Gaussian 09 GINC-KIMIK2066 CBGUSER 000063534 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.60089999999985 0 1 AuxInfo=1/0/N:15,16,17,13,9,6,12,8,14,10,7,11,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3s4;s5s6;s7;s2s4s10;s7;s10;s1s12;s5;s5;s13s14;s6;s6;s8;s8;s9;s9;s4;s12;s13;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14055.inp" -scrdir="/scratch/" chk=000063534.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 17 14 11 6 7 8 8 11 24 9 15 16 9 18 19 10 12 20 21 22 23 11 13 14 25 17 26 17 27 28 29 30 31 32 33 1.722 1.2265 1.4542 1.3938 1.4539 1.4454 1.3787 1.0155 1.4588 1.4638 1.4637 1.5257 1.0971 1.0956 1.4113 1.4066 1.095 1.0961 1.0985 1.0958 1.4839 1.4021 1.3988 1.0871 1.3909 1.0866 1.3898 1.0958 1.0961 1.0956 1.0943 1.0971 1.0962 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 8 8 11 9 9 15 3 3 3 9 9 18 3 3 10 3 3 3 4 4 20 5 5 5 6 6 22 7 7 11 2 2 4 7 7 14 10 10 17 1 1 12 5 5 5 27 27 28 5 5 5 30 30 31 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 7 8 8 11 24 24 15 16 16 9 18 19 18 19 19 10 12 12 4 20 21 20 21 21 6 22 23 22 23 23 11 13 13 4 10 10 14 25 25 17 26 26 12 17 17 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 121.5626 117.885 116.6734 122.9013 118.2069 118.0226 110.5845 110.5969 110.3088 110.1735 111.6513 106.3775 112.0893 111.1703 105.1356 120.2804 122.8618 116.8459 111.6263 111.3556 110.7477 107.0677 107.4022 108.4603 110.1646 110.7125 109.2296 110.1734 110.1928 106.2951 119.6171 121.6867 118.6411 123.5973 121.1816 115.2018 121.6317 120.934 117.4341 119.8704 121.3269 118.8019 119.9028 119.8725 120.2247 110.586 112.177 110.6185 108.3651 106.5018 108.3901 111.9618 110.2946 112.5795 104.6775 109.4402 107.5003 119.7309 119.3168 120.9509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 8 8 6 6 6 7 7 7 11 11 11 24 24 24 8 8 24 24 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 3 3 3 18 18 18 19 19 19 3 3 12 12 3 3 10 10 7 7 13 13 7 7 11 11 7 7 25 25 10 10 26 26 1 1 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 9 18 19 9 18 19 10 12 10 12 4 20 21 4 20 21 3 20 21 3 20 21 2 10 2 10 6 22 23 6 22 23 27 28 29 27 28 29 30 31 32 30 31 32 5 22 23 5 22 23 5 22 23 11 13 11 13 14 25 14 25 2 4 2 4 17 26 17 26 1 17 1 17 14 33 14 33 13 33 13 33 -81.1185 44.1133 158.2848 75.9689 -158.7992 -44.6277 -178.1419 0.564 24.5082 -156.7859 159.4902 39.885 -80.8914 -42.3019 -161.907 77.3166 36.9093 159.0162 -84.6659 -153.9864 -31.8795 84.4384 170.001 -11.5799 0.8777 179.2968 -178.4587 59.4263 -57.2911 59.0474 -63.0676 -179.7851 58.9577 -62.1434 176.7004 -178.3802 60.5187 -60.6375 -73.2223 170.6477 50.5809 164.1228 47.9928 -72.0739 179.2454 -58.3214 58.6549 54.2637 176.6969 -66.3268 -63.0819 59.3513 176.3277 2.4634 179.7275 -176.3183 0.9459 -179.8507 0.347 -1.1033 179.0944 169.1274 -9.3335 -8.2201 173.319 -0.1697 -179.8354 177.1204 -2.5454 -179.5236 0.4875 0.2853 -179.7036 -0.4914 179.9436 179.1828 -0.3822 -179.6512 -0.0934 0.3377 179.8955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47990 LenC2= 8575 LenP2D= 27980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.30D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00353 0.00582 0.00851 0.00918 0.01103 0.01323 0.01473 0.01587 0.01758 0.01788 0.02019 0.02080 0.02128 0.02165 0.02178 0.02218 0.02439 0.02471 0.04133 0.04404 0.04532 0.05447 0.05522 0.05740 0.07035 0.07068 0.07106 0.07511 0.07559 0.09368 0.09670 0.09895 0.10919 0.12867 0.13146 0.14491 0.15715 0.15955 0.15995 0.15998 0.16000 0.16023 0.16078 0.16138 0.16230 0.17979 0.18913 0.19201 0.19358 0.22106 0.22271 0.22864 0.23423 0.24574 0.24884 0.24995 0.25598 0.25644 0.28986 0.30032 0.33339 0.33875 0.34030 0.34084 0.34109 0.34122 0.34161 0.34172 0.34204 0.34232 0.34352 0.34615 0.35074 0.35161 0.35259 0.35685 0.36196 0.36516 0.36771 0.37395 0.38726 0.39882 0.40593 0.41626 0.44384 0.44948 0.45301 0.45713 0.46993 0.47826 0.49607 0.89483 RFO step: Lambda=-1.03806557D-07. 