Gaussian 09 GINC-KIMIK2077 CBGUSER 000200646 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:5,6,7,15,11,16,9,14,17,10,13,12,8,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s4;s8;;s9s10;s1;s2s12;s10s12;s10;s13s15;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12400.inp" -scrdir="/scratch/" chk=000200646.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200646 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 14 15 15 16 17 17 12 17 13 17 8 5 6 7 8 18 19 20 21 22 23 24 25 26 9 11 27 11 14 15 28 13 14 16 29 16 30 31 32 33 1.3891 1.466 1.3879 1.4663 1.2141 1.5352 1.5343 1.5353 1.5501 1.0947 1.0966 1.0965 1.0933 1.0974 1.0977 1.0949 1.0965 1.0966 1.4893 1.3404 1.0887 1.4716 1.4226 1.3993 1.1009 1.4277 1.3746 1.3768 1.0863 1.413 1.0912 1.0865 1.0979 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 5 5 5 6 6 7 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 3 3 4 8 8 11 11 11 14 9 9 10 1 1 13 2 2 12 10 10 12 10 10 16 13 13 15 1 1 1 2 2 32 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 17 17 6 7 8 7 8 8 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 9 9 11 27 27 14 15 15 10 28 28 13 14 14 12 16 16 12 29 29 16 30 30 15 31 31 2 32 33 32 33 33 106.0363 106.0446 109.9597 111.1129 108.5792 110.0082 108.7934 108.3283 112.41 110.7972 111.4997 107.1056 107.7004 107.0647 111.7445 111.3324 111.2799 108.0395 108.046 106.1567 112.4094 110.8214 111.488 107.1376 107.649 107.0724 121.557 121.3389 117.104 120.8139 116.6724 122.5109 119.7237 118.9817 121.2935 124.2436 120.2201 115.5332 109.8819 127.8201 122.298 109.9479 128.0946 121.9572 116.1394 121.5811 122.2762 122.1864 119.6971 118.1152 116.1222 122.2906 121.587 108.0892 107.8749 107.89 107.8704 107.865 116.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 17 17 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 3 3 4 4 8 8 27 27 14 14 15 15 11 11 15 15 11 11 14 14 1 1 14 14 1 1 13 13 2 2 12 12 10 10 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 12 12 17 17 17 13 13 17 17 17 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 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 13 14 2 32 33 12 16 1 32 33 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 9 3 9 3 9 11 27 11 27 10 28 10 28 9 28 9 28 12 29 12 29 16 30 16 30 2 16 2 16 10 29 10 29 15 31 15 31 13 31 13 31 0.0514 179.9941 -0.1057 -116.4995 116.2897 -0.0898 179.7154 0.1204 116.5172 -116.2911 177.3307 57.5317 -61.6112 55.2951 -64.5039 176.3533 -63.7444 176.4566 57.3138 -61.9295 58.9799 177.1894 60.7599 -178.3307 -60.1211 179.277 -59.8136 58.396 -56.2473 63.6089 -177.2302 -178.2546 -58.3984 60.7625 62.9426 -177.2012 -58.0404 -121.0963 59.0387 -1.4401 178.6949 118.1287 -61.7364 2.5589 -176.8443 -177.5757 3.0211 -179.6591 -0.3208 -0.2915 179.0468 -39.0408 141.5928 141.3398 -38.0266 -179.8986 -0.5493 -0.2882 179.0611 -179.7092 -0.1322 0.6776 -179.7454 0.025 -179.7943 -179.9214 0.2592 179.8986 0.5542 -0.1652 -179.5095 -179.6766 0.1673 0.1077 179.9516 -0.5651 179.5898 179.8515 0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 182 198 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= 9045 NPrTT= 46158 LenC2= 7818 LenP2D= 25510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.26D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00303 0.00313 0.00475 0.00505 0.00938 0.01005 0.01717 0.01779 0.01868 0.01947 0.02001 0.02020 0.02045 0.02113 0.02188 0.02236 0.02368 0.02848 0.03679 0.04706 0.05255 0.05336 0.05370 0.05519 0.05560 0.05627 0.05634 0.05809 0.07363 0.09855 0.11528 0.11802 0.14823 0.15053 0.15770 0.15856 0.15960 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16026 0.16046 0.16072 0.16136 0.17925 0.21575 0.21925 0.22512 0.23132 0.23755 0.24609 0.24976 0.25015 0.25115 0.26748 0.27613 0.28908 0.29014 0.29340 0.32345 0.33594 0.33653 0.33910 0.33924 0.33945 0.34008 0.34062 0.34072 0.34073 0.34161 0.34365 0.34392 0.34473 0.34675 0.35022 0.35219 0.35324 0.35389 0.36239 0.38240 0.40515 0.42652 0.44539 0.45061 0.46521 0.48090 0.50434 0.57100 0.85883 RFO step: Lambda=-1.61068047D-07. 1 2 0.00122221 0.00000070 0.00000056 0.00000038 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 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 2.67746 2.80810 2.66585 2.81738 2.40233 2.94429 2.92156 2.94497 2.93494 2.08819 2.09023 2.08855 2.09011 2.08561 2.08554 2.08827 2.09038 2.08861 2.81456 2.59200 2.07121 2.76682 2.71451 2.69575 2.07960 2.67606 2.62482 2.63997 2.06445 2.67857 2.07013 2.06434 2.08492 2.08464 1.84700 1.84487 1.91130 1.91455 1.90618 1.91170 1.91497 1.90509 1.96220 1.90940 1.93714 1.88082 1.88573 1.88618 1.91915 1.93767 1.93890 1.89865 1.89875 1.86941 1.96236 1.91057 1.93657 1.88006 1.88585 1.88603 2.11450 2.11382 2.05486 2.10952 2.05665 2.11701 2.13746 2.06207 2.08365 2.23482 2.01618 2.03218 1.92338 2.22364 2.13617 1.93103 2.22892 2.12323 2.04962 2.12397 2.10959 2.13794 2.06964 2.07560 2.03576 2.12044 2.12698 1.87848 1.90533 1.90524 1.89943 1.89940 1.97363 -0.00304 3.13871 0.00521 -2.05373 2.06407 0.00368 -3.13741 -0.00545 2.05729 -2.06808 3.12443 1.03552 -1.04433 1.02591 -1.06301 3.14033 -1.06137 3.13290 1.05306 -1.04136 1.06062 3.13892 1.05890 -3.12230 -1.04400 -3.13337 -1.03139 1.04691 -1.02315 1.06570 -3.13744 -3.12144 -1.03258 1.04746 1.06479 -3.12954 -1.04950 -2.10107 1.04024 -0.00594 3.13537 2.08901 -1.05287 0.01416 -3.13153 -3.12715 0.01034 3.14027 0.00101 0.00293 -3.13633 0.01536 -3.12858 -3.12661 0.01263 3.14124 0.00243 0.00003 -3.13878 3.14103 -0.00008 -0.00093 3.14114 -0.00043 3.14070 3.14102 -0.00104 -3.14084 -0.00201 0.00093 3.13976 3.14118 0.00015 0.00013 -3.14089 0.00083 -3.14133 -3.14124 -0.00021 0.00007 -0.00001 0.00008 0.00001 0.00014 0.00003 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00001 -0.00008 -0.00003 0.00005 0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00006 0.00007 -0.00004 0.00026 0.00009 -0.00004 0.00008 -0.00026 -0.00002 -0.00005 -0.00003 -0.00004 