Gaussian 09 GINC-KIMIK2023 CBGUSER 000281291 EM64L-G09RevD.01 27-Apr-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 239.6348999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,10,11,12,13,9,8,7,5,6,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22763.inp" -scrdir="/scratch/" chk=000281291.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 000281291 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 35 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 1 34.9688527 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 1.0078250 3 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 3 4 7 6 19 5 8 9 11 12 13 10 20 14 21 10 22 23 15 24 16 25 17 26 15 27 28 18 29 18 30 31 1.9308 1.5242 1.4477 1.4035 1.5234 1.0983 1.4545 1.437 1.4327 1.4354 1.423 1.4241 1.425 1.0942 1.3974 1.0947 1.3933 1.0964 1.0951 1.3938 1.0966 1.4233 1.0971 1.4207 1.0947 1.4299 1.0955 1.0953 1.4197 1.0957 1.4209 1.0958 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 2 2 6 2 2 5 4 4 9 3 3 12 2 2 10 4 4 14 5 5 10 7 7 9 5 5 15 6 6 16 6 6 17 8 8 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 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 4 7 7 2 6 19 6 19 19 5 8 8 9 11 11 12 13 13 10 20 20 14 21 21 10 22 22 9 23 23 15 24 24 16 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 120.1917 120.376 119.3924 109.6427 109.4915 101.3618 114.7076 111.2248 109.5787 118.5787 123.8293 117.5914 119.8521 119.6086 120.5393 118.335 122.7383 118.8923 121.6821 119.1393 119.1471 121.4817 120.2391 118.2788 120.4204 118.9163 120.6628 120.0738 119.4806 120.445 121.1336 118.4494 120.417 120.7063 119.8207 119.4723 120.467 119.611 119.8962 120.5957 119.8159 119.5883 119.5878 120.5249 119.8873 120.0686 119.789 120.141 120.3743 119.736 119.8887 119.4845 120.2716 120.2415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 7 7 3 3 4 4 1 1 2 2 19 19 2 2 8 8 2 2 5 5 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 2 2 20 20 4 4 21 21 5 5 22 22 5 5 24 24 6 6 25 25 6 6 26 26 8 8 27 27 12 12 29 29 13 13 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 1 6 19 1 6 19 5 8 5 8 10 20 10 20 12 13 12 13 12 13 9 11 9 11 14 21 14 21 10 22 10 22 15 24 15 24 16 25 16 25 17 26 17 26 9 23 9 23 15 27 15 27 7 23 7 23 14 28 14 28 18 29 18 29 18 30 18 30 11 28 11 28 17 31 17 31 16 31 16 31 -133.9531 102.3906 -22.6675 48.3601 -75.2962 159.6457 -177.5566 2.1668 0.1529 179.8763 177.6805 -4.3812 -0.0247 177.9136 133.7561 -48.4071 -102.507 75.3298 23.4099 -158.7533 -0.0827 179.9811 -179.8235 0.2403 179.8722 0.1003 -0.4018 179.8262 -0.1206 -179.8622 179.8151 0.0735 -0.0555 179.9347 -179.9913 -0.0011 176.9787 -2.7311 -0.9431 179.3471 -177.268 4.581 0.5572 -177.5938 -0.1815 179.5342 -178.1197 1.596 0.3743 -179.65 -179.8494 0.1263 0.2522 -179.4607 179.9892 0.2763 0.0163 179.9851 -179.9737 -0.005 0.5774 -179.8477 -179.7117 -0.1368 0.1951 -179.4338 178.3409 -1.288 -0.1736 179.8574 179.8506 -0.1183 0.1855 179.6246 -179.3879 0.0512 -0.5689 179.9918 179.0594 -0.3798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 186 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 31 31 31 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= 48621 LenC2= 8690 LenP2D= 28480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.17D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00393 0.01265 0.01304 0.01509 0.01555 0.01639 0.01663 0.01776 0.01783 0.01789 0.01791 0.01805 0.01809 0.01817 0.01819 0.01833 0.01844 0.01881 0.01915 0.01935 0.01952 0.01959 0.01996 0.02040 0.02337 0.05116 0.07249 0.11935 0.14317 0.15739 0.15935 0.15990 0.15999 0.16000 0.16000 0.16001 0.16001 0.16005 0.16013 0.16069 0.16921 0.19181 0.21931 0.21993 0.22009 0.22098 0.22571 0.22947 0.23329 0.23659 0.23884 0.24470 0.24885 0.29011 0.31214 0.32458 0.33955 0.34057 0.34065 0.34091 0.34145 0.34162 0.34172 0.34183 0.34213 0.34230 0.34268 0.34321 0.34396 0.35600 0.38010 0.38667 0.38915 0.39111 0.39257 0.39722 0.40276 0.40570 0.40912 0.42078 0.42514 0.43040 0.44759 0.45622 0.45941 0.51617 RFO step: Lambda=-1.58145531D-07. 