1 2 0.00099936 0.00000057 0.00000047 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.45097 2.40050 2.77907 2.64598 2.78300 2.77223 2.63614 1.93097 2.79191 2.79421 2.79342 2.93746 2.08717 2.08990 2.71777 2.69556 2.08646 2.11085 2.12211 2.08961 2.81976 2.66925 2.65120 2.06363 2.66148 2.06932 2.66653 2.08674 2.11518 2.08731 2.08517 2.08638 2.11753 2.06429 2.13773 2.06063 2.03414 2.12373 2.09474 2.04132 1.95996 1.98035 1.95135 1.98275 1.91402 1.87761 1.89383 1.92741 1.86472 2.07599 2.13505 2.07175 1.92229 1.89791 1.92484 1.90926 1.92421 1.88469 1.95337 1.95913 1.88327 1.90874 1.88986 1.86597 2.10694 2.09573 2.07483 2.12430 2.16551 1.99168 2.07487 2.12008 2.08813 2.12190 2.04895 2.11182 2.05649 2.07163 2.15502 1.91552 1.97966 1.91151 1.88708 1.88372 1.88374 1.93184 1.90789 1.97299 1.87463 1.88861 1.88477 2.04675 2.12415 2.11217 -1.43247 0.68990 2.71178 1.36060 -2.80021 -0.77833 -3.07793 0.03294 0.40725 -2.76507 2.65766 0.56569 -1.49783 -0.81181 -2.90378 1.31589 0.77673 2.86181 -1.35134 -2.60264 -0.51755 1.55247 2.90583 -0.29579 -0.00491 3.07665 -2.85688 1.27223 -0.77934 1.19228 -0.96179 -3.01336 0.97261 -1.14006 3.03762 -3.06131 1.10920 -0.99631 -1.05362 -3.11508 1.06825 2.99110 0.92965 -1.17021 2.94060 -1.16036 0.86695 0.80701 2.98924 -1.26663 -1.23137 0.95086 2.97817 0.11068 3.13653 -3.00131 0.02454 -3.13207 0.02556 -0.02113 3.13650 2.90712 -0.17281 -0.12009 3.08316 -0.00673 -3.11426 3.02124 -0.08629 -3.13107 0.00003 -0.00521 3.12589 -0.01403 -3.13891 3.09227 -0.03260 -3.13451 -0.00951 0.01766 -3.14053 0.00013 0.00003 0.00000 -0.00005 0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00016 0.00000 0.00002 0.00005 -0.00005 -0.00007 -0.00002 -0.00003 0.00009 0.00007 -0.00010 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 -0.00005 0.00006 0.00000 -0.00021 0.00005 -0.00005 -0.00004 -0.00005 0.00003 -0.00003 -0.00002 -0.00001 -0.00005 -0.00005 -0.00006 0.00002 -0.00003 0.00006 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0.00011 0.00038 -0.00013 -0.00031 0.00002 -0.00016 0.00004 0.00008 -0.00011 -0.00007 -0.00001 -0.00002 -0.00027 -0.00029 0.00005 -0.00002 0.00000 -0.00007 -0.00007 0.00001 -0.00006 0.00002 0.00027 -0.00001 0.00000 -0.00010 0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00007 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00004 -0.00006 -0.00009 0.00000 0.00001 0.00000 -0.00007 0.00000 -0.00002 -0.00002 -0.00005 0.00000 -0.00006 0.00000 0.00002 0.00001 -0.00006 -0.00001 0.00005 0.00024 -0.00022 -0.00017 0.00025 0.00005 0.00011 -0.00013 0.00001 0.00002 0.00009 -0.00001 -0.00004 -0.00001 -0.00005 0.00005 -0.00002 -0.00003 0.00004 0.00008 -0.00019 0.00011 -0.00006 0.00003 0.00010 -0.00015 0.00019 -0.00010 0.00002 -0.00006 -0.00006 0.00006 -0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00002 -0.00007 0.00009 0.00005 -0.00002 0.00008 0.00000 -0.00011 -0.00001 0.00000 0.00008 -0.00003 -0.00011 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00052 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-0.00002 0.00024 -0.00051 -0.00059 -0.00028 -0.00036 0.00000 0.00004 -0.00024 -0.00020 0.00006 0.00002 -0.00020 -0.00023 0.00001 0.00003 -0.00004 -0.00002 -0.00005 -0.00007 -0.00002 -0.00004 3.45155 2.40065 2.77907 2.64591 2.78306 2.77214 2.63604 1.93093 2.79190 2.79436 2.79349 2.93738 2.08715 2.08988 2.71783 2.69556 2.08641 2.11075 2.12208 2.08961 2.81956 2.66930 2.65109 2.06359 2.66142 2.06933 2.66646 2.08671 2.11511 2.08725 2.08515 2.08633 2.11749 2.06425 2.13783 2.06085 2.03389 2.12347 2.09514 2.04141 1.95990 1.98023 1.95136 1.98273 1.91403 1.87762 1.89379 1.92745 1.86471 2.07594 2.13508 2.07177 1.92227 1.89801 1.92466 1.90939 1.92412 1.88476 1.95340 1.95901 1.88342 1.90870 1.88988 1.86594 2.10686 2.09574 2.07487 2.12428 2.16542 1.99180 2.07469 2.12015 2.08823 2.12190 2.04882 2.11195 2.05635 2.07149 2.15530 1.91543 1.97960 1.91154 1.88707 1.88378 1.88381 1.93181 1.90788 1.97293 1.87468 1.88865 1.88479 2.04662 2.12428 2.11216 -1.43317 0.68915 2.71103 1.36009 -2.80077 -0.77889 -3.07741 0.03358 0.40749 -2.76470 2.65671 0.56453 -1.49902 -0.81251 -2.90469 1.31494 0.77718 2.86245 -1.35059 -2.60098 -0.51571 1.55444 2.90595 -0.29560 -0.00601 3.07563 -2.85730 1.27194 -0.77963 1.19201 -0.96194 -3.01350 0.97313 -1.13942 3.03818 -3.06100 1.10963 -0.99595 -1.05506 -3.11655 1.06681 2.98984 0.92835 -1.17148 2.94112 -1.16001 0.86726 0.80756 2.98961 -1.26630 -1.23082 0.95124 2.97851 0.11105 3.13666 -3.00107 0.02454 -3.13221 0.02567 -0.02115 3.13674 2.90661 -0.17341 -0.12037 3.08279 -0.00673 -3.11422 3.02100 -0.08648 -3.13101 0.00006 -0.00541 3.12566 -0.01402 -3.13888 3.09224 -0.03262 -3.13456 -0.00958 0.01764 -3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000017 0.004277 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.699454e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 15 16 16 16 17 14 11 6 7 8 8 11 24 9 15 16 9 18 19 10 12 20 21 22 23 11 13 14 25 17 26 17 27 28 29 30 31 32 33 1.8262 1.2703 1.4706 1.4002 1.4727 1.467 1.395 1.0218 1.4774 1.4786 1.4782 1.5544 1.1045 1.1059 1.4382 1.4264 1.1041 1.117 1.123 1.1058 1.4922 1.4125 1.403 1.092 1.4084 1.095 1.4111 1.1043 1.1193 1.1046 1.1034 1.1041 1.1205 