24,21,11,14,22,15,9,10,19,18,12,6,5,8,20,7,13,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s5;s7;s6;s4s10;s2s3s8;s8;s9s12;s11;s14s16;;s4s18;s1s18;s18;s20;s21;s22s23;s9;s10;s11;s14;s15;s16;s17;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25333.inp" -scrdir="/scratch/" chk=000249677.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 000249677 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 5 6 6 7 8 8 9 9 10 10 11 11 12 14 14 15 16 16 17 18 18 18 19 20 21 21 22 22 23 23 24 20 7 13 13 12 19 6 7 9 8 11 10 13 14 15 25 12 26 16 27 15 17 28 29 17 30 31 19 20 21 32 22 23 33 24 34 24 35 36 1.726 1.373 1.4284 1.2017 1.4225 1.2926 1.4569 1.4103 1.4134 1.4121 1.4114 1.4042 1.4642 1.4106 1.3846 1.093 1.3979 1.0887 1.3899 1.0896 1.419 1.3885 1.0944 1.0896 1.4063 1.0915 1.0887 1.4808 1.4044 1.4057 1.1057 1.3955 1.3973 1.0941 1.3986 1.0904 1.3987 1.0901 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 6 6 7 5 5 8 2 2 5 6 6 13 5 5 15 7 7 12 6 6 16 4 4 10 2 2 3 8 8 17 9 9 12 11 11 17 14 14 16 19 19 20 4 4 18 1 1 18 18 18 23 20 20 24 21 21 24 22 22 23 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 13 19 7 9 9 8 11 11 5 10 10 13 14 14 15 25 25 12 26 26 16 27 27 10 15 15 3 8 8 17 28 28 12 29 29 17 30 30 16 31 31 20 21 21 18 32 32 18 22 22 23 33 33 24 34 34 24 35 35 23 36 36 121.2297 123.8141 119.0074 123.8105 117.1819 118.5091 122.7505 118.7404 122.5009 114.5139 122.9832 121.4493 120.3733 118.1774 121.3446 118.9875 119.6679 117.951 119.612 122.4243 120.3653 119.6526 119.9821 121.0296 118.1227 120.6113 112.3742 117.3029 130.3228 120.1116 119.0298 120.8587 119.9237 120.8023 119.268 120.6948 119.8904 119.4148 119.7146 120.3833 119.9021 120.7847 121.0509 118.1624 118.9375 125.6563 115.4062 119.7985 118.2506 121.948 120.4565 119.2543 120.288 118.9463 120.4364 120.6172 120.3115 119.7262 119.962 120.1715 119.7241 120.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 19 19 12 12 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 2 2 5 5 6 6 14 14 6 6 13 13 5 5 25 25 7 7 26 26 6 6 27 27 4 4 10 10 8 8 28 28 11 11 30 30 20 20 21 21 19 19 21 21 19 19 20 20 1 1 18 18 18 18 33 33 20 20 34 34 21 21 35 35 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 13 13 12 12 19 19 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 10 3 8 10 15 18 32 8 11 8 11 2 10 2 10 15 25 15 25 13 14 13 14 16 27 16 27 12 26 12 26 2 3 2 3 17 28 17 28 12 29 12 29 4 15 4 15 17 30 17 30 9 29 9 29 16 31 16 31 14 31 14 31 4 32 4 32 1 22 1 22 23 33 23 33 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 36 -0.1703 -179.6664 179.8881 -0.0546 70.4324 -115.1215 -178.4146 1.6615 -0.2201 179.7789 179.9626 -0.0384 0.3102 179.7637 -179.8604 -0.407 179.8956 -0.0778 0.0752 -179.8982 0.0027 179.9788 -179.9963 -0.0202 -179.9841 -0.0416 0.0149 179.9574 -179.7641 -1.0304 0.7426 179.4763 0.1347 -179.7957 -179.8419 0.2277 0.0218 -179.9758 179.9987 0.001 -0.0997 -179.21 179.8735 0.7633 173.5609 -0.7473 -5.1348 -179.443 -0.0111 179.9771 -179.9534 0.0349 -174.0235 5.1004 0.4469 179.5707 -0.0176 -179.9982 179.98 -0.0007 0.0124 179.9931 -179.9759 0.0048 -148.4457 31.4859 32.0724 -147.996 1.7047 -178.9271 -178.7987 0.5694 178.8036 -1.593 -0.6915 178.9119 179.3116 -0.58 -0.066 -179.9576 0.321 -179.8614 -179.2783 0.5393 -0.3243 179.8361 179.5671 -0.2725 0.1988 -179.9622 -179.6184 0.2206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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= 11608 LenP2D= 36617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.74D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00593 0.01053 0.01379 0.01621 0.01698 0.01734 0.01743 0.01810 0.01899 0.01920 0.01942 0.02009 0.02018 0.02038 0.02046 0.02068 0.02075 0.02082 0.02084 0.02089 0.02103 0.02107 0.02108 0.02113 0.02115 0.02127 0.02128 0.02132 0.02167 0.02171 0.03368 0.04615 0.05067 0.13791 0.15502 0.15957 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16011 0.16045 0.18696 0.21722 0.22000 0.22038 0.22247 0.22590 0.22668 0.23418 0.23530 0.24359 0.24630 0.24810 0.24982 0.24998 0.25021 0.25596 0.27116 0.28361 0.28998 0.33088 0.34303 0.34349 0.34387 0.34487 0.34639 0.34771 0.34775 0.34818 0.34865 0.34869 0.34967 0.34992 0.35713 0.36433 0.39064 0.39646 0.40729 0.41112 0.41289 0.41659 0.42095 0.43195 0.43543 0.43847 0.44385 0.44558 0.45294 0.45844 0.46219 0.46264 0.46567 0.47192 0.47559 0.48190 0.49695 0.69859 0.98551 RFO step: Lambda=-1.52881907D-07. 