1 2 0.00101374 0.00000053 0.00000033 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.67422 2.87813 2.74087 2.64259 2.86315 2.08278 2.74331 2.71537 2.70907 2.71058 2.68208 2.67905 2.70033 2.06709 2.64024 2.06823 2.63323 2.07199 2.06970 2.63703 2.07240 2.66622 2.07356 2.66723 2.06968 2.70146 2.07030 2.06995 2.67371 2.07035 2.67304 2.07051 2.07062 2.06097 2.13816 2.08393 1.93711 1.87790 1.74530 2.02572 1.93165 1.92495 2.07456 2.14923 2.05939 2.08861 2.08495 2.10962 2.08254 2.12166 2.07896 2.11946 2.07665 2.08676 2.11582 2.09328 2.07392 2.09986 2.07651 2.10681 2.09984 2.08126 2.10205 2.11249 2.06883 2.10187 2.10509 2.08500 2.09302 2.09986 2.08603 2.09727 2.10390 2.09212 2.08715 2.08974 2.10201 2.09143 2.09363 2.09361 2.09595 2.09923 2.09084 2.09311 2.08960 2.09662 2.09697 -2.76530 1.36700 -0.84383 0.39338 -1.75750 2.31485 -3.14104 -0.00048 -0.01599 3.12457 3.13219 -0.03651 0.00791 3.12239 1.49261 -1.64117 -2.60909 0.54031 -0.39491 2.75450 0.01296 -3.12987 -3.12765 0.01270 3.12955 -0.03181 -0.01306 3.10876 -0.00165 -3.14032 3.14120 0.00253 -0.00426 3.13924 3.13608 -0.00361 -3.13456 -0.00604 -0.00059 3.12793 3.13260 -0.01727 -0.00120 3.13212 0.00365 3.13569 -3.11068 0.02136 0.00476 3.14129 -3.11727 0.01926 -0.00677 -3.13870 3.13185 -0.00008 -0.00431 -3.14139 3.13534 -0.00173 0.00202 -3.14114 -3.12644 0.01359 0.00154 3.14002 -3.13172 0.00675 0.00416 3.14127 -3.13238 0.00473 -0.00168 -3.14109 3.14149 0.00207 -0.00010 3.13931 -3.13857 0.00084 -0.00008 -0.00004 0.00002 -0.00003 0.00013 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00008 -0.00010 0.00002 -0.00002 0.00006 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00007 -0.00005 0.00004 -0.00005 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00005 0.00005 0.00006 0.00003 0.00002 -0.00010 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00013 0.00008 0.00018 0.00031 0.00027 0.00036 0.00013 0.00000 -0.00005 -0.00018 -0.00010 -0.00038 0.00009 -0.00019 0.00033 0.00017 0.00032 0.00016 0.00028 0.00012 -0.00002 -0.00006 0.00010 0.00006 0.00007 0.00009 -0.00006 -0.00004 0.00005 0.00006 0.00010 0.00010 -0.00003 0.00000 -0.00008 -0.00005 -0.00013 -0.00024 0.00002 -0.00008 0.00015 0.00003 0.00000 -0.00012 -0.00005 -0.00018 0.00023 0.00011 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00011 -0.00003 0.00010 0.00000 0.00006 -0.00003 0.00002 -0.00004 -0.00007 0.00006 0.00003 0.00001 -0.00011 0.00013 0.00002 0.00000 -0.00005 0.00002 -0.00003 0.00005 0.00007 0.00008 0.00010 -0.00003 -0.00005 0.00008 0.00006 -0.00063 -0.00006 -0.00005 -0.00003 0.00038 -0.00008 0.00001 0.00006 -0.00002 0.00002 0.00005 -0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00006 0.00000 0.00000 -0.00002 0.00000 -0.00016 0.00001 0.00009 -0.00003 0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00016 -0.00001 0.00002 0.00022 -0.00027 0.00003 -0.00010 0.00037 0.00025 -0.00035 -0.00017 0.00010 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00012 0.00025 -0.00013 -0.00004 0.00005 -0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00003 0.00005 0.00003 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00006 -0.00019 0.00013 0.00009 0.00014 -0.00023 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00010 -0.00013 -0.00005 -0.00004 0.00010 0.00001 -0.00010 0.00009 0.00047 0.00032 0.00062 0.00133 0.00118 0.00149 0.00058 -0.00035 -0.00026 -0.00119 -0.00056 -0.00060 0.00032 0.00027 -0.00115 -0.00107 -0.00123 -0.00116 -0.00167 -0.00159 0.00006 0.00019 0.00094 0.00107 -0.00009 0.00010 -0.00102 -0.00082 0.00009 -0.00013 -0.00004 -0.00026 -0.00046 -0.00045 -0.00033 -0.00032 0.00035 0.00030 0.00027 0.00023 -0.00028 -0.00030 -0.00020 -0.00022 -0.00017 0.00037 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0.00001 -0.00011 0.00010 0.00059 0.00040 0.00080 0.00164 0.00145 0.00185 0.00071 -0.00035 -0.00031 -0.00137 -0.00066 -0.00098 0.00041 0.00008 -0.00082 -0.00090 -0.00092 -0.00099 -0.00139 -0.00147 0.00004 0.00013 0.00105 0.00113 -0.00003 0.00019 -0.00108 -0.00086 0.00015 -0.00007 0.00006 -0.00016 -0.00049 -0.00045 -0.00041 -0.00037 0.00021 0.00007 0.00029 0.00015 -0.00013 -0.00027 -0.00021 -0.00035 -0.00022 0.00019 0.00010 0.00051 0.00036 0.00040 0.00015 0.00019 -0.00006 -0.00048 0.00016 -0.00026 -0.00024 0.00003 -0.00028 -0.00001 -0.00018 0.00007 -0.00003 0.00022 0.00001 0.00020 0.00015 0.00034 0.00032 0.00005 0.00028 0.00000 -0.00002 0.00010 -0.00027 -0.00015 0.00010 -0.00002 -0.00009 -0.00021 3.67346 2.87813 2.74076 2.64260 2.86349 2.08271 2.74331 2.71540 2.70905 2.71060 2.68217 2.67901 2.70030 2.06712 2.64022 2.06825 2.63329 2.07199 2.06969 2.63701 2.07240 2.66607 2.07357 2.66734 2.06964 2.70148 2.07029 2.06995 2.67378 2.07035 2.67288 2.07050 2.07064 2.06122 2.13788 2.08394 1.93696 1.87832 1.74561 2.02540 1.93149 1.92495 2.07458 2.14922 2.05938 2.08861 2.08494 2.10964 2.08237 2.12195 