1.0924 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 8 8 11 9 9 15 3 3 3 9 9 18 3 3 10 3 3 3 4 4 20 5 5 5 6 6 22 7 7 11 2 2 4 7 7 14 10 10 17 1 1 12 5 5 5 27 27 28 5 5 5 30 30 31 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 7 8 8 11 24 24 15 16 16 9 18 19 18 19 19 10 12 12 4 20 21 20 21 21 6 22 23 22 23 23 11 13 13 4 10 10 14 25 25 17 26 26 12 17 17 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 122.4829 118.0653 116.5475 121.6807 120.0195 116.9591 112.2974 113.4659 111.8039 113.6029 109.6651 107.5788 108.5082 110.4323 106.8406 118.9452 122.3294 118.7025 110.1393 108.7425 110.285 109.3925 110.2489 107.9847 111.92 112.2499 107.9037 109.3626 108.2811 106.9121 120.7186 120.0764 118.8787 121.7134 124.0747 114.1151 118.8813 121.4715 119.6409 121.5761 117.3964 120.9982 117.828 118.6957 123.4736 109.7513 113.4264 109.5213 108.1215 107.9294 107.9303 110.6862 109.3138 113.044 107.4085 108.2092 107.9895 117.2701 121.7045 121.0183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 6 6 8 8 6 6 6 7 7 7 11 11 11 24 24 24 8 8 24 24 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 3 3 3 18 18 18 19 19 19 3 3 12 12 3 3 10 10 7 7 13 13 7 7 11 11 7 7 25 25 10 10 26 26 1 1 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 9 18 19 9 18 19 10 12 10 12 4 20 21 4 20 21 3 20 21 3 20 21 2 10 2 10 6 22 23 6 22 23 27 28 29 27 28 29 30 31 32 30 31 32 5 22 23 5 22 23 5 22 23 11 13 11 13 14 25 14 25 2 4 2 4 17 26 17 26 1 17 1 17 14 33 14 33 13 33 13 -82.0746 39.5282 155.3735 77.9567 -160.4405 -44.5952 -176.3524 1.8872 23.3337 -158.4266 152.2725 32.4116 -85.8193 -46.5133 -166.3743 75.3949 44.5033 163.9698 -77.4263 -149.1202 -29.6537 88.9502 166.4917 -16.9478 -0.2814 176.2791 -163.6874 72.8935 -44.6532 68.3128 -55.1063 -172.653 55.7265 -65.3204 174.0427 -175.4004 63.5526 -57.0842 -60.3681 -178.4807 61.2065 171.3773 53.2648 -67.048 168.4839 -66.4839 49.6728 46.2385 171.2707 -72.5726 -70.5521 54.4801 170.6368 6.3416 179.71 -171.9626 1.4058 -179.4544 1.4642 -1.2107 179.708 166.5659 -9.9016 -6.8807 176.6518 -0.3855 -178.4337 173.1042 -4.944 -179.3969 0.002 -0.2984 179.1005 -0.8041 -179.8461 177.1743 -1.8677 -179.5941 -0.5451 1.0119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.60089999999985 AuxInfo=1/0/N:15,16,17,13,9,6,12,8,14,10,7,11,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3s4;s5s6;s7;s2s4s10;s7;s10;s1s12;s5;s5;s13s14;s6;s6;s8;s8;s9;s9;s4;s12;s13;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.679051 0.000000 5.163162 4.066861 0.000000 6.710730 2.297037 2.398309 0.000000 6.212146 7.706007 3.725357 5.849302 0.000000 5.388448 5.515276 1.454238 3.715409 2.447549 0.000000 4.025925 3.614833 1.393755 2.775778 4.502369 2.485798 0.000000 6.390219 3.610819 1.453879 1.445390 4.452167 2.491238 2.423962 0.000000 5.532247 6.298553 2.443961 4.506465 1.458828 1.525713 3.206225 3.144452 0.000000 4.500497 2.364501 2.432692 2.417601 5.837326 3.775812 1.411303 2.810431 4.468478 0.000000 5.982802 1.226513 2.849232 1.378651 6.480841 4.301075 2.502720 2.480859 5.079347 1.483884 0.000000 2.706218 4.755370 2.459402 4.181286 4.422898 2.918786 1.406609 3.714753 3.374473 2.400683 3.768028 0.000000 3.990415 2.801578 3.724209 3.693680 6.835939 4.942382 2.456909 4.195783 5.517191 1.402084 2.482385 2.783757 0.000000 1.722047 4.988306 3.737255 5.026767 5.669106 4.317525 2.449249 4.845066 4.668575 2.778468 4.260964 1.398759 2.404908 0.000000 6.755218 8.616835 4.846024 6.818249 1.463810 3.754997 5.480728 5.419008 2.402607 6.739029 7.414323 5.295618 7.634767 6.389481 0.000000 7.446419 8.152781 4.193492 6.077022 1.463664 2.856264 5.267416 4.667487 2.402666 6.551461 6.942836 5.441097 7.703539 6.778354 2.402561 0.000000 2.698385 4.187059 4.229625 4.834002 6.761014 5.157644 2.836124 5.038613 5.596073 2.417201 3.763262 2.417739 1.390877 1.389849 7.478336 7.797747 0.000000 4.897034 5.987283 2.120279 4.439583 2.691049 1.097052 2.722455 3.403054 2.188649 4.076854 4.816911 2.723823 5.067208 4.053111 4.060154 3.175975 5.056361 0.000000 6.426469 5.858982 2.052699 3.837001 2.743958 1.095578 3.323867 2.608160 2.176100 4.461534 4.686162 3.937014 5.730554 5.327636 4.105340 2.549812 6.087735 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7.128665 5.562527 1.104255 3.401689 6.756534 4.066954 4.716106 6.040538 5.508580 3.216428 2.310221 7.949127 3.838539 8.156209 0.000000 7.287558 9.092186 5.311556 7.235702 2.180638 4.309583 5.955243 5.799567 2.814630 7.183013 7.854427 5.803516 8.072740 6.891520 1.119305 2.792325 7.967655 4.688906 4.663210 5.784937 5.407605 2.771472 