1 2 3 0.00135516 0.00000129 0.00000000 0.00000060 0.00000006 0.00000006 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 3.46256 2.66244 2.70923 2.35408 2.67435 2.47872 2.77390 2.69036 2.69335 2.70694 2.69056 2.65614 2.79767 2.68295 2.64528 2.06753 2.68146 2.06776 2.65606 2.06741 2.69797 2.65388 2.06848 2.06664 2.68345 2.07027 2.06858 2.78263 2.68478 2.69619 2.09076 2.65901 2.65576 2.06871 2.66998 2.06639 2.67826 2.06888 2.06938 2.13098 2.12127 2.07168 2.17405 2.03735 2.07540 2.14935 2.05844 2.12884 2.01206 2.14228 2.12755 2.10780 2.04784 2.12215 2.08848 2.07248 2.08411 2.07106 2.12746 2.11076 2.09486 2.07756 2.15426 2.05184 2.07572 2.04426 2.03190 2.20702 2.09962 2.06155 2.12202 2.10426 2.11549 2.06341 2.10550 2.08701 2.09067 2.08425 2.10068 2.09825 2.13883 2.09976 2.04459 2.11356 2.13620 2.03320 2.10326 2.04335 2.13657 2.11795 2.03927 2.12596 2.07783 2.09509 2.11026 2.09333 2.09504 2.09481 2.09609 2.08423 2.10287 0.00747 -3.13791 3.13540 -0.00669 0.63061 -2.56779 -3.06291 0.10262 -0.00167 3.14132 -3.12693 0.01606 -0.00302 -3.14054 3.12352 -0.01400 3.12334 -0.00561 -0.00222 -3.13117 0.00213 -3.14048 -3.14078 -0.00021 3.14049 -0.00032 0.00028 -3.14053 -3.13252 -0.02606 0.00525 3.11171 0.00192 -3.14022 -3.13869 0.00236 0.00008 -3.14146 3.14069 -0.00084 0.02690 -3.12216 -3.12722 0.00690 3.10347 0.01943 -0.00181 -3.08585 -0.00022 -3.14150 3.14060 -0.00068 -3.12279 0.02606 -0.03536 3.11349 -0.00001 3.14128 3.14153 -0.00037 0.00007 -3.14122 3.14136 0.00007 -3.11898 0.00004 0.02597 -3.13821 0.00478 -3.13648 -3.14006 0.00186 3.13784 -0.00355 -0.00058 3.14122 3.14019 -0.00215 -0.00172 3.13913 -0.00079 -3.14149 3.14059 -0.00011 0.00027 3.14140 -3.14057 0.00056 0.00095 -3.14017 -3.14153 0.00053 -0.00002 0.00002 0.00003 0.00011 -0.00002 0.00015 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00003 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 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0.00031 0.00015 0.00010 0.00024 0.00019 -0.00011 0.00001 -0.00015 -0.00003 0.00018 -0.00002 0.00022 0.00003 0.00006 -0.00002 0.00008 0.00001 -0.00002 0.00006 -0.00014 -0.00007 0.00088 0.00103 0.00131 0.00145 0.00056 0.00058 0.00015 0.00017 -0.00046 -0.00062 -0.00005 -0.00022 -0.00017 0.00010 -0.00019 0.00008 -0.00004 0.00008 0.00013 0.00025 0.00008 0.00006 -0.00018 -0.00020 0.00003 0.00005 -0.00009 -0.00007 -0.00008 0.00005 0.00008 0.00014 0.00000 0.00025 -0.00007 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00014 -0.00002 -0.00005 0.00001 0.00010 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00009 -0.00011 0.00012 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00011 -0.00004 0.00000 -0.00003 0.00003 0.00002 0.00006 -0.00007 0.00003 0.00003 -0.00007 -0.00001 0.00005 -0.00004 0.00005 -0.00001 -0.00003 0.00005 -0.00008 0.00002 0.00004 0.00000 -0.00004 0.00008 -0.00003 -0.00005 0.00000 0.00008 -0.00008 -0.00001 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-0.00015 -0.00017 0.00002 0.00004 -0.00006 -0.00004 3.46248 2.66249 2.70932 2.35422 2.67435 2.47897 2.77383 2.69035 2.69332 2.70693 2.69056 2.65615 2.79753 2.68293 2.64523 2.06754 2.68157 2.06774 2.65605 2.06741 2.69797 2.65388 2.06848 2.06664 2.68343 2.07026 2.06856 2.78254 2.68466 2.69631 2.09076 2.65900 2.65574 2.06871 2.66997 2.06637 2.67826 2.06885 2.06939 2.13087 2.12123 2.07168 2.17402 2.03738 2.07541 2.14940 2.05837 2.12887 2.01210 2.14221 2.12753 2.10785 2.04780 2.12220 2.08847 2.07245 2.08416 2.07098 2.12748 2.11081 2.09486 2.07752 2.15435 2.05181 2.07567 2.04426 2.03198 2.20695 2.09961 2.06149 2.12209 2.10426 2.11552 2.06339 2.10550 2.08696 2.09072 2.08423 2.10068 2.09828 2.13864 2.09994 2.04460 2.11378 2.13593 2.03324 2.10310 2.04355 2.13653 2.11798 2.03912 2.12608 2.07787 2.09507 2.11024 2.09326 2.09509 2.09484 2.09612 2.08413 2.10293 0.00735 -3.13798 3.13568 -0.00651 0.62855 -2.56980 -3.06389 0.10175 -0.00162 -3.14149 -3.12692 0.01639 -0.00302 -3.14059 3.12356 -0.01402 3.12376 -0.00576 -0.00184 -3.13136 0.00214 -3.14034 -3.14108 -0.00037 3.14037 -0.00039 0.00048 -3.14029 -3.13279 -0.02644 0.00504 3.11138 0.00179 -3.14046 -3.13894 0.00199 0.00011 -3.14145 3.14085 -0.00070 0.02640 -3.12247 -3.12716 0.00716 3.10363 0.01952 -0.00154 -3.08564 -0.00033 -3.14149 3.14044 -0.00072 -3.12258 0.02606 -0.03510 3.11355 0.00005 3.14126 -3.14158 -0.00037 0.00006 -3.14115 3.14121 0.00000 -3.11830 0.00060 0.02701 -3.13728 0.00527 -3.13593 -3.13993 0.00206 3.13743 -0.00409 -0.00064 3.14103 3.14003 -0.00206 -0.00194 3.13916 -0.00083 -3.14145 3.14068 0.00006 0.00038 3.14149 -3.14072 0.00039 0.00097 -3.14013 3.14159 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000020 0.005730 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.299370e-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 R35 R36 R37 R38 R39 1 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 14 14 15 16 16 17 18 