2.07883 2.11946 2.07672 2.08669 2.11584 2.09329 2.07390 2.09984 2.07648 2.10687 2.09984 2.08123 2.10208 2.11249 2.06884 2.10185 2.10515 2.08480 2.09316 2.09995 2.08619 2.09702 2.10387 2.09215 2.08716 2.08976 2.10200 2.09142 2.09365 2.09374 2.09580 2.09918 2.09078 2.09322 2.08960 2.09651 2.09707 -2.76471 1.36740 -0.84304 0.39503 -1.75605 2.31670 -3.14033 -0.00083 -0.01630 3.12320 3.13154 -0.03749 0.00832 3.12247 1.49179 -1.64207 -2.61001 0.53932 -0.39630 2.75303 0.01300 -3.12975 -3.12661 0.01383 3.12953 -0.03162 -0.01414 3.10789 -0.00151 -3.14039 3.14126 0.00237 -0.00475 3.13878 3.13568 -0.00398 -3.13435 -0.00597 -0.00029 3.12808 3.13247 -0.01753 -0.00140 3.13178 0.00343 3.13588 -3.11058 0.02188 0.00512 -3.14149 -3.11712 0.01945 -0.00683 -3.13917 3.13201 -0.00034 -0.00456 -3.14136 3.13506 -0.00174 0.00184 -3.14106 -3.12647 0.01381 0.00155 3.14022 -3.13157 0.00709 0.00448 3.14131 -3.13210 0.00473 -0.00169 -3.14098 3.14121 0.00192 0.00001 3.13930 -3.13865 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000021 0.003692 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.601373e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 3 4 7 6 19 5 8 9 11 12 13 10 20 14 21 10 22 23 15 24 16 25 17 26 15 27 28 18 29 18 30 31 1.9443 1.523 1.4504 1.3984 1.5151 1.1022 1.4517 1.4369 1.4336 1.4344 1.4193 1.4177 1.429 1.0939 1.3972 1.0945 1.3934 1.0965 1.0952 1.3955 1.0967 1.4109 1.0973 1.4114 1.0952 1.4295 1.0956 1.0954 1.4149 1.0956 1.4145 1.0957 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 1 1 2 2 6 2 2 5 4 4 9 3 3 12 2 2 10 4 4 14 5 5 10 7 7 9 5 5 15 6 6 16 6 6 17 8 8 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 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 4 7 7 2 6 19 6 19 19 5 8 8 9 11 11 12 13 13 10 20 20 14 21 21 10 22 22 9 23 23 15 24 24 16 25 25 17 26 26 15 27 27 14 28 28 18 29 29 18 30 30 17 31 31 118.085 122.5075 119.4003 110.9883 107.5959 99.9983 116.0653 110.6752 110.2916 118.8634 123.142 117.9946 119.6687 119.4588 120.8725 119.3205 121.5622 119.1158 121.4362 118.9832 119.5625 121.2273 119.9363 118.8269 120.3131 118.9753 120.7114 120.3119 119.2474 120.4384 121.0368 118.5351 120.4281 120.6129 119.4617 119.9212 120.313 119.5208 120.1645 120.5446 119.8697 119.585 119.7332 120.436 119.8302 119.9559 119.9552 120.0888 120.2772 119.7964 119.9261 119.7251 120.1275 120.1474 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 7 7 3 3 4 4 1 1 2 2 19 19 2 2 8 8 2 2 5 5 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 2 2 20 20 4 4 21 21 5 5 22 22 5 5 24 24 6 6 25 25 6 6 26 26 8 8 27 27 12 12 29 29 13 13 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 7 7 7 7 6 6 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 1 6 19 1 6 19 5 8 5 8 10 20 10 20 12 13 12 13 12 13 9 11 9 11 14 21 14 21 10 22 10 22 15 24 15 24 16 25 16 25 17 26 17 26 9 23 9 23 15 27 15 27 7 23 7 23 14 28 14 28 18 29 18 29 18 30 18 30 11 28 11 28 17 31 17 31 16 31 16 -158.4401 78.3236 -48.3481 22.5392 -100.6971 132.6312 -179.9683 -0.0274 -0.9162 179.0246 179.4615 -2.0918 0.4532 178.8999 85.5204 -94.0321 -149.4899 30.9576 -22.6264 157.8211 0.7426 -179.3285 -179.2013 0.7276 179.3103 -1.8226 -0.7484 178.1188 -0.0948 -179.9272 179.9773 0.1449 -0.2438 179.865 179.6842 -0.207 -179.5971 -0.3461 -0.0336 179.2175 179.4849 -0.9892 -0.0685 179.4574 0.2089 179.662 -178.2289 1.2241 0.2728 -180.0173 -178.6067 1.1033 -0.3877 -179.8342 179.4418 -0.0047 -0.2472 -179.9885 179.642 -0.0994 0.116 -179.9738 -179.1316 0.7785 0.0883 179.9097 -179.4345 0.3869 0.2386 179.9815 -179.4722 0.2707 -0.096 -179.9711 179.994 0.1189 -0.0056 179.8695 -179.8268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.6348999999999 AuxInfo=1/0/N:18,16,17,15,14,10,11,12,13,9,8,7,5,6,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.833686 0.000000 1.930796 1.524217 0.000000 4.055731 1.447738 2.576553 0.000000 5.189913 2.495243 3.898477 1.454523 0.000000 2.830450 2.566117 1.523364 3.545519 4.775912 0.000000 3.187205 1.403468 2.540949 2.461724 2.832863 3.281966 0.000000 4.608565 2.545014 3.017152 1.436951 2.473168 3.888902 3.802969 0.000000 5.364706 2.860370 4.383765 2.498583 1.432718 5.177414 2.441711 3.789209 0.000000 4.531227 2.470064 3.863711 2.862847 2.452660 4.571846 1.425024 4.298049 1.393314 0.000000 6.445977 3.808576 5.073972 2.497824 1.435410 5.918517 4.268272 2.829383 2.490593 3.763753 0.000000 4.014661 3.504179 2.530458 4.039127 5.300519 1.422981 4.446653 3.932319 5.956087 