0.00001 -0.00004 -0.00001 -0.00004 -0.00003 -0.00027 0.00001 0.00003 -0.00013 -0.00008 0.00012 0.00002 -0.00009 0.00001 0.00005 0.00001 -0.00008 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00014 0.00021 0.00000 0.00013 -0.00019 -0.00004 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0.00004 -0.00010 0.00034 0.00000 0.00045 0.00017 0.00000 0.00001 -0.00016 -0.00011 0.00006 -0.00004 0.00013 0.00010 -0.00006 0.00011 0.00008 -0.00002 -0.00001 0.00009 -0.00007 0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00008 0.00005 -0.00001 -0.00010 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00009 -0.00002 0.00002 -0.00016 -0.00001 -0.00003 0.00020 -0.00004 0.00004 -0.00005 0.00002 0.00001 0.00003 -0.00003 -0.00006 -0.00002 0.00006 -0.00004 0.00009 0.00001 -0.00006 0.00010 -0.00007 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00012 0.00006 0.00006 0.00003 0.00000 -0.00003 0.00017 -0.00015 -0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00007 -0.00009 -0.00003 0.00004 -0.00002 0.00008 0.00001 0.00003 -0.00005 0.00003 -0.00010 -0.00011 0.00008 0.00022 0.00023 0.00032 0.00019 -0.00004 -0.00025 -0.00022 -0.00035 0.00111 0.00108 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0.00005 0.00005 0.00007 -0.00011 -0.00003 0.00001 0.00004 0.00004 0.00006 -0.00012 -0.00004 0.00015 -0.00001 0.00009 -0.00008 0.00009 -0.00005 -0.00004 0.00010 -0.00021 0.00011 0.00003 -0.00007 0.00004 0.00002 -0.00009 0.00006 -0.00002 0.00002 0.00000 0.00005 -0.00006 0.00000 -0.00009 -0.00002 0.00010 0.00006 -0.00007 0.00002 -0.00005 0.00001 0.00004 -0.00004 0.00024 0.00012 0.00018 0.00017 0.00012 -0.00025 -0.00015 -0.00022 -0.00020 0.00024 0.00030 0.00027 0.00034 0.00040 0.00037 0.00038 0.00044 0.00040 0.00071 0.00068 0.00071 0.00053 0.00050 0.00053 0.00060 0.00057 0.00060 -0.00045 -0.00050 -0.00044 -0.00033 -0.00038 -0.00032 -0.00046 -0.00050 -0.00045 0.00241 0.00093 0.00246 0.00098 0.00253 0.00104 -0.00114 -0.00047 0.00034 0.00102 0.00073 -0.00027 0.00003 -0.00097 -0.00053 0.00048 -0.00093 0.00008 -0.00015 -0.00096 0.00025 -0.00056 0.00002 0.00037 -0.00037 -0.00001 -0.00005 0.00030 -0.00032 0.00003 -0.00041 0.00040 -0.00009 0.00071 0.00029 0.00016 -0.00013 -0.00026 0.00030 0.00043 -0.00006 0.00007 2.67763 2.80811 2.66603 2.81742 2.40257 2.94437 2.92161 2.94497 2.93479 2.08817 2.09018 2.08851 2.09007 2.08556 2.08552 2.08826 2.09035 2.08856 2.81437 2.59206 2.07123 2.76659 2.71446 2.69589 2.07964 2.67593 2.62482 2.63998 2.06446 2.67850 2.07012 2.06432 2.08491 2.08465 1.84695 1.84480 1.91127 1.91442 1.90623 1.91170 1.91508 1.90509 1.96212 1.90941 1.93713 1.88081 1.88579 1.88621 1.91907 1.93760 1.93888 1.89869 1.89879 1.86947 1.96225 1.91054 1.93658 1.88010 1.88589 1.88609 2.11438 2.11378 2.05502 2.10951 2.05674 2.11693 2.13756 2.06202 2.08361 2.23492 2.01597 2.03229 1.92341 2.22357 2.13621 1.93106 2.22883 2.12329 2.04959 2.12399 2.10960 2.13799 2.06959 2.07560 2.03568 2.12042 2.12709 1.87854 1.90526 1.90525 1.89938 1.89941 1.97366 -0.00308 3.13896 0.00533 -2.05355 2.06424 0.00381 -3.13766 -0.00560 2.05707 -2.06828 3.12467 1.03581 -1.04406 1.02625 -1.06261 3.14070 -1.06099 3.13334 1.05346 -1.04065 1.06130 3.13963 1.05944 -3.12180 -1.04347 -3.13277 -1.03081 1.04752 -1.02361 1.06520 -3.13788 -3.12177 -1.03296 1.04714 1.06433 -3.13005 -1.04995 -2.09866 1.04117 -0.00348 3.13635 2.09153 -1.05182 0.01302 -3.13200 -3.12681 0.01135 3.14100 0.00074 0.00296 -3.13731 0.01483 -3.12810 -3.12754 0.01272 3.14109 0.00147 0.00028 -3.13933 3.14105 0.00029 -0.00130 3.14113 -0.00048 3.14100 3.14069 -0.00101 -3.14125 -0.00161 0.00084 3.14047 3.14147 0.00030 0.00001 -3.14115 0.00113 -3.14090 -3.14130 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000020 0.004663 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.981185e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 14 15 15 16 17 17 12 17 13 17 8 5 6 7 8 18 19 20 21 22 23 24 25 26 9 11 27 11 14 15 28 13 14 16 29 16 30 31 32 33 1.4169 1.486 1.4107 1.4909 1.2713 1.5581 1.546 1.5584 1.5531 1.105 1.1061 1.1052 1.106 1.1037 1.1036 1.1051 1.1062 1.1052 1.4894 1.3716 1.096 1.4641 1.4365 1.4265 1.1005 1.4161 1.389 1.397 1.0925 1.4174 1.0955 1.0924 1.1033 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 13 5 5 5 6 6 7 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 3 3 4 8 8 11 11 11 14 9 9 10 1 1 13 2 2 12 10 10 12 10 10 16 13 13 15 1 1 1 2 2 32 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 17 17 6 7 8 7 8 8 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 9 9 11 27 27 14 15 15 10 28 28 13 14 14 12 16 16 12 29 29 16 30 30 15 31 31 2 32 33 32 33 33 105.8254 105.7032 109.5094 109.6955 109.2162 109.5324 109.7198 109.1534 112.4258 109.4004 110.99 107.7632 108.0443 108.0704 109.9589 111.02 111.0905 108.7843 108.7902 107.1091 112.4347 109.4675 110.9573 107.7198 108.0515 108.0616 121.152 121.113 117.735 120.8667 117.8374 121.2955 122.4677 118.148 119.3843 128.046 115.5188 116.4351 110.2013 127.4053 122.3934 110.6401 127.7077 121.6521 117.4344 121.6946 120.8709 122.4951 118.5817 118.9232 116.6406 121.4921 121.8673 107.6289 109.1673 109.162 108.8295 108.8279 113.