2.974564 7.920177 5.097694 9.038340 1.800305 0.000000 7.013062 9.856820 5.842072 8.060841 2.120826 4.603960 6.381648 6.664169 3.403369 7.751060 8.592869 5.924967 8.547235 6.962733 1.104555 2.675663 8.224325 4.567787 4.964133 6.637122 6.518622 3.862757 3.578697 8.812759 4.985939 9.594868 1.786165 1.798367 0.000000 7.528689 8.145955 4.150929 6.039402 2.134254 2.748751 5.255938 4.756883 2.748151 6.556103 6.929384 5.433772 7.722027 6.801420 3.405223 1.103424 7.858061 2.885097 2.242119 4.257735 5.121571 3.091090 3.769483 6.555526 4.745921 8.673606 4.233879 3.830148 3.648954 0.000000 7.972757 9.592307 5.480871 7.533604 2.117463 4.039301 6.411762 6.159184 3.414449 7.789209 8.338810 6.304112 8.837266 7.578082 2.642666 1.104064 8.773104 4.047766 3.852621 5.772235 6.302283 3.760621 4.207765 8.113920 5.432000 9.848609 3.643107 3.066772 2.390749 1.779174 0.000000 8.260885 8.695793 4.793369 6.500947 2.176585 3.557320 5.921739 5.075980 2.798127 7.157196 7.469444 6.169115 8.342855 7.517687 2.815194 1.120549 8.528352 4.052964 3.218430 4.574405 5.065609 2.596523 3.755718 6.968917 5.525079 9.265428 3.828324 2.698984 3.156556 1.801644 1.799656 0.000000 2.927554 4.966483 5.363036 5.862918 7.773399 6.299848 3.963347 6.142195 6.781750 3.458101 4.687919 3.462280 2.189506 2.184724 8.275848 8.997714 1.092374 6.083968 7.238779 7.171425 6.284319 7.368082 6.018756 6.730720 4.342806 2.546637 7.544616 8.850204 9.055824 8.885695 9.735122 9.554383 0.000000 0.4425295 0.2937860 0.1836115 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= 203 203 203 204 204 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47990 LenC2= 8547 LenP2D= 27705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.98D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1165.03968636294 -1164.97994811329 0.059738249645 -1165.23088967931 -0.250941566019 -1165.25340143558 -0.022511756270 -1165.37315244610 -0.119751010519 -1165.37630191939 -0.003149473293 -1165.37715571915 -0.000853799755 -1165.37729569610 -0.000139976955 -1165.37730415341 -0.000008457301 -1165.37727743538 0.000026718023 -1165.37727714053 0.000000294850 -1165.37727775740 -0.000000616868 -1165.37727786930 -0.000000111896 -1165.37727793054 -0.000000061245 -1165.37727793328 -0.000000002743 -1165.37727793354 -0.000000000255 -1165.37727793352 0.000000000021 -1165.37727793353 -0.000000000014 -1165.37727793 18 1.161770615111e+03 -5.375141994609e+03 1.728358281067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35065806e+00 9.01901035e-01 -2.88839389e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009100789 -0.042991106 0.003340232 0.057274211 0.029180679 -0.003841615 0.011176952 -0.001967142 0.009175804 0.004733752 0.006152901 0.007473011 -0.005599515 -0.005398015 0.002127451 0.006149095 0.008086929 -0.001716387 -0.001546373 -0.006280359 0.000545150 -0.000695816 0.004736339 -0.002473331 -0.004187178 -0.010430818 0.007947976 0.004872829 0.015770919 -0.005133910 -0.033787971 -0.024941431 0.001035286 -0.015344660 -0.013412233 0.005232085 -0.002671143 0.000198929 -0.000268393 -0.001061950 0.038227940 0.000717558 -0.002405558 -0.011172330 0.001627389 -0.011394385 -0.006180543 0.011247607 0.019342893 -0.009716900 -0.004678080 0.001493050 -0.006181149 -0.000308223 -0.004012310 0.004844910 0.001240772 -0.008765012 -0.000065816 0.003573774 -0.008997045 -0.001518003 -0.012860492 0.001171742 0.013529203 -0.008455029 0.003264059 -0.005293527 -0.001222232 0.003502624 0.004663998 0.000870721 -0.004819012 -0.000852331 0.000930982 0.002209066 0.007430084 -0.000029973 0.004537235 -0.003518353 -0.002569058 -0.002741015 0.009644867 -0.011062189 -0.005334020 -0.000570208 0.002440428 0.004438312 0.002003133 0.004183379 -0.004843337 -0.002795514 -0.001952973 0.000633656 0.013751838 -0.006517154 0.002507614 -0.004936890 -0.000620565 0.057274211 0.011554341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1165.39639803427 -1165.39641189498 -0.000013860714 -1165.39641169419 0.000000200796 -1165.39641195843 -0.000000264244 -1165.39641198997 -0.000000031537 -1165.39641199345 -0.000000003480 -1165.39641199414 -0.000000000691 -1165.39641199419 -0.000000000055 -1165.39641199422 -0.000000000027 -1165.39641199 9 1.160645693156e+03 -5.327931411343e+03 1.705469082555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702700 -18.729951 -14.042180 -14.030738 -14.005534 -10.002849 -9.993038 -9.972268 -9.969569 -9.950396 -9.936666 -9.923994 -9.921305 -9.919962 -9.919225 -9.916664 -9.912705 -9.181744 -7.007420 -6.993894 -6.993414 -0.946002 -0.905132 -0.851559 -0.836744 -0.807705 -0.763232 -0.705950 -0.694124 -0.684671 -0.649567 -0.637896 -0.608333 -0.589968 -0.548385 -0.535947 -0.515937 -0.499072 -0.477459 -0.456177 -0.450226 -0.438142 -0.432703 -0.417700 -0.410827 -0.405401 -0.399839 -0.394872 -0.382554 -0.365811 -0.360649 -0.353280 -0.350967 -0.342593 -0.337938 -0.335371 -0.334341 -0.320822 -0.317495 -0.296808 -0.268875 -0.261776 -0.226230 -0.221078 -0.203141 -0.187250 -0.175016 -0.074147 -0.039519 -0.015425 0.009041 0.043589 0.055549 0.061677 0.076378 0.081788 0.093615 0.100610 0.102602 0.110808 0.119679 0.123166 0.127489 0.132991 0.139957 0.146931 0.155196 0.157556 0.161827 0.168516 0.174338 0.186404 0.190359 0.194618 0.206621 0.218008 0.224754 0.228519 0.231776 0.242670 0.245753 0.255061 0.264003 0.273160 0.281933 0.290602 0.294681 0.306735 0.308775 0.312865 0.323525 0.333041 0.338729 0.345885 0.349509 0.352268 0.358955 0.373348 0.374908 0.377682 0.392919 0.395530 0.403872 0.412590 0.416427 0.423299 0.431705 0.436261 0.451080 0.460810 0.484456 0.490847 0.504649 0.524482 0.538287 0.546140 0.571623 0.603037 0.611961 0.616278 0.635776 0.643794 0.660145 0.681710 0.688331 0.708464 0.725436 0.745682 0.762886 0.772872 0.787473 0.801563 0.816183 0.827858 0.844892 0.858055 0.874158 0.895708 0.897477 0.916779 0.938750 0.956987 0.972165 0.982615 1.016443 1.018835 1.030439 1.034617 1.052602 1.059200 1.076300 1.079443 1.118824 1.126780 1.130350 1.153740 1.173965 1.190454 1.212316 1.216778 1.270382 1.287963 1.313113 1.363498 1.435433 1.451783 1.489178 1.559075 1.705976 5.875245 5.909846 5.913525 8.823626 22.271046 22.475975 22.500819 22.513375 22.558598 22.562045 22.582209 22.600931 22.628721 22.691283 22.695089 22.779525 31.479927 31.512164 31.546337 41.568509 217.726630 137.016874 29.117793 22.046235 22.045179 22.050207 15.956946 15.959626 15.956239 15.955413 15.957827 15.958068 15.957680 15.957739 15.952645 15.953403 15.954422 15.954617 21.398071 20.479133 20.497367 20.497556 2.329168 1.952829 1.772635 2.051797 1.984082 2.195737 1.659586 1.627850 1.958045 1.417121 1.629094 1.537596 1.784181 1.585020 1.408493 1.417638 1.614912 1.368465 1.166928 1.390530 1.164937 1.220924 1.339403 1.350075 1.662095 1.250198 1.584885 1.163489 1.142606 1.160803 1.964930 1.456782 1.298400 1.488276 1.303167 1.384278 1.380316 1.596706 1.722222 2.381822 1.491878 1.681143 2.033222 2.343887 1.615141 1.666517 1.758508 1.558254 2.652974 1.908746 1.355310 1.268668 1.344421 1.515012 1.324832 1.381582 1.333944 1.345799 1.566394 1.297213 1.279113 1.539192 1.238871 1.466826 1.225092 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10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97463 1.01025 1.08756 0.93056 1.80221 1.78305 1.80230 0.22736 0.22887 0.22791 0.91640 0.67219 0.91145 0.95077 0.59071 0.97986 1.13252 0.85919 0.97218 0.85990 1.05365 1.28287 1.03888 0.25139 0.43649 0.38721 1.15910 0.83114 0.80887 0.72633 0.96595 0.94822 1.18128 0.12323 0.05483 0.36670 1.15915 0.83116 0.82244 0.71116 0.94240 0.98440 1.18930 0.05715 0.21025 0.46558 1.15939 0.83096 0.83205 0.72665 0.90696 1.05413 1.04953 0.07717 0.21329 0.22967 1.17432 0.81418 0.73196 0.66020 0.77338 0.96164 0.90193 0.07833 0.24148 0.12564 1.17439 0.81390 0.76487 0.32943 0.88655 0.89374 0.79132 -0.10899 -0.10344 0.17225 1.17434 0.81429 0.73921 0.65168 0.82838 0.82938 0.95163 0.07450 0.09773 0.20158 1.17435 0.81419 0.73239 0.62452 0.81960 0.91975 0.88558 0.04903 0.21752 0.11782 1.17425 0.81393 0.74449 0.46521 0.89635 0.90001 0.84377 -0.14326 -0.01827 0.23593 1.17452 0.81399 0.78969 0.21561 0.84867 0.90223 0.74187 0.05181 0.16247 0.17736 1.17426 0.81405 0.74380 0.51556 0.93339 0.88916 0.83072 0.14085 -0.00733 0.26020 1.17440 0.81399 0.75634 0.56899 0.94984 0.91765 0.73678 0.16835 0.03340 0.21675 1.17454 0.81387 0.75059 0.68613 0.94433 0.75736 0.81798 -0.00557 -0.05967 0.23884 1.17430 0.81433 0.73458 0.68554 0.91528 0.90190 0.85531 0.20302 0.18100 0.14832 1.17429 0.81435 0.73351 0.69388 0.89171 0.87426 0.91061 0.17445 0.16700 0.18572 1.17433 0.81412 0.74741 0.53502 0.89968 0.92964 0.80443 0.05412 0.08882 0.23529 0.51149 0.23647 0.51647 0.25065 0.51607 0.26046 0.51304 0.25468 0.51139 0.29922 0.51600 0.23868 0.48936 0.18557 0.51178 0.21365 0.50865 0.21539 0.51330 0.25546 0.50896 0.29999 0.51280 0.26059 0.51611 0.25299 0.51268 0.25863 0.50797 0.30297 0.51109 0.22984 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.063935 -0.274286 -0.165653 -0.372983 -0.079793 -0.463059 0.385982 -0.362709 -0.354769 0.087587 0.121781 -0.294669 -0.336484 -0.118386 -0.613585 -0.619780 -0.282863 