5.603610 6.199265 0.000000 3.237856 3.331799 2.587540 4.520029 5.535105 1.424146 3.482893 5.133900 5.597914 4.717578 6.792523 2.451808 0.000000 5.964120 3.817014 4.414420 2.472788 2.842059 5.212066 4.933409 1.397371 4.274764 5.126575 2.440414 5.073453 6.446214 0.000000 6.775659 4.322452 5.287220 2.875598 2.464151 6.105787 5.128772 2.455877 3.769403 4.916553 1.393828 6.114728 7.184460 1.429923 0.000000 5.166236 4.730012 3.850382 5.266343 6.399255 2.473663 5.477945 5.182183 6.957735 6.561504 7.253652 1.423285 2.838027 6.201139 7.177257 0.000000 4.582134 4.602427 3.884184 5.643874 6.596451 2.469467 4.728258 6.144109 6.655442 5.823811 7.769103 2.832129 1.420678 7.367778 8.110086 2.453570 0.000000 5.401782 5.183228 4.382974 5.962332 6.978720 2.861247 5.597738 6.168527 7.270262 6.659138 7.976650 2.462916 2.465490 7.265155 8.109171 1.419662 1.420882 0.000000 2.402060 2.177556 1.098343 2.696609 4.135927 2.156006 3.429848 2.600136 4.907868 4.633172 5.091797 2.617103 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1.096452 2.168983 2.714411 7.574963 6.099034 4.904290 4.105480 8.526480 7.246231 8.384935 5.951330 4.344319 5.630219 0.000000 5.019669 3.445507 4.745147 3.951080 3.449549 5.614663 2.184203 5.386936 2.165079 1.095236 4.656446 7.007715 5.379195 6.193722 5.892698 7.995619 6.613275 7.828097 5.475614 2.503829 6.034964 2.508280 0.000000 7.490988 4.678620 6.012328 3.478813 2.182423 6.657620 4.896893 3.928330 2.707062 4.095088 1.096664 7.673912 6.632477 3.443492 2.167964 8.540961 7.618979 8.519137 6.170334 5.971472 5.022289 2.463621 4.801657 0.000000 3.533754 4.133132 2.725573 4.632715 6.079948 2.179537 5.270628 4.162171 6.898865 6.562271 6.900346 1.097282 3.439372 5.290252 6.581605 2.176959 3.917975 3.440832 2.398020 5.356931 3.158497 7.976301 7.448251 7.976469 0.000000 3.757144 2.684091 2.771152 3.415307 4.193168 2.177046 2.925460 4.083188 4.341063 3.793559 5.316078 3.438133 1.095229 5.207860 5.747811 3.922897 2.178348 3.443480 3.788132 3.090441 4.068123 5.261906 4.434993 6.080543 4.343367 0.000000 6.838177 4.698682 4.982258 3.459879 3.939555 5.174857 5.907570 2.162614 5.373095 6.194691 3.431303 5.387506 5.713334 1.095554 2.188677 6.087171 6.377844 6.551726 4.568883 6.837657 2.470567 5.981359 7.272523 4.344343 5.377627 5.926983 0.000000 8.074628 5.413784 6.302034 3.963914 3.458235 6.713218 6.196927 3.441509 4.659282 5.889782 2.166973 7.323965 6.925287 2.191185 1.095371 8.060552 7.700670 8.237271 6.136921 7.274615 4.332814 4.806304 6.816485 2.505756 7.475953 6.748631 2.515318 0.000000 5.490481 5.941814 4.708128 6.326726 7.670100 3.449379 6.982623 5.753614 8.498545 8.199761 8.361774 2.175920 3.923279 6.653960 7.931369 1.095585 3.441123 2.180922 4.722311 7.034018 4.806158 9.525600 9.042723 9.404625 2.505322 5.018474 6.560617 8.708742 0.000000 5.627760 5.043004 4.732662 5.504750 6.288377 3.444677 5.431454 5.707021 6.597646 6.209057 7.122366 3.916418 2.174755 6.602428 7.268528 3.440151 1.095664 2.178920 5.559440 5.499611 5.456513 7.407772 6.776364 7.872488 5.013637 2.506239 7.033276 8.108770 4.347353 0.000000 6.307030 6.289042 5.450739 6.674099 7.760670 3.935879 7.048369 6.390229 8.383900 8.065655 8.462163 3.440188 3.443357 7.225555 8.234495 2.181454 2.181348 1.095727 5.912469 7.091986 5.752924 9.298970 8.778251 9.368274 4.346704 4.348490 7.311302 8.996373 2.514103 2.511424 0.000000 0.5480407 0.2851892 0.2306258 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 48621 LenC2= 8723 LenP2D= 28697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1114.46563052301 -1114.54137306561 -0.075742542598 -1114.67168277287 -0.130309707265 -1114.66360775343 0.008075019438 -1114.68995745910 -0.026349705669 -1114.69458421219 -0.004626753091 -1114.69468116698 -0.000096954791 -1114.69470046774 -0.000019300758 -1114.69493707368 -0.000236605934 -1114.69493737131 -0.000000297630 -1114.69493747462 -0.000000103311 -1114.69493775989 -0.000000285278 -1114.69493777475 -0.000000014858 -1114.69493777507 -0.000000000315 -1114.69493777512 -0.000000000056 -1114.69493777516 -0.000000000035 -1114.69493778 16 1.109763671970e+03 -5.173387154936e+03 1.668346948317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.58082329e-01 6.44424744e-01 7.75912027e-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 17 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 1 0.000073757 0.000012150 0.000025829 0.000660285 -0.002197907 0.000723171 0.000436449 -0.000211412 0.000296004 -0.000683920 -0.000090392 0.000555720 -0.000520389 -0.000241096 0.000410525 0.003989568 0.000620965 0.003128253 0.000189487 0.001175583 -0.000814482 -0.000601238 0.001334431 -0.000329565 -0.001006216 0.001528492 -0.000188910 0.001228637 -0.000613820 -0.000371317 0.000262625 -0.000806762 0.000253371 0.005281031 -0.001891794 0.004239951 0.003432107 0.005988360 0.002353079 0.000297884 -0.000300043 -0.000025844 0.000289121 0.000485290 -0.000400865 -0.002742008 -0.006482502 -0.001483143 -0.005351086 0.002515236 -0.004560459 -0.004998481 -0.000728013 -0.003991790 -0.000008596 -0.000222782 0.000221756 0.000103751 -0.000016317 -0.000071230 -0.000328839 0.000083206 0.000151846 -0.000055382 0.000103516 -0.000006892 0.000085114 0.000002496 -0.000031741 0.000010948 -0.000028760 0.000011235 0.000177473 0.000079965 0.000118733 0.000082838 -0.000056475 0.000110098 0.000004690 0.000004310 -0.000011319 0.000034089 0.000021777 -0.000032406 -0.000102210 -0.000003492 -0.000087986 -0.000166258 -0.000111245 -0.000122365 -0.000075234 0.000047035 -0.000069256 0.006482502 0.001786097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1114.69906620533 -1114.69913843798 -0.000072232650 -1114.69913810415 0.000000333828 -1114.69903531392 0.000102790234 -1114.69903500166 0.000000312259 -1114.69903555256 -0.000000550899 -1114.69903578481 -0.000000232247 -1114.69903580291 -0.000000018104 -1114.69903580319 -0.000000000280 -1114.69903580331 -0.000000000123 -1114.69903580328 0.000000000032 -1114.69903580 11 1.109865969232e+03 -5.190303612716e+03 1.676793013161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.678135 -9.973106 -9.927748 -9.927530 -9.925526 -9.922394 -9.915446 -9.915232 -9.914652 -9.913495 -9.912596 -9.912220 -9.911965 -9.911559 -9.911292 -9.911205 -9.910917 -9.908695 -9.156803 -6.982305 -6.969210 -6.968941 -0.808672 -0.790308 -0.763389 -0.745233 -0.709691 -0.690273 -0.682714 -0.676044 -0.659669 -0.614806 -0.568951 -0.559454 -0.554438 -0.545549 -0.515977 -0.472558 -0.467265 -0.459034 -0.446649 -0.425866 -0.415638 -0.405016 -0.394164 -0.386993 -0.381376 -0.378524 -0.374708 -0.364672 -0.352963 -0.349422 -0.334146 -0.324388 -0.316768 -0.308745 -0.300646 -0.295140 -0.294875 -0.261256 -0.253368 -0.245668 -0.233591 -0.227162 -0.225719 -0.199834 -0.080125 -0.070630 -0.049115 -0.042916 -0.013979 -0.007148 0.042306 0.080989 0.091054 0.103257 0.105635 0.110377 0.119350 0.122445 0.126284 0.129654 0.133068 0.137323 0.144519 0.151742 0.156144 0.171711 0.183380 0.194109 0.196601 0.208113 0.220174 0.222960 0.231442 0.238947 0.243505 0.245980 0.251330 0.264202 0.269578 0.273398 0.282774 0.300847 0.308897 0.311476 0.313901 0.331535 0.335451 0.337679 0.344163 0.348327 0.353071 0.355140 0.358128 0.366710 0.370567 0.372640 0.376665 0.386030 0.388643 0.394805 0.395665 0.402355 0.407420 0.412856 0.416763 0.421736 0.430178 0.432722 0.439929 0.453675 0.460699 0.478966 0.483607 0.484521 0.493998 0.509562 0.535783 0.554039 0.569174 0.575200 0.582420 0.595336 0.606437 0.613936 0.620217 0.624250 0.640448 0.651148 0.652434 0.667139 0.690037 0.699484 0.716486 0.723612 0.735645 0.752598 0.780556 0.804143 0.820183 0.866630 0.885927 0.902401 0.916521 0.919993 0.931917 0.953193 0.959414 0.978971 0.993614 1.006654 1.012848 1.038311 1.051743 1.061337 1.073582 1.129449 1.132851 1.166195 1.182481 1.196905 1.205836 1.240230 1.278507 1.284300 1.289835 1.325978 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 0.74384 1.22402 0.97448 1.01132 1.08255 0.93022 1.79918 1.79086 1.79710 0.22803 0.22896 0.22848 0.87298 0.76384 0.84320 0.92055 0.74579 0.89024 1.17436 0.81385 0.75100 0.38821 0.85485 0.92868 0.80680 -0.13699 -0.10306 0.09402 1.17450 0.81380 0.71396 0.96015 0.87352 0.78009 0.88939 0.12194 0.25408 0.19512 1.17434 0.81373 0.74958 0.50602 0.87925 0.91569 0.80932 -0.08470 -0.05623 0.11484 1.17435 0.81379 0.75491 0.45187 0.88274 0.92311 0.80015 -0.19591 -0.08845 0.09126 1.17440 0.81398 0.75643 0.36109 0.84804 0.83817 0.89851 -0.01269 -0.01116 -0.24012 1.17438 0.81401 0.75164 0.56237 0.89303 0.93191 0.79026 0.15678 0.11489 0.19977 1.17436 0.81396 0.75133 0.55858 0.90877 0.91100 0.79838 0.17369 0.04149 0.25034 1.17438 0.81399 0.75226 0.57490 0.90365 0.91262 0.79677 0.20465 0.09584 0.23141 1.17440 0.81412 0.75318 0.53211 0.87908 0.94040 0.79095 0.03233 0.14013 0.19297 1.17438 0.81399 0.75269 0.56026 0.89332 0.92218 0.79594 0.17303 0.11172 0.23428 1.17440 0.81405 0.75332 0.55516 0.85320 0.83330 