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 17 17 13 13 13 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 3 3 4 4 8 8 27 27 14 14 15 15 11 11 15 15 11 11 14 14 1 1 14 14 1 1 13 13 2 2 12 12 10 10 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 12 12 17 17 17 13 13 17 17 17 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 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 13 14 2 32 33 12 16 1 32 33 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 9 3 9 3 9 11 27 11 27 10 28 10 28 9 28 9 28 12 29 12 29 16 30 16 30 2 16 2 16 10 29 10 29 15 31 15 31 13 31 13 -0.174 179.835 0.2986 -117.6703 118.2625 0.2111 -179.7603 -0.3125 117.8743 -118.4922 179.0168 59.3307 -59.8355 58.7801 -60.906 179.9279 -60.8118 179.5021 60.336 -59.6654 60.7693 179.847 60.6708 -178.8946 -59.8169 -179.5287 -59.0941 59.9836 -58.6224 61.0601 -179.7623 -178.8451 -59.1625 60.0151 61.0079 -179.3096 -60.132 -120.3826 59.6014 -0.3405 179.6435 119.6912 -60.3248 0.8115 -179.4237 -179.1725 0.5923 179.9244 0.0579 0.1678 -179.6987 0.8802 -179.2544 -179.1416 0.7238 179.9797 0.1394 0.0018 -179.8386 179.9679 -0.0049 -0.0532 179.9741 -0.0246 179.9488 179.9669 -0.0596 -179.9569 -0.1152 0.0531 179.8948 179.9761 0.0086 0.0075 -179.96 0.0478 -179.9848 -179.9796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:5,6,7,15,11,16,9,14,17,10,13,12,8,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s4;s8;;s9s10;s1;s2s12;s10s12;s10;s13s15;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373624 0.000000 7.622452 8.417491 0.000000 7.641618 8.928233 2.417962 0.000000 7.239233 8.866126 3.449125 1.535202 0.000000 9.100279 10.323896 2.712314 1.534297 2.513767 0.000000 7.737721 8.931800 3.425706 1.535268 2.532166 2.514566 0.000000 6.884856 7.903242 1.214098 1.550066 2.505183 2.507811 2.501288 0.000000 5.434313 6.443098 2.360660 2.593086 3.045678 3.889917 3.066464 1.489260 0.000000 3.711847 4.136290 4.281274 5.078274 5.314053 6.339400 5.359763 3.849730 2.486394 0.000000 4.976048 5.607505 2.810076 3.835325 4.279874 4.968751 4.322513 2.461639 1.340395 1.471590 0.000000 1.389082 2.305778 6.475396 6.771439 6.593865 8.187038 6.904187 5.837345 4.369260 2.374088 3.730370 0.000000 2.305838 1.387862 7.043788 7.660868 7.697406 9.018856 7.723609 6.568515 5.129034 2.765117 4.236044 1.427731 0.000000 2.482118 3.609834 5.156191 5.437455 5.294857 6.830896 5.689095 4.487474 3.036336 1.422551 2.503024 1.374638 2.454666 0.000000 4.127682 3.704910 5.089071 6.198787 6.612714 7.367843 6.368270 4.873260 3.643700 1.399282 2.473667 2.755248 2.367596 2.459576 0.000000 3.610239 2.485892 6.485926 7.450089 7.740956 8.692937 7.523356 6.200328 4.877348 2.461936 3.791366 2.452540 1.376829 2.890980 1.413040 0.000000 1.466021 1.466282 8.756536 8.943753 8.642998 10.396936 8.964272 8.096943 6.621607 4.594736 5.999463 2.281201 2.280577 3.630141 4.586687 3.632740 0.000000 6.275906 8.008077 3.909710 2.199229 1.094704 3.485936 2.775381 2.802201 2.767552 4.748607 3.967115 5.733702 6.911333 4.504647 6.096349 7.100132 7.692113 0.000000 8.029171 9.760493 4.359996 2.180554 1.096583 2.745460 2.824269 3.473493 4.078620 6.343464 5.347852 7.490097 8.639377 6.238513 7.645295 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13235 0.85930 0.95096 0.89762 0.97796 1.14432 1.30998 0.16707 0.35820 0.45271 1.13235 0.85930 0.95138 0.89730 1.09813 1.03301 1.30052 0.31206 0.21567 0.44334 1.13244 0.85924 0.97325 0.83677 1.32903 1.10205 0.97778 0.41552 0.22120 0.33093 1.17433 0.81393 0.72686 0.49145 0.86915 0.86614 0.85689 0.03742 0.00247 -0.01896 1.17423 0.81426 0.72616 0.69448 0.92597 0.88537 0.90900 0.20982 0.17775 0.20124 1.17422 0.81426 0.72544 0.69775 0.86781 0.92353 0.93005 0.15707 0.19570 0.24291 1.17423 0.81426 0.72611 0.69567 0.92799 0.92423 0.86855 0.21386 0.24431 0.13077 1.17459 0.81373 0.78917 0.36316 0.93332 0.86462 0.68736 0.06456 0.03129 0.16051 1.17434 0.81391 0.75596 0.49599 0.91450 0.92302 0.80124 0.03533 0.10114 0.24155 1.17432 0.81394 0.75510 0.40705 0.91522 0.90098 0.80362 -0.13399 -0.24803 0.14971 1.17441 0.81386 0.75701 0.58586 0.92363 0.94189 0.73646 0.03420 0.15236 0.20545 1.17435 0.81388 0.77350 0.30031 0.94391 0.78085 0.85412 -0.05368 0.03961 0.18622 1.17436 0.81392 0.77538 0.30073 0.75579 0.95907 0.86232 0.01995 -0.00833 0.17958 1.17427 0.81402 0.74461 0.55120 0.91057 0.92042 0.82545 0.14619 0.18517 0.23199 1.17435 0.81406 0.74924 0.55473 0.90534 0.92644 0.79553 0.08509 0.17210 0.22229 1.17429 0.81412 0.74636 0.52997 0.92700 0.90940 0.81597 0.08299 0.10732 0.23296 1.17458 0.81395 0.77943 0.61033 0.77440 0.74969 0.98858 0.05768 0.06905 0.20173 0.51719 0.27205 0.51299 0.26498 0.51381 0.25582 0.51585 0.27761 0.51237 0.26027 0.51192 0.25837 0.51711 0.26814 0.51296 0.26548 0.51371 0.25533 0.51926 0.24170 0.50847 0.22286 0.51340 0.21085 0.51657 0.23334 0.51336 0.22804 0.51661 0.24201 0.51655 0.24155 2.5001 -2.4823 -0.8501 3.6242 -94.6410 -99.2398 -101.9441 5.3826 3.5364 -1.9208 3.9673 -0.6315 -3.3358 5.3826 3.5364 -1.9208 112.4388 29.0302 0.2396 45.8769 -69.8251 -4.8147 15.3583 4.8287 -12.6757 4.1656 -6993.8254 -952.4303 -351.0879 -137.3567 106.5872 33.7072 21.7553 -20.5047 30.0307 -1314.0270 -1245.9586 -220.3075 -19.1930 -19.8487 -17.0247 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 0 216.1479999999999 AuxInfo=1/0/N:5,6,7,15,11,16,9,14,17,10,13,12,8,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s4;s8;;s9s10;s1;s2s12;s10s12;s10;s13s15;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402663 0.000000 7.793608 8.513673 0.000000 7.787184 9.143910 2.463934 0.000000 7.633498 9.164962 3.519229 1.558053 0.000000 9.286572 10.523653 2.757001 1.546022 2.535073 0.000000 7.634713 9.183521 3.513830 1.558410 2.548098 2.535726 0.000000 7.008942 8.043903 1.271256 1.553104 2.536247 2.534305 2.535551 0.000000 5.522189 6.605400 2.406481 2.604511 3.090624 3.918453 3.096381 1.489399 0.000000 3.773414 4.206597 4.311277 5.154026 5.444576 6.414852 5.460787 3.891281 2.549588 0.000000 5.048939 5.670734 2.851428 3.874903 4.362694 5.023189 4.376485 2.489147 1.371626 1.464137 0.000000 1.416850 2.324613 6.598892 6.915405 6.910619 8.349997 6.919235 5.945207 4.464272 2.414801 3.779511 0.000000 2.323475 1.410704 7.109240 7.837602 7.935952 9.178776 7.955275 6.677699 5.265042 2.810587 4.273010 1.416109 0.000000 2.515492 3.643822 5.285388 5.530534 5.586534 6.961079 5.591253 4.569414 3.083453 1.436457 2.542670 1.388997 2.458091 0.000000 4.178431 3.749964 5.073498 6.351676 6.710416 7.477862 6.737164 4.952082 3.789564 1.426530 2.479782 2.776380 2.395113 2.471698 0.000000 3.647792 2.520418 6.482884 7.629479 7.884222 8.826877 7.911498 6.293026 5.030184 2.493327 3.803908 2.456277 1.397012 2.893380 1.417438 0.000000 1.485982 