0.252042 0.232875 0.223477 0.232285 0.189384 0.245322 0.325077 0.274568 0.275963 0.231241 0.191044 0.226615 0.230902 0.228687 0.189057 0.259063 0.00000 -2.45226406e+00 1.01323250e+00 -3.29808547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2330 2.5754 -0.8383 6.7960 -112.6372 -108.3588 -110.0826 -12.6180 -0.3817 1.9620 -2.2777 2.0007 0.2769 -12.6180 -0.3817 1.9620 -74.0617 140.7341 4.4702 -14.9523 -29.2219 -8.0678 1.8698 28.3930 0.2799 -2.5805 -4442.2795 -2653.1363 -291.1378 -175.1090 -35.9179 57.3037 -2.4753 -14.8396 -27.5687 -1289.4023 -807.3558 -513.2341 27.1056 -2.5822 21.0255 0 -1165.396412 4.507E-9 3.508E-5 -1.6933772,1.487477,0.2059003,-9.3812044,-0.2837918,1.458682 C01 [X(C12H16Cl1N3O1)] -2.4522641 1.0132325 -0.3298085 @ -0.000029710 -0.000129153 0.000000683 0.000035967 0.000001935 -0.000001333 0.000002346 -0.000041482 -0.000018480 -0.000007882 0.000013316 -0.000046887 0.000023929 0.000006761 0.000008693 0.000002268 -0.000008105 0.000003876 -0.000020601 0.000070001 0.000020259 0.000031237 0.000020434 0.000001476 0.000005661 0.000017258 -0.000005368 0.000039265 0.000012085 -0.000000984 -0.000116621 -0.000033756 0.000026401 -0.000010677 -0.000061166 0.000003360 0.000013146 -0.000028662 -0.000001565 0.000049444 0.000228083 -0.000019839 -0.000044093 -0.000002534 -0.000038276 -0.000013719 0.000025290 -0.000014273 -0.000017191 -0.000025524 0.000000935 -0.000009216 0.000009137 -0.000009708 0.000009072 -0.000011618 0.000003263 0.000008782 -0.000007916 -0.000007846 0.000013249 -0.000012037 0.000034256 -0.000002208 -0.000023697 0.000017841 0.000007017 0.000017885 -0.000002927 0.000012469 -0.000022518 0.000029253 0.000008209 -0.000001466 -0.000011154 -0.000008747 0.000003830 0.000001154 -0.000005364 0.000006739 0.000005655 0.000018094 -0.000011872 0.000021912 0.000010835 0.000007163 -0.000012180 -0.000010890 -0.000016249 0.000001578 0.000003677 0.000010227 -0.000003699 0.000013567 -0.000017186 0.000011750 -0.000011317 0.000004796 0.000002173 237.60089999999985 AuxInfo=1/0/N:15,16,17,13,9,6,12,8,14,10,7,11,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3s4;s5s6;s7;s2s4s10;s7;s10;s1s12;s5;s5;s13s14;s6;s6;s8;s8;s9;s9;s4;s12;s13;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000063534 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.60089999999985 0 1 AuxInfo=1/0/N:15,16,17,13,9,6,12,8,14,10,7,11,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3s4;s5s6;s7;s2s4s10;s7;s10;s1s12;s5;s5;s13s14;s6;s6;s8;s8;s9;s9;s4;s12;s13;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7456.inp" -scrdir="/scratch/" chk=000063534-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 000063534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000235 0.000059 0.038773 0.011933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.458259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.4202080472 210 484 210 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60089999999985 AuxInfo=1/0/N:15,16,17,13,9,6,12,8,14,10,7,11,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3s4;s5s6;s7;s2s4s10;s7;s10;s1s12;s5;s5;s13s14;s6;s6;s8;s8;s9;s9;s4;s12;s13;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.865994 0.000000 5.248382 4.141756 0.000000 6.825563 2.328655 2.410111 0.000000 6.177684 7.915234 3.817877 6.030917 0.000000 5.494141 5.595984 1.470621 3.724563 2.512702 0.000000 4.107528 3.715010 1.400193 2.805376 4.557830 2.516942 0.000000 6.497590 3.657407 1.472702 1.466999 4.647305 2.523783 2.443897 0.000000 5.684117 6.522594 2.531718 4.658925 1.477413 1.554436 3.324748 3.272061 0.000000 4.621224 2.442157 2.445014 2.423513 5.936970 3.816832 1.438182 2.803862 4.618607 0.000000 6.106041 1.270291 2.881979 1.394984 6.644974 4.344345 2.547026 2.499517 5.255366 1.492156 0.000000 2.774026 4.885484 2.476181 4.230571 4.398163 2.953307 1.426429 3.755146 3.473774 2.464458 3.836049 0.000000 4.092384 2.895186 3.736867 3.718373 6.906971 4.985288 2.469754 4.200686 5.670062 1.412508 2.501509 2.831438 0.000000 1.826174 5.074434 3.735572 5.041114 5.655693 4.354913 2.436421 4.855128 4.788439 2.795075 4.280849 1.402956 2.407455 0.000000 6.483869 8.875279 4.940906 7.093825 1.478631 3.820426 5.484311 5.693769 2.454954 6.809301 7.617345 5.143572 7.638666 6.223242 0.000000 7.495832 8.556165 4.479290 6.463649 1.478217 3.078322 5.495142 5.074165 2.471269 6.830850 7.305796 5.553720 7.942477 6.885941 2.448504 0.000000 2.792960 4.293363 4.270680 4.885138 6.815696 5.233850 2.871098 5.079767 5.769012 2.462142 3.807921 2.478546 1.408396 1.411070 7.408351 7.995230 