0.92315 0.13579 0.15795 0.20010 1.17439 0.81399 0.75431 0.56087 0.86763 0.84047 0.90193 0.14559 0.21173 0.08388 1.17441 0.81410 0.75434 0.53528 0.87900 0.93946 0.78618 0.03181 0.15640 0.19212 1.17441 0.81414 0.75394 0.53682 0.88787 0.92983 0.78910 0.10664 0.05625 0.19607 1.17441 0.81414 0.75537 0.52643 0.86010 0.84249 0.90247 0.15157 0.20040 0.00052 1.17442 0.81413 0.75604 0.52606 0.85004 0.82925 0.92538 0.07611 0.11352 0.15930 1.17443 0.81415 0.75688 0.53845 0.86283 0.82967 0.90545 0.17012 0.13587 0.05005 0.51140 0.19742 0.51136 0.22340 0.51805 0.24106 0.51559 0.24389 0.51578 0.25448 0.51579 0.24521 0.51568 0.24611 0.51435 0.23233 0.51601 0.25562 0.51588 0.25384 0.51578 0.25452 0.51559 0.25564 0.51556 0.25315 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 Cl 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 H -0.075635 0.428276 -0.776545 0.178156 0.392176 0.573350 -0.389045 -0.381902 -0.460468 -0.249661 -0.431778 -0.400415 -0.354811 -0.263098 -0.245070 -0.227916 -0.224247 -0.237907 0.291190 0.265232 0.240886 0.240525 0.229746 0.239000 0.238211 0.253329 0.228366 0.230282 0.229706 0.228773 0.231296 0.00000 -2.56958906e-01 7.69852692e-01 7.14708134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6531 1.9568 1.8166 2.7487 -102.1383 -104.5324 -112.5323 6.8068 -0.5336 -7.9768 4.2627 1.8686 -6.1313 6.8068 -0.5336 -7.9768 -53.2863 42.6922 56.3718 -29.1346 48.5621 56.7872 -0.4631 24.5407 20.8100 -5.8694 -3921.7119 -1604.2126 -963.5239 70.5270 124.4001 -59.7596 -192.2586 211.6090 -191.4839 -891.9639 -811.1092 -473.4517 -64.0872 29.7342 8.6387 0 -1114.6990358 6.471E-9 3.515E-5 3.1691913,1.3892832,-4.5584745,5.0606739,-0.3966878,-5.9305591 C01 [X(C17H13Cl1)] -0.2569589 0.7698527 0.7147081 @ -0.000061182 0.000047517 0.000036140 -0.000032498 0.000041450 -0.000033568 0.000004693 -0.000139113 -0.000175801 -0.000027962 -0.000050883 -0.000069732 0.000001130 0.000010949 0.000043646 0.000014463 0.000015260 0.000087902 0.000037999 0.000007318 0.000033115 -0.000000274 0.000035947 0.000046990 -0.000010760 0.000018831 0.000008793 0.000011272 0.000010766 -0.000032412 0.000000333 0.000022613 -0.000007664 0.000053399 0.000035910 0.000046708 -0.000006871 -0.000001524 -0.000030857 0.000028783 0.000013609 -0.000012286 -0.000004070 -0.000012345 0.000003754 -0.000019040 -0.000037440 -0.000053446 0.000044176 0.000036217 0.000020015 -0.000032352 -0.000046642 0.000027959 -0.000012652 -0.000032797 0.000040901 -0.000004831 -0.000006015 -0.000014497 0.000001290 0.000013128 0.000013283 -0.000002211 0.000011294 0.000001032 0.000002922 0.000003352 0.000007360 -0.000001370 0.000011180 -0.000000780 -0.000011595 -0.000012504 -0.000001657 0.000008840 0.000013433 0.000019519 0.000001211 0.000001783 -0.000003964 0.000005317 0.000007709 -0.000000396 0.000003313 -0.000005355 0.000012599 -0.000002717 -0.000013298 -0.000005099 0.000011247 -0.000000351 -0.000007561 239.6348999999999 AuxInfo=1/0/N:18,16,17,15,14,10,11,12,13,9,8,7,5,6,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000281291 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H13Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.6348999999999 0 1 AuxInfo=1/0/N:18,16,17,15,14,10,11,12,13,9,8,7,5,6,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23505.inp" -scrdir="/scratch/" chk=000281291-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 000281291 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 35 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 1 34.9688527 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 1.0078250 3 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000053 0.033966 0.010717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.263559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1288.9455500409 214 496 214 66 66 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 31 31 31 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 0 239.6348999999999 AuxInfo=1/0/N:18,16,17,15,14,10,11,12,13,9,8,7,5,6,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867285 0.000000 1.944313 1.523041 0.000000 4.204374 1.450406 2.550150 0.000000 5.322392 2.498779 3.881374 1.451697 0.000000 2.803034 2.577424 1.515115 3.321286 4.638180 0.000000 3.091632 1.398401 2.562101 2.459791 2.838226 3.533310 0.000000 4.817029 2.539138 2.956349 1.436912 2.475963 3.413412 3.795245 0.000000 5.417286 2.861590 4.384367 2.494555 1.433577 5.222404 2.448165 3.789929 0.000000 4.486820 2.466130 