1.490891 8.913347 9.142254 9.024845 10.611575 9.032181 8.246752 6.760151 4.676458 6.083808 2.316016 2.313293 3.677342 4.650505 3.684543 0.000000 6.664665 8.321397 3.968083 2.227602 1.105025 3.517555 2.813654 2.817283 2.796245 4.874117 4.028973 6.050563 7.161724 4.785166 6.209275 7.264870 8.076809 0.000000 8.404409 10.080650 4.430651 2.189952 1.106104 2.761038 2.785399 3.498080 4.111586 6.472613 5.423684 7.796715 8.894543 6.500463 7.772453 8.918494 9.834075 1.786151 0.000000 7.999154 9.358994 3.492476 2.209677 1.105215 2.789150 3.520202 2.791866 3.426675 5.613759 4.505870 7.198784 8.111736 5.903620 6.757714 7.952864 9.322952 1.788624 1.789793 0.000000 9.930142 11.330237 3.856416 2.186524 2.769116 1.106041 2.778165 3.499838 4.767150 7.308619 5.969383 9.097359 10.019539 7.714523 8.444778 9.762354 11.307873 3.789097 2.533368 3.127118 0.000000 9.613577 10.710745 2.691370 2.198250 2.793391 1.103656 3.508589 2.780735 4.194932 6.568009 5.150615 8.609181 9.346150 7.235511 7.524906 8.896610 10.889154 3.820757 3.128260 2.592240 1.796531 0.000000 9.619000 10.729438 2.700443 2.199115 3.508588 1.103621 2.787286 2.789028 4.205034 6.586207 5.168421 8.620378 9.365729 7.244330 7.552072 8.923435 10.899123 4.387392 3.780226 3.807882 1.796568 1.775584 0.000000 6.666976 8.343875 3.964821 2.228062 2.812654 3.518160 1.105066 2.818112 2.804484 4.894597 4.046319 6.061980 7.185353 4.792199 6.241053 7.297244 8.086293 2.626553 3.149363 3.835776 3.795335 4.387211 3.817274 0.000000 8.407143 10.098956 4.426403 2.191192 2.787838 2.761480 1.106180 3.498207 4.117063 6.487428 5.435746 7.805844 8.913144 6.505975 7.796592 8.943769 9.842377 3.153881 2.567286 3.803013 2.543133 3.784745 3.116388 1.785752 0.000000 7.998507 9.387307 3.481342 2.209600 3.519899 2.790894 1.105245 2.788793 3.432981 5.637813 4.525950 7.210173 8.141259 5.908477 6.800320 7.996279 9.332417 3.835608 3.801369 4.383358 3.142538 3.804782 2.586740 1.788762 1.789779 0.000000 5.033863 6.481836 3.361410 2.754035 2.897770 4.259173 2.900305 2.223554 1.096040 2.851534 2.155111 4.202223 5.246482 2.838442 4.248617 5.302828 6.393959 2.273953 3.793497 3.456055 4.914250 4.673320 4.678229 2.278370 3.797071 3.457314 0.000000 5.949308 6.238559 2.456095 4.165379 4.828185 5.030637 4.844861 2.625395 2.095942 2.188460 1.100479 4.603238 4.829383 3.500671 2.641142 4.058223 6.848725 4.711139 5.903370 4.818664 6.071759 5.013969 5.037273 4.730863 5.917641 4.844611 3.091306 0.000000 2.816475 4.486707 5.215984 4.971479 4.904810 6.477801 4.894428 4.284611 2.833218 2.214912 2.813075 2.163323 3.447585 1.092457 3.473617 3.985663 4.207347 4.012523 5.720224 5.356335 7.115897 6.847535 6.846600 4.000378 5.712925 5.337383 2.219921 3.895381 0.000000 5.273122 4.669995 4.772178 6.433367 6.924135 7.377473 6.956594 4.929909 4.032216 2.174920 2.661734 3.871725 3.390706 3.457088 1.095467 2.170511 5.687806 6.583330 8.013253 6.872731 8.409104 7.326896 7.360379 6.620662 8.042140 6.925921 4.721423 2.348903 4.374592 0.000000 4.499873 2.836506 7.197080 8.548265 8.847048 9.669454 8.879340 7.148581 5.972577 3.487332 4.678951 3.451803 2.177014 3.985752 2.199418 1.092400 4.229347 8.274249 9.901632 8.854434 10.643393 9.681916 9.713339 8.311797 9.931567 8.906804 6.331300 4.741039 5.077976 2.524173 0.000000 2.121784 2.121744 9.539510 9.713166 9.685808 11.189276 9.445990 8.856393 7.378100 5.354957 6.737616 3.042543 3.037819 4.340548 5.328365 4.344870 1.103292 8.738533 10.456485 10.074905 11.862729 11.548854 11.415037 8.464562 10.234617 9.672523 6.977114 7.505129 4.795152 6.345026 4.813741 0.000000 2.121606 2.121613 9.550618 9.709447 9.432440 11.187160 9.682973 8.860469 7.380809 5.361846 6.744980 3.046638 3.042125 4.345836 5.335766 4.351002 1.103146 8.446788 10.215845 9.661246 11.855080 11.407783 11.558421 8.735030 10.450870 10.075959 6.973738 7.516233 4.800443 6.353052 4.819618 1.840774 0.000000 1.2371585 0.1713265 0.1559454 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= 196 196 196 196 196 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= 9045 NPrTT= 46158 LenC2= 7761 LenP2D= 25252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.93D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.381906489922 -767.426770094691 -0.044863604768 -767.636143385033 -0.209373290342 -767.674020713397 -0.037877328364 -767.713815008035 -0.039794294637 -767.716276908196 -0.002461900161 -767.716635867419 -0.000358959224 -767.716677420625 -0.000041553205 -767.716686298031 -0.000008877407 -767.716630747882 0.000055550149 -767.716630708090 0.000000039792 -767.716630983264 -0.000000275174 -767.716631048156 -0.000000064892 -767.716631064339 -0.000000016182 -767.716631064669 -0.000000000330 -767.716631064737 -0.000000000069 -767.716631064745 -0.000000000008 -767.716631065 17 7.648422812416e+02 -4.048797890661e+03 1.387082637139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.83596644e-01 -9.76625102e-01 -3.34469885e-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 8 8 8 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 1 1 1 -0.001926687 -0.014777854 0.005440938 0.014364552 0.006218825 -0.004178738 -0.021431307 0.071425876 0.024263228 -0.001754587 0.005432649 0.001980366 0.000294744 -0.005130415 0.002748187 -0.001845389 0.005095546 0.001461734 0.000057089 -0.002302136 -0.005627568 0.016233279 -0.061489895 -0.020097113 -0.021580190 -0.013366296 -0.000684451 -0.015766561 -0.002144853 0.005422363 0.023627625 0.014924892 0.002328001 0.006703689 0.013657030 -0.006632634 -0.011823978 -0.011980935 0.005376842 -0.003522433 -0.001324703 -0.001898328 0.006036570 0.013048053 -0.001284518 -0.002056570 0.008747495 -0.003054883 0.005685711 -0.004861284 0.000860146 0.006265813 -0.002887607 -0.001107100 -0.004945119 -0.003827724 -0.002304996 -0.000026201 0.002374476 0.005631934 -0.003968810 -0.007192842 -0.002270831 0.000324931 0.000798020 0.004643447 -0.000113936 0.003295937 -0.002899777 0.006101441 -0.002468706 -0.001575572 -0.004794270 -0.004813441 0.000032139 -0.000714475 0.005266620 -0.002817593 0.005060956 -0.003400488 -0.001772496 -0.005051920 -0.000823659 -0.003626033 -0.002035605 -0.002632314 0.002065977 -0.002501947 0.001924046 0.000095975 0.002881741 0.002411955 -0.001402317 0.006234120 -0.004321380 0.001328842 0.005987722 -0.004874887 -0.000445169 0.071425876 0.012118451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.731306920982 -767.731347288282 -0.000040367300 -767.731346034794 0.000001253487 -767.731347521783 -0.000001486988 -767.731347530082 -0.000000008300 -767.731347539065 -0.000000008983 -767.731347539797 -0.000000000731 -767.731347539828 -0.000000000032 -767.731347539830 -0.000000000002 -767.731347540 9 7.639797883211e+02 -4.017315611075e+03 1.371866445463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.828376 -18.824822 -18.738378 -10.031599 -9.987935 -9.985946 -9.972764 -9.934416 -9.929659 -9.928159 -9.924742 -9.921926 -9.916978 -9.906758 -9.887609 -9.887493 -9.871702 -1.044688 -0.961686 -0.931615 -0.805302 -0.742747 -0.733986 -0.705467 -0.687476 -0.638947 -0.618756 -0.609928 -0.594211 -0.580047 -0.559859 -0.514435 -0.487300 -0.478691 -0.475393 -0.459904 -0.446262 -0.421592 -0.415070 -0.411027 -0.391326 -0.386403 -0.377279 -0.374907 -0.360864 -0.358050 -0.352651 -0.335393 -0.332293 -0.331783 -0.326114 -0.323176 -0.320695 -0.314675 -0.305084 -0.302179 -0.283418 -0.281868 -0.253142 -0.225396 -0.193933 -0.188529 -0.102853 -0.050739 -0.028178 0.012100 0.029994 0.037528 0.056752 0.072785 0.089753 0.099596 0.105893 0.112988 0.115505 0.118201 0.122294 0.128010 0.142332 0.154802 0.160788 0.163770 0.166411 0.169256 0.171749 0.178072 0.183648 0.191938 0.201645 0.207643 0.218233 0.220121 0.229586 0.233674 0.239356 0.239552 0.260271 0.264774 0.268557 0.275300 0.284778 0.286336 0.291730 0.296771 0.300354 0.309930 0.320820 0.324857 0.327995 0.338684 0.346435 0.350995 0.362302 0.364076 0.373945 0.379430 0.385287 0.389420 0.391197 0.395851 0.404428 0.406593 0.425385 0.425993 0.434822 0.461679 0.480570 0.484546 0.487035 0.501525 0.510184 0.526993 0.528294 0.553544 0.564389 0.575963 0.587092 0.608478 0.640663 0.642566 0.649690 0.679529 0.733612 0.737772 0.764470 0.766434 0.786873 0.798202 0.807921 0.817644 0.854439 0.872493 0.890439 0.906970 0.935735 0.945534 0.949167 0.956161 0.967067 0.987828 1.005295 1.027793 1.044798 1.062917 1.073996 1.089304 1.095434 1.127908 1.137243 1.140294 1.151039 1.167422 1.174784 1.182013 1.208528 1.258721 1.269982 1.298018 1.329687 1.358308 1.420468 1.484509 1.687767 1.731566 1.738913 22.275846 22.436405 22.460140 22.505962 22.544048 22.569446 22.593054 22.625147 22.650072 22.653361 22.698267 22.703407 22.749707 22.786329 41.514225 41.526240 41.557124 29.116278 29.116347 29.117235 15.959617 15.953815 15.953455 15.956038 15.955173 15.954674 15.953709 15.955095 15.953660 15.959277 15.953041 15.956713 15.956766 15.956460 2.310369 2.817002 2.606215 1.562098 1.557808 1.506625 1.693948 1.694689 1.726550 1.338179 1.398063 1.727677 1.611551 1.680405 1.535941 1.511701 1.478370 1.194306 1.441920 1.559633 1.374880 1.278011 1.403924 1.026776 1.261446 1.755257 1.069081 1.720651 1.444397 1.036969 1.254133 2.043905 2.429082 1.561696 1.269186 1.497267 1.100276 1.385791 1.476053 1.358032 1.380836 1.479590 1.581241 1.819987 2.301024 1.678382 1.554403 1.842333 2.154861 1.755536 2.419607 1.954841 1.175467 1.241252 1.831238 1.314924 1.259062 1.452107 1.079689 1.239868 1.189190 1.477824 1.295081 1.200279 1.359238 1.665321 1.223255 1.251843 0.831082 1.294275 1.464567 2.107289 1.236341 1.178395 1.017084 1.468698 1.709767 1.489167 1.632828 1.695046 1.337239 1.814186 1.891009 1.305143 1.288725 1.260688 1.148648 1.441862 1.824322 1.386335 1.340861 1.901675 1.666764 1.440130 1.763947 2.135441 2.042989 1.791588 1.442808 1.905976 0.987506 1.949446 1.593276 2.428717 2.352078 2.658971 1.451105 2.344348 2.256126 1.680793 1.548207 2.381660 2.447003 2.074564 2.193523 1.596001 2.739336 1.759166 2.585298 2.483104 3.152603 2.152276 2.324744 2.004608 2.640081 2.228300 2.677378 2.516590 2.287701 2.664259 2.734700 2.523701 2.813120 2.652835 2.852759 2.467200 2.909235 2.875716 2.746996 3.176129 3.079932 2.796340 2.926372 2.825124 3.025341 2.800448 2.563127 2.808514 2.625495 2.825158 2.817309 2.571737 2.848369 2.597757 2.990573 2.665632 2.668540 2.728072 2.568919 2.888825 2.951121 2.871133 2.911161 2.874130 2.964441 5.121100 5.464472 5.377636 57.408246 57.398302 57.402589 57.407184 57.405324 57.403419 57.400583 57.397865 57.397872 57.392879 57.388667 57.397498 57.391391 57.390031 105.844567 105.839134 105.844788 7.639797883211D+02 PT2754S Sat Nov 4 22:56:57 2017 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 O O O 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 H H H -0.250471 -0.243072 -0.178199 0.180321 -0.718286 -0.728754 -0.719980 0.117701 -0.256973 0.462068 -0.325143 0.186930 0.167235 -0.503889 -0.399154 -0.340388 -0.219420 0.210762 0.222030 0.230367 0.206537 0.227356 0.229709 0.214753 0.221567 0.230953 0.239040 0.268675 0.275750 0.250094 0.258606 0.241376 0.241901 0.00000 -9.98595 -9.97276 -9.93442 -9.92966 -9.92816 -9.92474 -9.92193 -9.91698 -9.90676 -9.88761 -9.88749 -9.87170 -1.04469 -0.96169 -0.93162 -0.80530 -0.74275 -0.73399 -0.70547 -0.68748 -0.63895 -0.61876 -0.60993 -0.59421 -0.58005 -0.55986 -0.51443 -0.48730 -0.47869 -0.47539 -0.45990 -0.44626 -0.42159 -0.41507 -0.41103 -0.39133 -0.38640 -0.37728 -0.37491 -0.36086 -0.35805 -0.35265 -0.33539 -0.33229 -0.33178 -0.32611 -0.32318 -0.32069 -0.31468 -0.30508 -0.30218 -0.28342 -0.28187 -0.25314 -0.22540 -0.19393 -0.18853 -0.10285 -0.05074 -0.02818 0.01210 0.02999 0.03753 0.05675 0.07278 0.08975 0.09960 0.10589 0.11299 0.11551 0.11820 0.12229 0.12801 0.14233 0.15480 0.16079 0.16377 0.16641 0.16926 0.17175 0.17807 0.18365 0.19194 0.20164 0.20764 0.21823 0.22012 0.22959 0.23367 0.23936 0.23955 0.26027 0.26477 0.26856 