18 18 19 20 21 21 22 22 23 23 24 20 7 13 13 12 19 6 7 9 8 11 10 13 14 15 25 12 26 16 27 15 17 28 29 17 30 31 19 20 21 32 22 23 33 24 34 24 35 36 1.8323 1.4089 1.4337 1.2457 1.4152 1.3117 1.4679 1.4237 1.4253 1.4324 1.4238 1.4056 1.4805 1.4198 1.3998 1.0941 1.419 1.0942 1.4055 1.094 1.4277 1.4044 1.0946 1.0936 1.42 1.0955 1.0946 1.4725 1.4207 1.4268 1.1064 1.4071 1.4054 1.0947 1.4129 1.0935 1.4173 1.0948 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 7 12 6 6 7 5 5 8 2 2 5 6 6 13 5 5 15 7 7 12 6 6 16 4 4 10 2 2 3 8 8 17 9 9 12 11 11 17 14 14 16 19 19 20 4 4 18 1 1 18 18 18 23 20 20 24 21 21 24 22 22 23 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 13 19 7 9 9 8 11 11 5 10 10 13 14 14 15 25 25 12 26 26 16 27 27 10 15 15 3 8 8 17 28 28 12 29 29 17 30 30 16 31 31 20 21 21 18 32 32 18 22 22 23 33 33 24 34 34 24 35 35 23 36 36 122.0961 121.54 118.6988 124.5637 116.7313 118.9114 123.1486 117.9399 121.9735 115.2827 122.7434 121.8996 120.7679 117.3325 121.5904 119.6613 118.7444 119.4107 118.6629 121.8945 120.9379 120.0267 119.0354 123.4303 117.5616 118.9299 117.1275 116.4193 126.4532 120.2994 118.118 121.5826 120.5652 121.2088 118.2247 120.6363 119.5769 119.7868 119.4186 120.3603 120.2211 122.5461 120.3072 117.1464 121.0978 122.3952 116.4937 120.508 117.0755 122.4166 121.3497 116.8415 121.8088 119.0511 120.0401 120.9088 119.9391 120.037 120.0239 120.097 119.4175 120.4855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 13 13 7 7 19 19 12 12 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 2 2 5 5 6 6 14 14 6 6 13 13 5 5 25 25 7 7 26 26 6 6 27 27 4 4 10 10 8 8 28 28 11 11 30 30 20 20 21 21 19 19 21 21 19 19 20 20 1 1 18 18 18 18 33 33 20 20 34 34 21 21 35 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 13 13 12 12 19 19 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 10 3 8 10 15 18 32 8 11 8 11 2 10 2 10 15 25 15 25 13 14 13 14 16 27 16 27 12 26 12 26 2 3 2 3 17 28 17 28 12 29 12 29 4 15 4 15 17 30 17 30 9 29 9 29 16 31 16 31 14 31 14 31 4 32 4 32 1 22 1 22 23 33 23 33 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 0.4279 -179.7891 179.6449 -0.3833 36.1313 -147.1237 -175.4918 5.8795 -0.0958 -180.0157 -179.1601 0.9199 -0.1729 -179.9396 178.9644 -0.8023 178.9541 -0.3217 -0.127 -179.4027 0.1223 -179.9364 -179.9535 -0.0123 179.9368 -0.0183 0.0161 -179.939 -179.4802 -1.4934 0.3009 178.2877 0.1098 -179.9214 -179.8334 0.1354 0.0046 -179.9922 179.9485 -0.0484 1.5415 -178.8868 -179.1763 0.3954 177.8159 1.1131 -0.1035 -176.8063 -0.0123 -179.9947 179.9433 -0.0392 -178.9225 1.4933 -2.0262 178.3896 -0.0004 179.9822 -180.0036 -0.0211 0.0042 -179.9784 179.9866 0.004 -178.7042 0.002 1.4878 -179.806 0.2739 -179.7072 -179.9124 0.1065 179.7848 -0.2033 -0.0333 179.9786 179.9196 -0.1231 -0.0987 179.8587 -0.0451 -179.994 179.9424 -0.0065 0.0157 179.989 -179.9413 0.032 0.0545 -179.9186 180.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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10.828690 8.611025 11.454794 8.811462 7.210598 11.785609 6.509765 10.817065 12.873970 7.452669 13.154150 13.664291 2.855005 4.327397 2.430417 2.443737 1.412894 1.417275 0.000000 8.536991 4.648313 6.271168 4.582251 2.184438 2.811336 3.425656 4.226521 1.094091 3.920464 2.754622 3.438424 5.027563 5.221982 2.151646 4.112594 5.183188 6.963471 5.701859 8.197846 7.205808 9.416101 8.553180 9.570183 0.000000 4.638203 2.551670 4.689090 2.788189 3.456381 4.643561 2.156000 4.826380 3.919717 1.094213 5.951230 2.202610 3.985305 6.209178 3.459257 7.103430 7.221832 4.123255 2.818913 4.854361 5.082251 6.196605 6.372922 6.850177 5.013713 0.000000 10.140913 4.962879 5.853000 6.470562 2.788175 2.187001 4.196785 3.446488 2.747794 5.205588 1.094029 5.176038 4.725227 3.919922 4.100715 2.159871 3.438245 8.855079 7.504148 10.021703 9.203494 11.302207 10.572351 11.548606 2.085802 6.227967 0.000000 10.821829 4.062045 2.533354 8.610678 4.660409 3.455990 4.858438 2.163021 5.973076 6.219939 3.920271 7.247933 2.638672 1.094594 7.124298 3.444210 2.186449 10.590166 9.149951 11.372140 11.396466 12.754005 12.772469 13.401718 6.248762 6.605664 5.014217 0.000000 6.857578 5.299583 7.424120 2.616124 3.461285 4.734504 3.893389 5.952780 2.177610 3.433233 5.132235 2.170526 6.233687 7.203278 1.093620 6.529663 7.454382 4.824366 3.822797 6.146758 4.852901 7.228445 6.149013 7.225123 2.492767 4.356416 4.576714 8.110063 0.000000 12.191089 6.204002 6.184282 8.798816 4.707137 3.449543 5.927284 3.913722 5.115628 7.179078 2.166979 7.439092 5.392992 3.430846 6.506958 1.095542 2.182277 11.159061 9.755977 12.259869 11.591378 13.584168 12.974652 13.911251 4.561839 8.080085 2.477268 4.353696 