3.878458 2.856049 2.452208 4.777074 1.428951 4.291718 1.393446 0.000000 6.624110 3.809182 5.042614 2.492585 1.434376 5.669037 4.272564 2.831705 2.494567 3.765409 0.000000 3.526506 3.822443 2.532992 4.366751 5.761219 1.419296 4.886205 4.038862 6.510400 6.146939 6.627891 0.000000 3.647273 3.010025 2.560083 3.687673 4.726429 1.417693 3.611623 4.001893 5.122262 4.652563 5.755698 2.445886 0.000000 6.201177 3.811990 4.353354 2.469485 2.844035 4.707965 4.928691 1.397153 4.277590 5.123128 2.443289 5.198656 5.161658 0.000000 6.996427 4.318423 5.236738 2.868615 2.463480 5.706036 5.127715 2.454738 3.772940 4.915588 1.395453 6.404210 5.945004 1.429549 0.000000 4.728416 4.989007 3.836714 5.437083 6.749449 2.458562 5.974744 5.024639 7.503169 7.170690 7.520695 1.410904 2.827698 6.022209 7.219797 0.000000 4.816710 4.395939 3.852517 4.907504 5.890266 2.453953 4.984636 4.994608 6.335419 5.938170 6.764540 2.820755 1.411434 5.990509 6.816048 2.446914 0.000000 5.270251 5.223254 4.355027 5.666464 6.807993 2.840154 6.018106 5.441014 7.430618 7.084766 7.584308 2.446647 2.450754 6.382925 7.409116 1.414867 1.414513 0.000000 2.395666 2.172501 1.102159 2.771442 4.164908 2.160686 3.346129 2.766566 4.877415 4.557045 5.147610 2.637948 3.436132 4.090062 5.126301 4.035766 4.596002 4.838549 0.000000 2.578997 2.152777 2.766688 3.449934 3.931807 3.668644 1.093859 4.685670 3.432129 2.186500 5.366118 4.977613 3.736419 5.907452 6.198091 6.039243 5.062814 6.077148 3.629050 0.000000 4.449302 2.788972 2.596023 2.198220 3.474531 2.846108 4.175013 1.094461 4.684991 4.956728 3.925670 3.157155 3.705212 2.150458 3.438784 4.170987 4.599298 4.798825 2.195081 4.887296 0.000000 6.464017 3.958019 5.480755 3.482976 2.186380 6.287743 3.448141 4.660170 1.096452 2.168984 2.714411 7.574964 6.099034 4.904290 4.105480 8.526481 7.246231 8.384936 5.951330 4.344319 5.630219 0.000000 5.019669 3.445506 4.745147 3.951080 3.449549 5.614662 2.184202 5.386936 2.165079 1.095235 4.656447 7.007715 5.379195 6.193722 5.892698 7.995618 6.613274 7.828096 5.475613 2.503829 6.034964 2.508281 0.000000 7.490988 4.678620 6.012328 3.478813 2.182422 6.657620 4.896893 3.928330 2.707062 4.095088 1.096664 7.673912 6.632477 3.443492 2.167964 8.540960 7.618978 8.519137 6.170334 5.971472 5.022289 2.463621 4.801657 0.000000 3.533754 4.133132 2.725572 4.632715 6.079948 2.179537 5.270628 4.162171 6.898865 6.562271 6.900346 1.097282 3.439372 5.290252 6.581605 2.176958 3.917976 3.440832 2.398020 5.356930 3.158497 7.976302 7.448250 7.976469 0.000000 3.757144 2.684091 2.771153 3.415307 4.193168 2.177046 2.925459 4.083188 4.341062 3.793559 5.316078 3.438133 1.095229 5.207859 5.747810 3.922898 2.178348 3.443481 3.788133 3.090441 4.068123 5.261906 4.434992 6.080543 4.343367 0.000000 6.838177 4.698682 4.982258 3.459879 3.939555 5.174857 5.907570 2.162614 5.373096 6.194691 3.431303 5.387506 5.713335 1.095554 2.188678 6.087170 6.377844 6.551726 4.568883 6.837657 2.470567 5.981359 7.272523 4.344343 5.377627 5.926983 0.000000 8.074628 5.413784 6.302034 3.963914 3.458235 6.713218 6.196927 3.441509 4.659283 5.889782 2.166973 7.323965 6.925287 2.191185 1.095371 8.060552 7.700669 8.237272 6.136921 7.274615 4.332814 4.806304 6.816485 2.505756 7.475953 6.748631 2.515318 0.000000 5.490480 5.941814 4.708127 6.326726 7.670100 3.449379 6.982622 5.753613 8.498545 8.199761 8.361774 2.175919 3.923279 6.653959 7.931369 1.095584 3.441123 2.180922 4.722311 7.034018 4.806158 9.525600 9.042722 9.404625 2.505322 5.018474 6.560617 8.708742 0.000000 5.627759 5.043004 4.732661 5.504749 6.288378 3.444677 5.431453 5.707021 6.597646 6.209058 7.122366 3.916417 2.174755 6.602427 7.268528 3.440151 1.095664 2.178920 5.559439 5.499611 5.456513 7.407773 6.776363 7.872488 5.013637 2.506239 7.033276 8.108771 4.347353 0.000000 6.307030 6.289042 5.450738 6.674099 7.760671 3.935880 7.048369 6.390229 8.383900 8.065655 8.462163 3.440187 3.443357 7.225555 8.234495 2.181455 2.181349 1.095727 5.912469 7.091986 5.752924 9.298970 8.778250 9.368274 4.346705 4.348490 7.311302 8.996373 2.514103 2.511424 0.000000 C17H13Cl 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 0 239.6348999999999 AuxInfo=1/0/N:18,16,17,15,14,10,11,12,13,9,8,7,5,6,4,2,3,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:31ClC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s3;s2;s4;s5;s7s9;s5;s6;s6;s8;s11s14;s12;s13;s16s17;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5480406 0.2851892 