0.27530 0.28478 0.28634 0.29173 0.29677 0.30035 0.30993 0.32082 0.32486 0.32799 0.33868 0.34643 0.35099 0.36230 0.36408 0.37394 0.37943 0.38529 0.38942 0.39120 0.39585 0.40443 0.40659 0.42539 0.42599 0.43482 0.46168 0.48057 0.48455 0.48704 0.50152 0.51018 0.52699 0.52829 0.55354 0.56439 0.57596 0.58709 0.60848 0.64066 0.64257 0.64969 0.67953 0.73361 0.73777 0.76447 0.76643 0.78687 0.79820 0.80792 0.81764 0.85444 0.87249 0.89044 0.90697 0.93573 0.94553 0.94917 0.95616 0.96707 0.98783 1.00530 1.02779 1.04480 1.06292 1.07400 1.08930 1.09543 1.12791 1.13724 1.14029 1.15104 1.16742 1.17478 1.18201 1.20853 1.25872 1.26998 1.29802 1.32969 1.35831 1.42047 1.48451 1.68777 1.73157 1.73891 22.27585 22.43641 22.46014 22.50596 22.54405 22.56945 22.59305 22.62515 22.65007 22.65336 22.69827 22.70341 22.74971 22.78633 41.51423 41.52624 41.55712 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 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0.32376 0.94133 0.77302 0.84898 -0.06373 0.01168 0.20960 1.17440 0.81392 0.77473 0.32508 0.74872 0.96652 0.84242 0.01364 -0.02948 0.20308 1.17429 0.81402 0.74338 0.57422 0.90542 0.93713 0.79829 0.13717 0.17276 0.23917 1.17439 0.81405 0.75212 0.56409 0.91101 0.93437 0.75914 0.10274 0.13992 0.24845 1.17432 0.81412 0.74573 0.55072 0.92877 0.91398 0.79453 0.07713 0.09838 0.24434 1.17463 0.81398 0.77822 0.62174 0.76074 0.70371 1.02665 0.05575 0.05544 0.21250 0.51308 0.27621 0.50948 0.27544 0.51023 0.26172 0.51115 0.29215 0.50950 0.26295 0.50957 0.26326 0.51308 0.27630 0.50941 0.27525 0.51022 0.26149 0.51747 0.26817 0.50913 0.21736 0.51176 0.23502 0.51417 0.24094 0.51037 0.23337 0.51392 0.24368 0.51394 0.24346 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 O O O 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 H H H -0.265400 -0.253751 -0.227742 0.160867 -0.701045 -0.707864 -0.701472 0.141119 -0.273630 0.550449 -0.329600 0.195840 0.166983 -0.495838 -0.400289 -0.342003 -0.203372 0.210713 0.215085 0.228055 0.196700 0.227546 0.227172 0.210617 0.215336 0.228296 0.214358 0.273512 0.253214 0.244891 0.256258 0.242398 0.242598 0.00000 1.24730070e+00 -1.09562657e+00 -6.37436162e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1703 -2.7848 -0.1620 4.2228 -93.0367 -99.7044 -102.6136 6.5195 0.2199 0.5435 5.4148 -1.2528 -4.1621 6.5195 0.2199 0.5435 122.0787 27.6612 10.9320 49.9115 -80.3267 -2.8151 12.5573 3.1343 5.9632 2.0667 -7251.6217 -1005.1551 -297.3030 -182.7464 -42.4158 46.5993 -26.8864 -29.6528 -33.2579 -1377.1170 -1285.7513 -227.5619 -3.8933 3.1029 -41.5632 0 -767.7313475 5.363E-9 4.733E-5 4.0258082,-0.9314224,-3.0943858,4.8471035,0.1634662,0.4040761 C01 [X(C14H16O3)] 1.2473007 -1.0956266 -0.0637436 @ 0.000044055 -0.000066664 -0.000004010 0.000086377 -0.000002010 0.000007497 -0.000041566 0.000126557 0.000078451 0.000036015 0.000049854 0.000052336 -0.000026085 -0.000036289 0.000029310 -0.000047006 0.000014057 -0.000002166 -0.000000902 0.000008497 -0.000015692 0.000084924 -0.000174658 -0.000216048 -0.000077375 0.000021896 0.000062198 -0.000107399 -0.000058175 0.000015064 0.000119812 -0.000030587 0.000053994 -0.000015201 0.000107562 0.000006770 -0.000123523 -0.000018351 -0.000022178 0.000010205 0.000020569 -0.000053283 0.000055328 0.000020364 -0.000024949 0.000002405 0.000036369 0.000004657 -0.000012520 -0.000019188 0.000007474 -0.000012310 0.000006908 -0.000002535 0.000021464 0.000009807 0.000009015 -0.000004434 -0.000005665 -0.000013725 0.000019754 0.000007813 0.000006905 0.000010789 -0.000006386 -0.000011475 0.000002700 -0.000012582 0.000002993 0.000001069 0.000007794 0.000014376 0.000007354 0.000008522 0.000012823 0.000000388 -0.000013705 0.000018615 0.000006171 -0.000003308 -0.000016307 -0.000023480 0.000013668 -0.000030032 -0.000004556 -0.000006987 0.000028522 0.000001249 -0.000004626 -0.000001520 0.000000174 -0.000011952 0.000002332 -0.000012456 0.000007606 -0.000002719 -0.000001419 0.000003288 0.000003305 216.1479999999999 AuxInfo=1/0/N:5,6,7,15,11,16,9,14,17,10,13,12,8,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s4;s8;;s9s10;s1;s2s12;s10s12;s10;s13s15;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000200646 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:5,6,7,15,11,16,9,14,17,10,13,12,8,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s4;s8;;s9s10;s1;s2s12;s10s12;s10;s13s15;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29342.inp" -scrdir="/scratch/" chk=000200646-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 000200646 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 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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| 0.000182 0.000050 0.085431 0.023483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.430744e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.7380267206 202 472 202 62 62 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 0 216.1479999999999 AuxInfo=1/0/N:5,6,7,15,11,16,9,14,17,10,13,12,8,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s4;s8;;s9s10;s1;s2s12;s10s12;s10;s13s15;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402664 0.000000 7.793608 8.513673 0.000000 7.787184 9.143910 2.463934 0.000000 7.633498 9.164962 3.519229 1.558053 0.000000 9.286572 10.523653 2.757000 1.546023 2.535073 0.000000 7.634712 9.183520 3.513829 1.558410 2.548098 2.535726 0.000000 7.008942 8.043903 1.271257 1.553104 2.536248 2.534305 2.535551 0.000000 5.522188 6.605400 2.406482 2.604511 3.090625 3.918453 3.096381 1.489399 0.000000 3.773414 4.206597 4.311277 5.154026 5.444577 6.414852 5.460787 3.891281 2.549588 0.000000 5.048939 5.670734 2.851428 3.874903 4.362694 5.023190 4.376484 2.489147 1.371626 1.464137 0.000000 1.416851 2.324613 6.598892 6.915405 6.910620 8.349997 6.919235 5.945207 4.464271 2.414801 3.779511 0.000000 2.323475 1.410704 7.109240 7.837602 7.935952 9.178776 7.955275 6.677699 5.265042 2.810587 4.273010 1.416108 