7.049184 0.000000 12.513621 5.895330 4.953337 9.703580 5.422917 3.955754 6.203569 3.443886 6.367661 7.602427 3.444733 8.288977 4.650402 2.173593 7.728550 2.186207 1.094644 11.923895 10.466986 12.869117 12.560442 14.246485 13.962265 14.752637 6.198055 8.260125 4.336919 2.530942 8.517708 2.515240 0.000000 2.645540 4.744805 6.850724 2.121228 5.038283 6.390209 4.079716 6.825975 4.943474 2.779329 7.521112 2.660894 6.134668 8.218112 3.951053 8.788803 9.104738 2.201339 1.106385 2.738247 3.485977 4.142491 4.667893 4.930064 5.926464 2.409007 7.548487 8.691497 4.397839 9.665163 10.166184 0.000000 4.986114 7.243634 9.505734 2.497916 6.601430 8.053204 6.168522 8.906150 5.811471 4.902313 8.832815 3.825409 8.580474 10.301365 4.433519 10.224028 10.899531 2.155113 2.680361 3.409283 1.094713 3.921436 2.189811 3.448685 6.451768 4.989626 8.475708 10.986731 4.064093 10.889172 11.990209 3.774538 0.000000 2.871373 9.368467 11.310191 5.862771 9.789002 11.183559 8.832495 11.605291 9.474977 7.463641 12.273857 7.086713 10.779560 12.994826 8.226027 13.579723 13.920086 3.461538 4.707830 2.171658 3.920611 1.093488 3.448978 2.186142 10.345290 6.885497 12.185580 13.391870 8.219469 14.421455 14.981125 4.825918 5.014714 0.000000 5.733189 9.587897 11.811317 4.928442 9.122082 10.576884 8.610555 11.389284 8.332282 7.284427 11.360011 6.310609 10.967292 12.792515 6.947090 12.752341 13.423417 3.458212 4.684961 3.901681 2.171168 3.443588 1.094803 2.181747 8.930167 7.178808 10.975735 13.438512 6.487758 13.403192 14.513934 5.624451 2.530449 4.355198 0.000000 4.943284 10.463428 12.575703 6.193157 10.455250 11.914176 9.698888 12.542953 9.871354 8.297639 12.859304 7.589963 11.893886 13.962107 8.502370 14.231956 14.751958 3.950059 5.422465 3.421644 3.438543 2.171483 2.186912 1.095070 10.606075 7.919501 12.602391 14.484405 8.225877 14.978585 15.840733 6.006826 4.362139 2.512503 2.520628 0.000000 0.6026423 0.0803292 0.0728448 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 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= 11598 LenP2D= 36515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.87D-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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.85627860989 -1432.79371883044 0.062559779448 -1433.07631338013 -0.282594549684 -1433.01995764913 0.056355730997 -1433.19916686740 -0.179209218268 -1433.22676914006 -0.027602272661 -1433.22859348394 -0.001824343883 -1433.22898096775 -0.000387483808 -1433.22905973164 -0.000078763893 -1433.22906502362 -0.000005291981 -1433.22903199019 0.000033033433 -1433.22903110460 0.000000885593 -1433.22903260569 -0.000001501089 -1433.22903262807 -0.000000022380 -1433.22903271684 -0.000000088772 -1433.22903272237 -0.000000005528 -1433.22903272264 -0.000000000276 -1433.22903272269 -0.000000000043 -1433.22903272264 0.000000000045 -1433.22903272 19 1.428296935352e+03 -7.088520964404e+03 2.362233097587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.76266285e-01 1.61972188e+00 -4.50592498e-02 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 0.011692398 0.007151721 0.045822781 -0.000543103 -0.001334075 -0.000236412 0.043276980 -0.061720209 0.000076745 0.013430678 0.005417856 -0.002761037 0.002556046 0.002565147 0.000060637 -0.009680468 0.003198247 -0.000722908 -0.013350328 0.003567896 0.000391472 0.004789181 -0.005276196 -0.000036008 0.006732630 0.005884788 0.002021986 0.003802940 0.000357626 0.000896345 -0.005024735 0.005065209 -0.000096756 -0.017610485 0.000867397 -0.002323896 -0.027206021 0.036191608 0.000006224 0.002610565 -0.012779532 -0.000295742 -0.006535207 0.005172897 -0.002145555 0.006227763 0.009975790 0.000694893 0.010637862 0.001100465 0.000571645 0.009865099 -0.001501487 0.002902551 -0.012547346 -0.003376655 -0.000054257 -0.009743196 -0.006902211 -0.024795174 0.004133394 0.000164666 -0.010336921 -0.007617618 0.000532825 0.003590487 -0.000079562 -0.001144585 -0.012204801 -0.011114908 -0.000132085 -0.000998988 -0.001754972 0.001350738 0.000258324 -0.001133144 -0.002337931 -0.000633223 0.000213087 0.002819873 0.000142640 -0.000987557 -0.000958254 -0.000073685 -0.002330651 0.001623669 -0.000652156 0.001072957 0.002616867 0.000153799 0.004025904 -0.000299123 0.000194921 0.005599333 0.002348854 0.000158641 0.001964951 0.000062161 0.001533956 -0.001088939 0.000528827 0.002267429 -0.001041009 -0.000694210 -0.003090970 -0.003242518 -0.000108572 -0.000286986 0.061720209 0.011052817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1433.24852068065 -1433.24873388823 -0.000213207582 -1433.24872950635 0.000004381880 -1433.24873512936 -0.000005623005 -1433.24886458317 -0.000129453814 -1433.24886457303 0.000000010148 -1433.24886471444 -0.000000141414 -1433.24886485311 -0.000000138667 -1433.24886490621 -0.000000053105 -1433.24886490786 -0.000000001643 -1433.24886490790 -0.000000000045 -1433.24886490794 -0.000000000041 -1433.24886490795 -0.000000000009 -1433.24886491 13 1.427175850332e+03 -7.053577123407e+03 2.345424681176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -100.716703 -18.824249 -18.761447 -14.019677 -10.037091 -9.988981 -9.985138 -9.964452 -9.960792 -9.950300 -9.945347 -9.942017 -9.941209 -9.934857 -9.934424 -9.932606 -9.929238 -9.928807 -9.928234 -9.927973 -9.927843 -9.927061 -9.923683 -9.920669 -9.195687 -7.021344 -7.007764 -7.007441 -1.019942 -0.950446 -0.877320 -0.824951 -0.813270 -0.790727 -0.773262 -0.735499 -0.718662 -0.709031 -0.701159 -0.685307 -0.675257 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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 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 0.74384 1.22401 0.97478 1.00999 1.08919 0.93126 1.80097 1.79743 1.78901 0.22732 0.22804 0.22854 0.90172 0.85215 0.74664 0.91857 0.87576 0.71159 1.13237 0.85926 0.95098 0.90446 1.06544 1.14010 1.22196 0.22387 0.31409 0.44099 1.13254 0.85913 0.97842 0.85748 1.26065 1.09014 1.02250 0.40127 0.24529 0.35205 1.15967 0.83037 0.87708 0.75995 0.95622 0.95370 1.02917 0.00724 0.23445 0.26681 1.17426 0.81381 0.74689 0.45783 0.91001 0.90243 0.82353 -0.12858 -0.15717 0.19338 1.17436 0.81374 0.75339 0.45515 0.91428 0.91172 0.77512 -0.14056 -0.16434 0.17497 1.17441 0.81372 0.76822 0.37687 0.92502 0.80006 0.81472 -0.04691 -0.00174 0.18216 1.17429 0.81384 0.74750 0.48982 0.92313 0.88558 0.81800 -0.04520 -0.08067 0.21113 1.17435 0.81400 0.74932 0.56248 0.92844 0.91598 0.77591 0.07365 0.12537 0.22898 1.17429 0.81399 0.74474 0.57617 0.90776 0.93679 0.80006 0.13594 0.16948 0.23929 1.17435 0.81401 0.75022 0.55369 0.92258 0.91968 0.77973 0.06465 0.16069 0.23503 1.17440 0.81403 0.76696 0.38501 0.85121 0.92587 0.79815 -0.04549 -0.10620 0.18075 1.17458 0.81380 0.79805 0.25148 0.78450 0.90601 0.76493 0.19269 0.09441 0.15948 1.17440 0.81397 0.75570 0.57951 0.91454 0.94273 0.74836 0.06997 0.14207 0.20891 1.17437 0.81401 0.74975 0.57387 0.92198 0.91423 0.78129 0.08771 0.16757 0.22690 1.17443 0.81408 0.75785 0.53728 0.92616 0.92067 0.75002 0.03510 0.09597 0.21897 1.17440 0.81414 0.75499 0.53849 0.94512 0.89744 0.76570 0.14714 -0.01811 0.21750 1.17434 0.81389 0.75448 0.42831 0.90837 0.83049 0.87386 -0.13808 0.02220 -0.17542 1.17443 0.81400 0.77008 0.54577 0.91173 0.78106 0.88020 0.01997 0.20205 0.24537 1.17451 0.81381 0.74470 0.72758 0.93256 0.81385 0.77695 0.08851 0.16217 0.04938 1.17440 0.81397 0.75711 0.56628 0.93656 0.80035 0.86520 0.07815 0.20556 0.16313 1.17438 0.81409 0.75473 0.51773 0.90323 0.82806 0.88643 0.01640 0.20058 0.13459 1.17440 0.81414 0.75493 0.52532 0.91502 0.81198 0.88307 -0.00547 0.19148 0.16345 1.17444 0.81415 0.75986 0.52662 0.94369 0.79471 0.85585 0.14800 0.14690 0.05015 0.51738 0.25640 0.50828 0.20882 0.51755 0.25311 0.50961 0.21331 0.51223 0.23161 0.51512 0.25059 0.51455 0.24537 0.51006 0.24069 0.50920 0.20673 0.51101 0.22885 0.51444 0.24802 0.51424 0.24616 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 -0.050793 -0.253525 -0.199457 -0.074666 0.263620 0.332174 0.193470 0.062578 -0.348485 -0.498499 -0.374616 0.255320 0.060081 -0.350161 -0.411665 -0.230531 -0.236811 0.507562 -0.344657 -0.284032 -0.360702 -0.230196 -0.228317 -0.214359 0.226214 0.282899 0.229344 0.277083 0.256154 0.234292 0.240080 0.249251 0.284069 0.260144 0.237541 0.239596 0.00000 -6.57447061e-01 1.96361299e+00 -7.74159687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6711 4.9910 -1.9677 5.6191 -101.0017 -149.9831 -148.4184 18.0280 1.2987 -0.6205 32.1327 -16.8487 -15.2840 18.0280 1.2987 -0.6205 21.5824 101.2266 -82.3618 28.3053 79.5524 -72.0691 19.9601 17.7793 -52.6223 17.3470 -12760.7167 -1612.2169 -891.8000 18.6038 346.9698 -193.3250 386.4867 166.1348 370.3298 -3060.8661 -2929.6757 -418.0889 26.4841 -31.7904 -167.7215 0 -1433.2488649 3.157E-9 3.74E-5 23.8898584,-12.5265882,-11.3632702,13.4033424,0.9655625,-0.4613041 C01 [X(C20H12Cl1N1O2)] -0.6574471 1.963613 -0.7741597 @ 0.000016824 0.000025203 -0.000023790 -0.000031827 -0.000026978 0.000019304 0.000051114 -0.000094499 0.000023961 0.000135756 0.000063557 -0.000079608 -0.000002791 0.000006657 0.000007988 -0.000039718 0.000003109 -0.000025797 0.000006727 0.000006331 -0.000007002 -0.000002485 -0.000048294 0.000008936 -0.000016707 -0.000035344 -0.000034081 0.000024952 -0.000025127 0.000036475 0.000019938 -0.000003323 0.000011526 -0.000056512 0.000051738 -0.000004718 0.000001892 0.000161599 -0.000032664 0.000006153 -0.000002056 0.000007623 0.000023931 0.000008587 0.000013788 0.000004033 -0.000010092 -0.000003887 -0.000003571 0.000012109 -0.000002365 0.000034166 0.000001766 0.000085539 -0.000148547 -0.000113132 0.000070106 0.000010473 0.000012166 0.000014402 -0.000077789 0.000010789 -0.000057209 0.000000399 -0.000017969 -0.000015737 0.000004707 0.000005763 -0.000009658 0.000011430 0.000016797 -0.000007861 0.000002910 0.000003774 0.000004923 0.000009501 0.000002306 -0.000015117 0.000003963 -0.000001194 0.000005039 -0.000009318 -0.000001128 -0.000001069 0.000003856 0.000001781 0.000003775 -0.000008303 -0.000002106 0.000001939 -0.000008246 -0.000001218 0.000000185 0.000016818 -0.000014382 -0.000017420 0.000010990 0.000003876 0.000012826 0.000004768 0.000010646 -0.000006018 0.000002234 -0.000006928 0.000008688 -0.000001722 -0.000004785 0.000006979 321.6724999999998 AuxInfo=1/0/N:23,16,17,24,21,11,14,22,15,9,10,19,18,12,6,5,8,20,7,13,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s5;s7;s6;s4s10;s2s3s8;s8;s9s12;s11;s14s16;;s4s18;s1s18;s18;s20;s21;s22s23;s9;s10;s11;s14;s15;s16;s17;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000249677 EM64L-G09RevD.01 3-Feb-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:23,16,17,24,21,11,14,22,15,9,10,19,18,12,6,5,8,20,7,13,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s5;s7;s6;s4s10;s2s3s8;s8;s9s12;s11;s14s16;;s4s18;s1s18;s18;s20;s21;s22s23;s9;s10;s11;s14;s15;s16;s17;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25971.inp" -scrdir="/scratch/" chk=000249677-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 000249677 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| 0.000199 0.000044 0.079352 0.021686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.468220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.7277268270 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:23,16,17,24,21,11,14,22,15,9,10,19,18,12,6,5,8,20,7,13,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s5;s7;s6;s4s10;s2s3s8;s8;s9s12;s11;s14s16;;s4s18;s1s18;s18;s20;s21;s22s23;s9;s10;s11;s14;s15;s16;s17;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.906553 0.000000 8.723139 2.288214 0.000000 4.469513 4.872886 7.158293 0.000000 7.611505 2.477127 4.166829 4.285927 0.000000 8.894231 2.876107 3.712950 5.752914 1.467886 0.000000 6.542290 1.408904 3.586700 3.758963 1.423680 2.487693 0.000000 9.155228 2.477078 2.436225 6.534532 2.497939 1.432448 2.844076 0.000000 7.574841 3.740555 5.584902 3.722781 1.425260 2.561224 2.425623 3.835092 0.000000 5.303144 2.377424 4.663580 2.495781 2.483377 3.800666 1.405567 4.247179 2.826520 0.000000 10.071449 4.298903 4.882175 6.668508 2.543123 1.423784 3.813556 2.447502 3.055126 5.021868 0.000000 5.289577 3.689488 5.966942 1.415204 2.872680 4.338975 2.438835 5.145149 2.455693 1.418970 5.291159 0.000000 8.257502 1.433665 1.245727 6.197128 2.924568 2.546558 2.487350 1.480463 4.345944 3.722336 3.824784 4.921423 0.000000 10.495372 3.761940 2.884197 7.943616 3.808155 2.479590 4.263389 1.419756 5.037167 5.665352 2.826102 6.546695 2.477432 0.000000 6.551767 4.206951 6.337365 2.431238 2.465994 3.835776 2.800049 4.961315 1.399823 2.451898 4.453899 1.427705 5.156279 6.264187 0.000000 11.288056 5.133255 5.109719 8.039702 3.824115 2.461769 4.948186 2.818183 4.459681 6.252047 1.405528 6.647632 4.297535 2.438813 5.857528 0.000000 11.488080 4.925945 4.287879 8.609636 4.328288 2.861132 5.138092 2.449461 5.293699 6.530803 2.454815 7.195046 3.778159 1.404372 6.644768 1.420022 0.000000 2.831763 6.614901 8.796551 2.425693 6.566655 8.014064 5.788436 8.626749 6.113673 4.395897 9.015383 3.739931 8.031142 10.044741 4.820347 10.365382 10.837878 0.000000 3.161146 5.219240 7.434933 1.311683 5.135616 6.570888 4.346063 7.174070 4.784168 2.970821 7.604437 2.380200 6.617499 8.590023 3.585614 8.937567 9.383058 1.472506 0.000000 1.832309 7.354769 9.407515 3.725393 7.628167 9.035253 6.714878 9.514755 7.309566 5.336820 10.110155 4.916902 8.773849 10.917009 6.078340 11.424312 11.798985 1.420722 2.537251 0.000000 4.138093 7.505635 9.739231 2.872203 7.146986 8.612410 6.547137 9.362073 6.482281 5.192773 9.489928 4.283475 8.896962 10.776651 5.107345 10.873363 11.467150 1.426763 2.514820 2.429781 0.000000 2.772052 8.720794 10.760657 4.903600 8.965208 10.388982 8.077073 10.892278 8.571020 6.685522 11.437082 6.189903 10.146097 12.298797 7.283765 12.768446 13.172107 2.478232 3.834666 1.407086 2.827187 0.000000 4.638473 8.845274 11.050909 4.277364 8.550965 10.015738 7.932054 10.754004 7.865524 6.564528 10.883418 5.688655 10.249830 12.169603 6.481898 12.269547 