0.000000 4.932382 6.032335 2.115613 4.418954 2.650382 1.104484 2.704076 3.427073 2.173971 4.079814 4.823019 2.688924 5.060886 4.030274 3.960085 3.295304 5.073996 0.000000 6.529592 5.918476 2.090026 3.835392 2.866537 1.105928 3.362557 2.662067 2.199914 4.501071 4.722346 3.974549 5.771900 5.362381 4.281517 2.867344 6.161445 1.775024 0.000000 7.343166 4.435743 2.105430 2.108734 4.591268 2.614094 3.350550 1.104108 3.396625 3.830392 3.384665 4.571115 5.241122 5.775450 5.739354 4.687356 6.097368 3.576484 2.284418 0.000000 6.658908 4.027664 2.134761 2.129340 4.670952 3.015871 2.860742 1.117016 3.231016 3.149927 2.941834 4.044559 4.420396 5.066410 5.473141 5.212401 5.262412 4.003013 3.296846 1.796769 0.000000 6.571493 6.519110 2.850838 4.513446 2.168005 2.198824 3.810506 3.057404 1.122974 4.905202 5.288748 4.251243 6.051054 5.530644 2.860924 2.740953 6.342613 3.098280 2.503968 3.043565 2.758331 0.000000 4.875604 6.377898 2.699595 4.810623 2.099985 2.171946 3.023186 3.553725 1.105775 4.273070 5.138432 2.906186 5.125583 4.066830 2.566579 3.400689 5.067806 2.571331 3.091245 3.980780 3.345826 1.790608 0.000000 7.828067 2.531696 3.312236 1.021827 6.766083 4.496487 3.820157 2.167054 5.429960 3.354172 2.069435 5.243327 4.552918 6.035184 7.854771 7.036038 5.797418 5.232169 4.403317 2.400853 2.727529 5.155735 5.685684 0.000000 2.873737 5.859610 2.757000 4.904485 3.587188 2.646331 2.203106 4.160982 2.965442 3.468413 4.739906 1.092023 3.922876 2.162453 4.308075 4.793894 3.453372 2.142159 3.692037 4.797960 4.437905 3.931530 2.441402 5.895950 0.000000 4.975890 2.541820 4.592258 4.031487 7.929045 5.930396 3.444944 4.802147 6.641764 2.148895 2.659923 3.925463 1.095039 3.415326 8.661094 8.922464 2.184317 6.066740 6.637384 5.827428 4.990310 6.925826 6.121515 4.693866 5.017143 0.000000 5.668730 8.663395 4.930696 7.105211 2.123509 4.018384 5.193858 5.790723 2.677320 6.469668 7.434666 4.654028 7.128665 5.562528 1.104254 3.401688 6.756534 4.066954 4.716106 6.040538 5.508581 3.216428 2.310221 7.949126 3.838540 8.156210 0.000000 7.287558 9.092186 5.311555 7.235701 2.180637 4.309582 5.955243 5.799566 2.814629 7.183012 7.854427 5.803515 8.072739 6.891520 1.119305 2.792324 7.967654 4.688905 4.663210 5.784936 5.407605 2.771471 2.974564 7.920176 5.097693 9.038340 1.800304 0.000000 7.013062 9.856820 5.842071 8.060841 2.120826 4.603960 6.381647 6.664169 3.403369 7.751059 8.592869 5.924966 8.547235 6.962732 1.104555 2.675662 8.224325 4.567787 4.964133 6.637121 6.518622 3.862757 3.578697 8.812759 4.985940 9.594868 1.786164 1.798367 0.000000 7.528689 8.145955 4.150929 6.039403 2.134254 2.748751 5.255939 4.756883 2.748150 6.556103 6.929385 5.433772 7.722028 6.801420 3.405223 1.103424 7.858061 2.885098 2.242119 4.257735 5.121571 3.091090 3.769483 6.555526 4.745922 8.673607 4.233879 3.830147 3.648953 0.000000 7.972757 9.592307 5.480871 7.533604 2.117463 4.039301 6.411761 6.159184 3.414448 7.789209 8.338811 6.304111 8.837266 7.578081 2.642666 1.104064 8.773104 4.047765 3.852621 5.772235 6.302283 3.760621 4.207765 8.113920 5.432000 9.848609 3.643107 3.066772 2.390749 1.779174 0.000000 8.260886 8.695794 4.793369 6.500948 2.176585 3.557320 5.921740 5.075980 2.798127 7.157196 7.469444 6.169116 8.342856 7.517687 2.815194 1.120549 8.528352 4.052964 3.218430 4.574405 5.065609 2.596523 3.755718 6.968917 5.525080 9.265429 3.828324 2.698983 3.156556 1.801643 1.799657 0.000000 2.927554 4.966483 5.363036 5.862918 7.773399 6.299848 3.963347 6.142195 6.781750 3.458101 4.687919 3.462279 2.189506 2.184723 8.275847 8.997714 1.092374 6.083967 7.238779 7.171424 6.284318 7.368082 6.018756 6.730720 4.342805 2.546637 7.544616 8.850203 9.055823 8.885695 9.735121 9.554384 0.000000 C12H16ClN3O 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 0 237.60089999999985 AuxInfo=1/0/N:15,16,17,13,9,6,12,8,14,10,7,11,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,7.3,9.3,10.3,11.3,12.3,17.1/rA:33ClO1NNNCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3s4;s5s6;s7;s2s4s10;s7;s10;s1s12;s5;s5;s13s14;s6;s6;s8;s8;s9;s9;s4;s12;s13;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4425295 0.2937859 0.1836115 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47990 LenC2= 8547 LenP2D= 27705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.98D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1165.08344426696 -1164.38885837386 0.694585893102 -1165.00454951498 -0.615691141125 -1165.31212403406 -0.307574519080 -1165.37650345256 -0.064379418498 -1165.39309298970 -0.016589537135 -1165.39591712762 -0.002824137927 -1165.39640141128 -0.000484283654 -1165.39644883783 -0.000047426550 -1165.39646096820 -0.000012130371 -1165.39646433047 -0.000003362269 -1165.39639227219 0.000072058275 -1165.39639261660 -0.000000344405 -1165.39639251168 0.000000104918 -1165.39639267367 -0.000000161991 -1165.39639270161 -0.000000027945 -1165.39639270209 -0.000000000480 -1165.39639270219 -0.000000000099 -1165.39639270221 -0.000000000015 -1165.39639270 19 1.160645558795e+03 -5.327931010110e+03 1.705468850565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139751. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 4.15D+02 1.07D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.82D+02 2.60D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 7.42D-01 1.44D-01. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 3.86D-04 2.73D-03. 62 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 6.65D-08 2.25D-05. 7 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 7.98D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.55D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 467 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.365 2.166 205.621 10.470 -0.588 93.401 362.813 1.935 385.834 35.058 -4.142 152.397 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2222.200S Fri Jun 2 06:59:31 2017 -100.70271 -18.72996 -14.04217 -14.03075 -14.00553 -10.00286 -9.99304 -9.97227 -9.96957 -9.95040 -9.93667 -9.92399 -9.92130 -9.91997 -9.91923 -9.91667 -9.91271 -9.18175 -7.00743 -6.99390 -6.99342 -0.94601 -0.90513 -0.85156 -0.83675 -0.80771 -0.76323 -0.70595 -0.69412 -0.68467 -0.64957 -0.63790 -0.60833 -0.58997 -0.54839 -0.53595 -0.51594 -0.49907 -0.47746 -0.45618 -0.45023 -0.43814 -0.43270 -0.41770 -0.41083 -0.40540 -0.39984 -0.39487 -0.38255 -0.36582 -0.36065 -0.35328 -0.35097 -0.34259 -0.33794 -0.33537 -0.33434 -0.32082 -0.31750 -0.29681 -0.26887 -0.26178 -0.22623 -0.22108 -0.20315 -0.18725 -0.17501 -0.07415 -0.03952 -0.01543 0.00904 0.04358 0.05554 0.06168 0.07638 0.08179 0.09362 0.10061 0.10260 0.11081 0.11968 0.12317 0.12749 0.13299 0.13996 0.14693 0.15520 0.15756 0.16182 0.16852 0.17434 0.18641 0.19036 0.19462 0.20662 0.21800 0.22475 0.22850 0.23178 0.24267 0.24575 0.25506 0.26399 0.27315 0.28190 0.29060 0.29466 0.30673 0.30877 0.31287 0.32352 0.33304 0.33872 0.34589 0.34950 0.35227 0.35896 0.37335 0.37491 0.37767 0.39290 0.39552 0.40387 0.41258 0.41638 0.42326 0.43170 0.43627 0.45106 0.46081 0.48444 0.49084 0.50465 0.52448 0.53830 0.54613 0.57162 0.60303 0.61195 0.61628 0.63579 0.64381 0.66014 0.68172 0.68833 0.70848 0.72545 0.74567 0.76288 0.77287 0.78747 0.80156 0.81618 0.82785 0.84490 0.85803 0.87415 0.89571 0.89748 0.91678 0.93875 0.95697 0.97215 0.98261 1.01645 1.01884 1.03044 1.03461 1.05260 1.05920 1.07630 1.07945 1.11881 1.12677 1.13035 1.15374 1.17396 1.19046 1.21231 1.21678 1.27038 1.28797 1.31310 1.36351 1.43544 1.45180 1.48919 1.55907 1.70597 5.87525 5.90983 5.91354 8.82362 22.27104 22.47597 22.50082 22.51337 22.55859 22.56204 22.58221 22.60093 22.62871 22.69128 22.69509 22.77952 31.47991 31.51217 31.54635 41.56850 217.72662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.063961 -0.274299 -0.165563 -0.373080 -0.079722 -0.463075 0.386032 -0.362725 -0.354920 0.087471 0.121881 -0.294729 -0.336445 -0.118326 -0.613693 -0.619705 -0.282876 0.252061 0.232897 0.223493 0.232288 0.189433 0.245332 0.325094 0.274566 0.275966 0.231257 0.191070 0.226633 0.230891 0.228662 0.189032 0.259061 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 Cl O N N N C C C C C C C C C C C C -0.063961 -0.274299 -0.165563 -0.047986 -0.079722 0.021883 0.386032 0.093056 0.079845 0.087471 0.121881 -0.020164 -0.060479 -0.118326 0.035266 0.028880 -0.023815 0.00000 -2.50591480e+00 -8.70963417e-01 3.33439348e-01 2.01364711e+02 2.16554471e+00 2.05620579e+02 1.04702442e+01 -5.88098285e-01 9.34014729e+01 -9.1145 0.0013 0.0024 0.0024 0.1388 6.0748 25.3599 30.3933 42.2975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2377 30.1660 42.2105 83.4315 107.6873 117.7398 163.8802 187.2262 191.6204 212.2939 226.8778 241.1263 253.1846 279.5007 310.8909 335.9497 348.8058 383.6265 416.1097 429.3048 438.9994 496.3267 514.9682 541.8901 550.7412 586.5068 597.1212 672.5914 693.1415 742.7859 759.4467 792.5788 815.6797 823.0379 834.6029 845.9993 972.0812 973.5400 1002.0520 1014.4642 1033.5003 1054.1010 1062.8242 1081.1857 1082.9856 1089.8248 1119.0587 1140.3767 1145.7229 1165.8939 1198.5419 1241.4669 1255.3729 1265.9015 1272.7918 1291.4409 1299.8678 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