0.000000 2.515492 3.643821 5.285387 5.530534 5.586535 6.961079 5.591253 4.569414 3.083453 1.436457 2.542669 1.388998 2.458090 0.000000 4.178431 3.749963 5.073499 6.351676 6.710416 7.477863 6.737164 4.952082 3.789564 1.426530 2.479782 2.776380 2.395113 2.471697 0.000000 3.647792 2.520418 6.482884 7.629479 7.884222 8.826877 7.911498 6.293026 5.030184 2.493327 3.803908 2.456277 1.397013 2.893380 1.417437 0.000000 1.485982 1.490891 8.913348 9.142254 9.024846 10.611575 9.032181 8.246753 6.760151 4.676459 6.083808 2.316016 2.313293 3.677343 4.650505 3.684544 0.000000 6.664665 8.321397 3.968083 2.227602 1.105026 3.517556 2.813654 2.817283 2.796245 4.874117 4.028973 6.050562 7.161724 4.785165 6.209275 7.264869 8.076809 0.000000 8.404408 10.080650 4.430650 2.189951 1.106103 2.761038 2.785399 3.498079 4.111586 6.472613 5.423684 7.796715 8.894543 6.500463 7.772453 8.918494 9.834075 1.786152 0.000000 7.999154 9.358994 3.492476 2.209678 1.105215 2.789151 3.520202 2.791867 3.426676 5.613759 4.505870 7.198784 8.111737 5.903621 6.757715 7.952864 9.322952 1.788625 1.789793 0.000000 9.930142 11.330237 3.856415 2.186524 2.769115 1.106040 2.778165 3.499838 4.767150 7.308618 5.969383 9.097358 10.019539 7.714522 8.444778 9.762354 11.307873 3.789097 2.533367 3.127118 0.000000 9.613577 10.710745 2.691369 2.198251 2.793391 1.103656 3.508589 2.780735 4.194933 6.568009 5.150615 8.609181 9.346150 7.235511 7.524906 8.896609 10.889154 3.820758 3.128259 2.592240 1.796531 0.000000 9.619000 10.729437 2.700443 2.199115 3.508589 1.103621 2.787287 2.789028 4.205035 6.586207 5.168421 8.620378 9.365729 7.244330 7.552072 8.923435 10.899123 4.387393 3.780226 3.807883 1.796569 1.775584 0.000000 6.666976 8.343875 3.964820 2.228061 2.812654 3.518159 1.105065 2.818112 2.804484 4.894597 4.046318 6.061980 7.185353 4.792200 6.241053 7.297244 8.086294 2.626553 3.149363 3.835776 3.795335 4.387211 3.817274 0.000000 8.407143 10.098957 4.426403 2.191191 2.787838 2.761480 1.106181 3.498206 4.117063 6.487429 5.435747 7.805845 8.913144 6.505975 7.796592 8.943769 9.842378 3.153882 2.567285 3.803014 2.543132 3.784745 3.116389 1.785752 0.000000 7.998507 9.387307 3.481342 2.209600 3.519900 2.790893 1.105245 2.788793 3.432982 5.637813 4.525950 7.210173 8.141259 5.908478 6.800320 7.996279 9.332417 3.835608 3.801369 4.383359 3.142538 3.804782 2.586740 1.788762 1.789779 0.000000 5.033863 6.481835 3.361410 2.754035 2.897771 4.259174 2.900304 2.223554 1.096040 2.851534 2.155110 4.202223 5.246481 2.838442 4.248617 5.302828 6.393959 2.273953 3.793497 3.456056 4.914250 4.673320 4.678230 2.278370 3.797072 3.457315 0.000000 5.949307 6.238558 2.456095 4.165379 4.828185 5.030637 4.844860 2.625395 2.095941 2.188459 1.100479 4.603238 4.829383 3.500671 2.641142 4.058223 6.848725 4.711139 5.903370 4.818664 6.071758 5.013969 5.037273 4.730863 5.917642 4.844611 3.091306 0.000000 2.816475 4.486707 5.215984 4.971479 4.904811 6.477801 4.894427 4.284611 2.833218 2.214912 2.813075 2.163324 3.447585 1.092458 3.473617 3.985663 4.207347 4.012523 5.720223 5.356335 7.115896 6.847535 6.846600 4.000378 5.712925 5.337384 2.219921 3.895380 0.000000 5.273122 4.669994 4.772178 6.433367 6.924135 7.377473 6.956593 4.929909 4.032216 2.174920 2.661734 3.871724 3.390706 3.457087 1.095467 2.170510 5.687807 6.583330 8.013253 6.872731 8.409104 7.326896 7.360378 6.620662 8.042140 6.925921 4.721423 2.348903 4.374592 0.000000 4.499874 2.836506 7.197080 8.548265 8.847048 9.669454 8.879340 7.148581 5.972577 3.487332 4.678951 3.451803 2.177014 3.985752 2.199418 1.092400 4.229348 8.274249 9.901631 8.854434 10.643393 9.681916 9.713339 8.311797 9.931567 8.906804 6.331300 4.741039 5.077976 2.524173 0.000000 2.121783 2.121744 9.539509 9.713165 9.685809 11.189275 9.445990 8.856393 7.378100 5.354956 6.737615 3.042543 3.037819 4.340548 5.328364 4.344870 1.103292 8.738532 10.456485 10.074905 11.862729 11.548854 11.415037 8.464562 10.234617 9.672523 6.977113 7.505129 4.795151 6.345025 4.813741 0.000000 2.121607 2.121614 9.550619 9.709447 9.432441 11.187161 9.682973 8.860470 7.380809 5.361846 6.744980 3.046639 3.042125 4.345836 5.335766 4.351003 1.103146 8.446788 10.215845 9.661246 11.855080 11.407783 11.558421 8.735030 10.450870 10.075959 6.973738 7.516234 4.800444 6.353052 4.819618 1.840774 0.000000 C14H16O3 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 0 216.1479999999999 AuxInfo=1/0/N:5,6,7,15,11,16,9,14,17,10,13,12,8,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:33OOO1CCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s4;s8;;s9s10;s1;s2s12;s10s12;s10;s13s15;s1s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s11;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2371585 0.1713265 0.1559454 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= 9045 NPrTT= 46158 LenC2= 7761 LenP2D= 25252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.93D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.408779448776 -767.008143214404 0.400636234372 -767.192352703785 -0.184209489381 -767.567679604950 -0.375326901164 -767.699591944681 -0.131912339731 -767.725520942943 -0.025928998263 -767.730195234982 -0.004674292038 -767.730872328436 -0.000677093454 -767.731050221832 -0.000177893396 -767.731064779449 -0.000014557617 -767.731347010332 -0.000282230883 -767.731344510601 0.000002499731 -767.731347897113 -0.000003386512 -767.731347865650 0.000000031464 -767.731347952598 -0.000000086948 -767.731347962795 -0.000000010197 -767.731347963178 -0.000000000383 -767.731347963264 -0.000000000086 -767.731347963266 -0.000000000001 -767.731347963261 0.000000000004 -767.731347963 20 7.639797885736e+02 -4.017315684424e+03 1.371866521167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389167. 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= 20503 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= 8.68D-15 1.00D-09 XBig12= 1.15D+03 3.02D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 3.68D+02 4.48D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 1.65D+00 1.32D-01. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 1.03D-03 3.94D-03. 66 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 1.84D-07 4.82D-05. 10 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 1.81D-11 2.92D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 2.01D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 474 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.580 -5.012 158.303 0.461 0.179 92.518 604.646 -11.559 328.502 2.069 0.358 140.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1881.300S Sat Nov 4 23:04:56 2017 -18.82837 -18.82482 -18.73838 -10.03160 -9.98793 -9.98594 -9.97277 -9.93442 -9.92966 -9.92816 -9.92474 -9.92193 -9.91698 -9.90676 -9.88761 -9.88750 -9.87170 -1.04469 -0.96168 -0.93162 -0.80530 -0.74275 -0.73399 -0.70547 -0.68748 -0.63895 -0.61876 -0.60993 -0.59421 -0.58004 -0.55986 -0.51444 -0.48730 -0.47869 -0.47539 -0.45990 -0.44626 -0.42159 -0.41507 -0.41103 -0.39133 -0.38640 -0.37728 -0.37490 -0.36086 -0.35805 -0.35265 -0.33539 -0.33229 -0.33178 -0.32611 -0.32318 -0.32069 -0.31468 -0.30508 -0.30218 -0.28342 -0.28187 -0.25314 -0.22539 -0.19393 -0.18853 -0.10285 -0.05073 -0.02818 0.01210 0.02999 0.03754 0.05676 0.07279 0.08976 0.09960 0.10589 0.11299 0.11551 0.11820 0.12229 0.12801 0.14233 0.15480 0.16079 0.16377 0.16641 0.16925 0.17175 0.17807 0.18364 0.19193 0.20165 0.20764 0.21823 0.22017 0.22958 0.23368 0.23935 0.23955 0.26027 0.26477 0.26855 0.27530 0.28476 0.28633 0.29173 0.29677 0.30037 0.30994 0.32083 0.32485 0.32799 0.33870 0.34644 0.35103 0.36230 0.36408 0.37395 0.37941 0.38527 0.38942 0.39120 0.39585 0.40443 0.40659 0.42539 0.42599 0.43484 0.46168 0.48059 0.48452 0.48703 0.50151 0.51021 0.52700 0.52829 0.55353 0.56440 0.57596 0.58711 0.60848 0.64066 0.64258 0.64969 0.67953 0.73360 0.73777 0.76446 0.76642 0.78687 0.79821 0.80790 0.81764 0.85444 0.87249 0.89044 0.90696 0.93573 0.94553 0.94916 0.95616 0.96707 0.98782 1.00528 1.02777 1.04480 1.06292 1.07399 1.08930 1.09543 1.12789 1.13724 1.14026 1.15104 1.16742 1.17478 1.18200 1.20853 1.25872 1.26999 1.29799 1.32968 1.35831 1.42045 1.48448 1.68777 1.73158 1.73891 22.27585 22.43641 22.46014 22.50596 22.54405 22.56945 22.59306 22.62515 22.65007 22.65336 22.69827 22.70341 22.74971 22.78633 41.51423 41.52624 41.55713 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 O O O 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 H H H -0.265422 -0.253782 -0.227758 0.160928 -0.701163 -0.707871 -0.701483 0.141130 -0.273669 0.550506 -0.329648 0.195869 0.166934 -0.495813 -0.400327 -0.341956 -0.203339 0.210745 0.215109 0.228084 0.196691 0.227533 0.227171 0.210620 0.215330 0.228300 0.214407 0.273539 0.253184 0.244914 0.256256 0.242393 0.242589 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 O O O C C C C C C C C C C C C C C -0.265422 -0.253782 -0.227758 0.160928 -0.047226 -0.056475 -0.047233 0.141130 -0.059262 0.550506 -0.056109 0.195869 0.166934 -0.242629 -0.155414 -0.085701 0.281643 0.00000 1.24813843e+00 -1.09620481e+00 2.04641877e-02 3.13579825e+02 -5.01220438e+00 1.58302796e+02 4.61232518e-01 1.78907727e-01 9.25178719e+01 -17.1713 -0.0010 -0.0009 -0.0008 2.8687 4.6899 7.3832 26.4574 41.1042 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 -16.8457 26.0763 40.9187 57.5468 69.7499 116.4175 175.0207 176.9562 202.0813 203.0922 226.7369 234.5601 240.3554 285.7739 294.2467 341.8321 356.5908 369.9136 371.1674 425.5841 433.0733 502.2209 516.2556 567.2671 598.0034 600.1613 680.1077 702.9706 732.6639 737.1261 778.9834 805.1468 816.7839 840.0150 871.8916 875.8301 886.2450 927.6308 935.0037 936.4935 939.7506 947.9758 978.6266 1005.2819 1009.3698 1020.7029 1058.6914 1064.8230 1083.6548 1120.2486 1132.6264 1193.9058 1201.7342 1221.9498 1237.2845 1258.7183 1266.1680 1312.3933 1324.3363 1365.4720 1373.4664 1378.1679 1391.1553 1402.3753 1454.5942 1456.0996 1461.2564 1464.6480 1476.5930 1478.7292 1481.7234 1487.1269 1492.0401 1540.6366 1600.3770 1622.6996 1638.2022 2973.6594 2975.5399 2987.1652 3018.3448 3068.5895 3071.4409 3075.4995 3079.7996 3084.7006 3095.7456 3095.7505 3098.0379 3133.4565 3146.8052 3178.2923 3185.7809 2.2904 3.7871 3.7609 4.6802 8.4302 3.2496 1.0832 4.0383 5.3696 5.1693 2.3651 1.5211 1.0624 2.2507 2.9888 3.2468 3.6944 2.4451 3.8748 2.8573 3.4913 5.3389 4.8607 3.7802 3.9224 5.7247 9.7493 4.4236 3.8107 7.0174 6.2083 3.6272 1.3983 9.8664 1.4910 3.5194 1.8859 1.6921 2.4127 1.9883 1.3444 1.2074 4.6496 1.3104 1.5748 1.3073 3.5057 1.4563 2.6259 1.0367 1.4780 1.6274 2.8944 2.7419 1.7224 2.9407 1.7402 1.6100 2.2931 1.2890 1.1783 1.2009 3.7042 1.2170 1.0491 4.2945 1.0550 1.0498 1.0504 2.2935 1.0591 1.3388 1.0840 8.4802 7.6823 8.1123 5.8012 1.0344 1.0348 1.0361 1.0535 1.0998 1.0992 1.1007 1.0996 1.0992 1.0938 1.0946 1.1191 1.0897 1.0900 1.0927 1.0959 0.0004 0.0015 0.0037 0.0091 0.0242 0.0259 0.0195 0.0745 0.1292 0.1256 0.0716 0.0493 0.0362 0.1083 0.1525 0.2235 0.2768 0.1971 0.3145 0.3049 0.3858 0.7934 0.7633 0.7167 0.8264 1.2149 2.6569 1.2879 1.2052 2.2465 2.2196 1.3854 0.5496 4.1019 0.6678 1.5906 0.8727 0.8579 1.2427 1.0274 0.6995 0.6393 2.6236 0.7802 0.9453 0.8024 2.3151 0.9729 1.8168 0.7665 1.1171 1.3667 2.4628 2.4121 1.5536 2.7451 1.6437 1.6339 2.3695 1.4161 1.3096 1.3439 4.2238 1.4101 1.3079 5.3647 1.3272 1.3269 1.3494 2.9548 1.3700 1.7445 1.4218 11.8592 11.5928 12.5854 9.1729 5.3891 5.3981 5.4473 5.6546 6.1018 6.1097 6.1339 6.1449 6.1626 6.1764 6.1808 6.3281 6.3036 6.3595 6.5032 6.5531 13.9960 1.2092 0.4202 0.3522 3.1541 0.1040 0.0618 0.3809 0.0634 0.0555 0.2400 0.0145 0.3367 0.6528 8.1072 6.7513 0.1485 0.3288 6.2022 4.7264 4.6069 10.5007 18.2673 0.4981 6.3069 0.9260 0.2341 0.2159 3.8886 3.8271 6.2904 1.0236 47.0466 29.7490 24.4437 41.9967 0.2103 2.6680 0.4163 12.4491 3.2110 0.2001 150.0710 21.3265 83.1669 20.3551 60.5428 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