12.869345 2.469227 3.811020 2.806878 1.405368 2.452196 0.000000 4.097066 9.388462 11.517277 5.120131 9.371358 10.828690 8.611025 11.454793 8.811461 7.210598 11.785608 6.509764 10.817065 12.873970 7.452669 13.154150 13.664291 2.855004 4.327397 2.430417 2.443737 1.412894 1.417274 0.000000 8.536991 4.648312 6.271169 4.582251 2.184438 2.811337 3.425656 4.226521 1.094091 3.920464 2.754622 3.438424 5.027563 5.221982 2.151645 4.112594 5.183189 6.963471 5.701858 8.197845 7.205807 9.416100 8.553180 9.570182 0.000000 4.638203 2.551670 4.689091 2.788189 3.456382 4.643562 2.156000 4.826380 3.919718 1.094214 5.951230 2.202610 3.985305 6.209178 3.459257 7.103430 7.221832 4.123255 2.818912 4.854360 5.082251 6.196605 6.372921 6.850177 5.013713 0.000000 10.140913 4.962879 5.853001 6.470561 2.788174 2.187002 4.196785 3.446488 2.747794 5.205588 1.094029 5.176038 4.725226 3.919922 4.100714 2.159871 3.438245 8.855079 7.504148 10.021703 9.203494 11.302207 10.572350 11.548606 2.085802 6.227967 0.000000 10.821829 4.062045 2.533355 8.610678 4.660409 3.455990 4.858438 2.163021 5.973075 6.219938 3.920270 7.247933 2.638672 1.094594 7.124298 3.444210 2.186449 10.590166 9.149950 11.372140 11.396466 12.754005 12.772469 13.401718 6.248762 6.605664 5.014217 0.000000 6.857579 5.299582 7.424121 2.616124 3.461285 4.734504 3.893389 5.952780 2.177609 3.433233 5.132235 2.170526 6.233687 7.203277 1.093620 6.529663 7.454382 4.824366 3.822797 6.146759 4.852901 7.228445 6.149013 7.225122 2.492767 4.356416 4.576713 8.110062 0.000000 12.191089 6.204002 6.184282 8.798816 4.707136 3.449543 5.927284 3.913722 5.115628 7.179077 2.166979 7.439093 5.392992 3.430846 6.506958 1.095542 2.182276 11.159062 9.755977 12.259869 11.591378 13.584168 12.974652 13.911251 4.561839 8.080085 2.477268 4.353695 7.049184 0.000000 12.513622 5.895330 4.953337 9.703580 5.422917 3.955754 6.203569 3.443887 6.367661 7.602427 3.444733 8.288978 4.650402 2.173593 7.728550 2.186208 1.094644 11.923895 10.466986 12.869117 12.560442 14.246485 13.962266 14.752637 6.198056 8.260125 4.336920 2.530941 8.517708 2.515240 0.000000 2.645540 4.744805 6.850724 2.121228 5.038284 6.390210 4.079716 6.825975 4.943473 2.779329 7.521112 2.660894 6.134669 8.218111 3.951054 8.788803 9.104739 2.201339 1.106385 2.738246 3.485977 4.142491 4.667892 4.930064 5.926464 2.409007 7.548487 8.691497 4.397839 9.665163 10.166185 0.000000 4.986114 7.243634 9.505735 2.497917 6.601431 8.053204 6.168523 8.906151 5.811471 4.902314 8.832815 3.825409 8.580475 10.301365 4.433520 10.224028 10.899531 2.155113 2.680362 3.409284 1.094712 3.921436 2.189811 3.448684 6.451768 4.989627 8.475708 10.986732 4.064093 10.889173 11.990209 3.774538 0.000000 2.871373 9.368467 11.310191 5.862772 9.789003 11.183560 8.832496 11.605291 9.474977 7.463642 12.273858 7.086713 10.779561 12.994826 8.226028 13.579724 13.920087 3.461539 4.707830 2.171659 3.920612 1.093488 3.448978 2.186143 10.345290 6.885497 12.185580 13.391871 8.219470 14.421455 14.981126 4.825919 5.014714 0.000000 5.733189 9.587897 11.811318 4.928442 9.122083 10.576885 8.610556 11.389284 8.332282 7.284428 11.360012 6.310609 10.967292 12.792515 6.947091 12.752341 13.423417 3.458212 4.684962 3.901681 2.171169 3.443588 1.094804 2.181747 8.930167 7.178808 10.975735 13.438512 6.487758 13.403192 14.513935 5.624451 2.530449 4.355199 0.000000 4.943283 10.463427 12.575703 6.193157 10.455250 11.914175 9.698888 12.542952 9.871353 8.297639 12.859304 7.589962 11.893886 13.962107 8.502369 14.231955 14.751958 3.950059 5.422464 3.421644 3.438542 2.171483 2.186912 1.095070 10.606074 7.919500 12.602390 14.484404 8.225877 14.978584 15.840732 6.006825 4.362138 2.512503 2.520627 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:23,16,17,24,21,11,14,22,15,9,10,19,18,12,6,5,8,20,7,13,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.1/rA:36ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s5;s7;s6;s4s10;s2s3s8;s8;s9s12;s11;s14s16;;s4s18;s1s18;s18;s20;s21;s22s23;s9;s10;s11;s14;s15;s16;s17;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6026423 0.0803292 0.0728448 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= 11598 LenP2D= 36515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.87D-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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.89786449843 -1432.75577489623 0.142089602204 -1433.06547205903 -0.309697162805 -1433.04563717634 0.019834882695 -1433.20466685775 -0.159029681413 -1433.24626995974 -0.041603101995 -1433.24806718307 -0.001797223324 -1433.24868268058 -0.000615497513 -1433.24878553663 -0.000102856044 -1433.24878971942 -0.000004182798 -1433.24882429659 -0.000034577164 -1433.24882228885 0.000002007736 -1433.24882478507 -0.000002496224 -1433.24882484194 -0.000000056867 -1433.24882490354 -0.000000061597 -1433.24882490939 -0.000000005851 -1433.24882490958 -0.000000000188 -1433.24882490954 0.000000000043 -1433.24882490959 -0.000000000057 -1433.24882491 19 1.427176144293e+03 -7.053577887626e+03 2.345425191596e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680110. IVT= 244282 IEndB= 244282 NGot= 939524096 MDV= 250017059 LenX= 250017059 LenY= 249942634 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= 37128 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= 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446836. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. 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= 1.85D+03 3.30D+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= 1.98D+02 2.51D+00. 108 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.40D+00 1.27D-01. 108 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.14D-03 1.85D-03. 95 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.46D-07 3.62D-05. 25 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 4.15D-11 3.94D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 5.02D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 555 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 554.474 -9.472 242.598 -17.597 -2.234 107.456 967.135 -19.026 569.069 -34.040 -17.537 182.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3286.500S Sat Feb 3 05:53:04 2018 -100.71670 -18.82424 -18.76145 -14.01968 -10.03708 -9.98898 -9.98513 -9.96446 -9.96079 -9.95029 -9.94534 -9.94200 -9.94121 -9.93485 -9.93442 -9.93259 -9.92923 -9.92881 -9.92823 -9.92796 -9.92784 -9.92705 -9.92369 -9.92067 -9.19568 -7.02134 -7.00776 -7.00743 -1.01994 -0.95044 -0.87732 -0.82495 -0.81326 -0.79073 -0.77326 -0.73550 -0.71866 -0.70903 -0.70116 -0.68531 -0.67525 -0.62091 -0.60869 -0.59072 -0.58585 -0.56522 -0.55215 -0.53648 -0.51330 -0.50153 -0.47708 -0.46663 -0.46469 -0.45435 -0.43544 -0.42961 -0.42060 -0.41803 -0.41240 -0.40897 -0.40178 -0.39881 -0.39703 -0.38099 -0.37557 -0.36575 -0.36088 -0.35186 -0.35134 -0.34649 -0.33995 -0.33045 -0.32712 -0.32151 -0.30315 -0.30177 -0.29764 -0.28516 -0.27958 -0.24998 -0.24672 -0.23914 -0.23670 -0.22990 -0.22756 -0.20302 -0.11641 -0.09449 -0.07513 -0.05932 -0.05321 -0.02989 -0.02873 -0.00752 0.00250 0.05700 0.07233 0.07693 0.08852 0.09810 0.10525 0.11000 0.11606 0.11935 0.12097 0.12437 0.13057 0.13421 0.13898 0.15225 0.15284 0.16368 0.17456 0.17714 0.18610 0.19078 0.19662 0.20473 0.21136 0.21762 0.21980 0.23004 0.23565 0.24195 0.24916 0.25147 0.26037 0.26339 0.26991 0.27486 0.27852 0.28137 0.28333 0.29524 0.30646 0.30946 0.31229 0.31780 0.31885 0.32571 0.32665 0.33126 0.34330 0.34732 0.35090 0.35139 0.35388 0.35596 0.35864 0.36156 0.36609 0.37538 0.37952 0.38140 0.38280 0.38901 0.39052 0.39522 0.39840 0.40082 0.40354 0.41337 0.41788 0.43012 0.43636 0.43840 0.44532 0.44840 0.45828 0.46672 0.48826 0.49681 0.50081 0.50722 0.51199 0.52632 0.53490 0.54132 0.54633 0.55956 0.57081 0.57683 0.58740 0.59417 0.60334 0.60475 0.62460 0.62957 0.63888 0.64023 0.64539 0.67247 0.68065 0.68650 0.68995 0.69525 0.72323 0.73884 0.73940 0.74558 0.77102 0.80351 0.82818 0.84417 0.85285 0.85697 0.86126 0.88723 0.89656 0.92060 0.92447 0.93621 0.95083 0.96259 0.97484 0.97960 0.98444 0.98886 0.99552 1.01231 1.02689 1.03639 1.05033 1.08343 1.11656 1.12110 1.13112 1.14339 1.15672 1.17406 1.20275 1.20739 1.21920 1.25383 1.26381 1.29607 1.33376 1.37370 1.43505 1.44738 1.48421 1.51059 1.68195 1.75021 5.86698 5.90036 5.92115 8.82611 22.22985 22.29343 22.43302 22.47939 22.49831 22.53682 22.54866 22.55245 22.57481 22.58245 22.58482 22.64328 22.64729 22.66742 22.67652 22.70954 22.72769 22.75359 22.75561 22.78712 31.54289 41.52003 41.55510 217.73058 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 -0.050806 -0.253597 -0.199491 -0.074663 0.263317 0.332243 0.193617 0.062775 -0.348326 -0.498386 -0.374619 0.255347 0.060109 -0.350350 -0.411777 -0.230576 -0.236815 0.507708 -0.344699 -0.284045 -0.360844 -0.230225 -0.228279 -0.214353 0.226197 0.282882 0.229349 0.277132 0.256189 0.234295 0.240064 0.249271 0.284097 0.260161 0.237515 0.239582 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 -0.050806 -0.253597 -0.199491 -0.074663 0.263317 0.332243 0.193617 0.062775 -0.122129 -0.215505 -0.145270 0.255347 0.060109 -0.073218 -0.155587 0.003718 0.003249 0.507708 -0.095428 -0.284045 -0.076747 0.029936 0.009236 0.025229 0.00000 5.38346676e-01 -2.10129478e+00 4.26492156e-01 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