0.2306258 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= 48621 LenC2= 8723 LenP2D= 28697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1114.46693716413 -1114.54096176148 -0.074024597348 -1114.67529006584 -0.134328304361 -1114.67349991674 0.001790149105 -1114.69144640849 -0.017946491749 -1114.69872331704 -0.007276908555 -1114.69885520880 -0.000131891762 -1114.69888041609 -0.000025207288 -1114.69888344817 -0.000003032082 -1114.69909472321 -0.000211275040 -1114.69909501557 -0.000000292354 -1114.69909497267 0.000000042891 -1114.69909520297 -0.000000230298 -1114.69909521389 -0.000000010914 -1114.69909521459 -0.000000000705 -1114.69909521476 -0.000000000166 -1114.69909521472 0.000000000035 -1114.69909521477 -0.000000000046 -1114.69909521 18 1.109865592024e+03 -5.190302733959e+03 1.676792496679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604850. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.02D-14 1.04D-09 XBig12= 5.35D+02 1.21D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.02D-14 1.04D-09 XBig12= 9.01D+01 1.83D+00. 93 vectors produced by pass 2 Test12= 1.02D-14 1.04D-09 XBig12= 6.43D-01 8.92D-02. 93 vectors produced by pass 3 Test12= 1.02D-14 1.04D-09 XBig12= 1.89D-04 1.25D-03. 72 vectors produced by pass 4 Test12= 1.02D-14 1.04D-09 XBig12= 6.84D-08 2.56D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.04D-09 XBig12= 8.34D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.04D-09 XBig12= 2.12D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.030 3.615 205.678 14.481 21.421 145.916 383.691 1.830 445.581 52.671 70.193 305.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2347.300S 2018-04-27T18:52:20.000+02:00 -100.67813 -9.97311 -9.92775 -9.92755 -9.92555 -9.92240 -9.91545 -9.91523 -9.91466 -9.91350 -9.91261 -9.91222 -9.91198 -9.91157 -9.91130 -9.91122 -9.91092 -9.90871 -9.15680 -6.98230 -6.96921 -6.96894 -0.80868 -0.79031 -0.76339 -0.74524 -0.70970 -0.69027 -0.68271 -0.67605 -0.65967 -0.61481 -0.56895 -0.55946 -0.55444 -0.54555 -0.51598 -0.47257 -0.46727 -0.45904 -0.44666 -0.42587 -0.41564 -0.40502 -0.39417 -0.38699 -0.38138 -0.37853 -0.37471 -0.36468 -0.35297 -0.34943 -0.33415 -0.32439 -0.31677 -0.30875 -0.30065 -0.29514 -0.29489 -0.26126 -0.25337 -0.24567 -0.23359 -0.22717 -0.22572 -0.19984 -0.08013 -0.07063 -0.04912 -0.04292 -0.01399 -0.00715 0.04230 0.08098 0.09105 0.10324 0.10561 0.11035 0.11934 0.12244 0.12628 0.12965 0.13307 0.13731 0.14451 0.15173 0.15613 0.17171 0.18337 0.19409 0.19659 0.20804 0.22015 0.22296 0.23136 0.23891 0.24346 0.24597 0.25131 0.26409 0.26955 0.27336 0.28275 0.30074 0.30888 0.31146 0.31388 0.33152 0.33542 0.33765 0.34415 0.34834 0.35307 0.35514 0.35810 0.36671 0.37056 0.37262 0.37663 0.38601 0.38854 0.39479 0.39565 0.40230 0.40742 0.41285 0.41674 0.42173 0.43016 0.43271 0.43990 0.45366 0.46070 0.47895 0.48361 0.48453 0.49400 0.50956 0.53577 0.55402 0.56918 0.57522 0.58240 0.59537 0.60644 0.61392 0.62022 0.62426 0.64045 0.65114 0.65243 0.66715 0.69002 0.69948 0.71650 0.72363 0.73565 0.75262 0.78055 0.80414 0.82018 0.86665 0.88592 0.90239 0.91651 0.91999 0.93188 0.95316 0.95941 0.97883 0.99359 1.00668 1.01281 1.03829 1.05174 1.06132 1.07358 1.12942 1.13285 1.16618 1.18247 1.19686 1.20581 1.24024 1.27850 1.28426 1.28977 1.32596 1.37860 1.46287 1.47501 1.50707 5.92582 5.95056 5.95639 8.76030 22.26400 22.35935 22.47084 22.53153 22.54984 22.56674 22.57003 22.61265 22.62751 22.66030 22.67069 22.67440 22.69927 22.72635 22.76364 22.77243 22.79188 217.64452 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 Cl 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 H -0.075627 0.427940 -0.776611 0.178326 0.392359 0.573543 -0.389033 -0.381985 -0.460562 -0.249636 -0.431864 -0.400476 -0.354923 -0.263041 -0.245048 -0.227960 -0.224273 -0.237847 0.291215 0.265218 0.240954 0.240560 0.229733 0.239030 0.238229 0.253371 0.228340 0.230274 0.229732 0.228788 0.231275 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 Cl C C C C C C C C C C C C C C C C C -0.075627 0.427940 -0.485396 0.178326 0.392359 0.573543 -0.123816 -0.141031 -0.220002 -0.019904 -0.192834 -0.162247 -0.101553 -0.034701 -0.014774 0.001772 0.004515 -0.006572 0.00000 3.09165586e-01 -9.65875103e-01 3.75165597e-01 2.16030452e+02 3.61512904e+00 2.05677716e+02 1.44814480e+01 2.14209763e+01 1.45916289e+02 -7.9956 -2.8746 -0.0023 -0.0020 -0.0016 8.7149 26.7303 36.5659 54.7599 1 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