Gaussian 09 GINC-KIMIK2156 CBGUSER 000122577 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 372.3434999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,14,16,15,17,12,13,18,19,26,8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2,20.2,21.2,24.1/rA:36SSO1NNN2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;;;s6s8;s7s9;s4;s5;s12;s13;s12;s13;s1s4s8;s2s5s9;s14;s15;s16;s17;s20s22;s21s23;s1s2s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19050.inp" -scrdir="/scratch/" chk=000122577.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122577 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 32 32 16 14 14 14 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 24 25 18 26 19 26 26 6 12 18 7 13 19 10 11 10 18 11 19 14 16 15 17 20 27 21 28 22 29 23 30 24 31 25 32 24 33 25 34 35 36 1.7228 1.7691 1.768 1.7616 1.2242 1.3446 1.3829 1.3637 1.3403 1.3911 1.3333 1.3275 1.3276 1.3766 1.3132 1.3766 1.2865 1.3949 1.3947 1.3908 1.3906 1.3949 1.082 1.3949 1.0816 1.3948 1.0873 1.3949 1.0869 1.3948 1.0862 1.3948 1.0861 1.395 1.086 1.3949 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 6 6 12 7 7 13 4 5 10 11 6 7 4 4 14 5 5 15 12 12 20 13 13 21 12 12 22 13 13 23 1 1 4 2 2 5 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 1 1 2 1 2 4 4 4 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 12 18 18 13 19 19 10 11 18 19 8 9 14 16 16 15 17 17 20 27 27 21 28 28 22 29 29 23 30 30 4 8 8 5 9 9 24 31 31 25 32 32 24 33 33 25 34 34 22 35 35 23 36 36 2 3 3 100.1466 98.7266 121.1904 109.2281 129.5815 120.8887 108.1972 130.9142 105.2792 104.9752 105.6458 104.0365 111.0608 111.0606 119.9875 120.0085 120.004 119.6997 119.7149 120.5854 120.0005 124.2427 115.2 119.7118 124.4874 115.2245 120.0026 121.7264 118.2684 119.7119 121.9699 118.3146 124.2916 126.9223 108.7861 122.9543 125.3152 111.7305 119.9945 120.0765 119.9023 119.9922 120.0917 119.8903 119.9962 120.0187 119.985 119.9929 120.0396 119.9674 120.0023 120.0067 119.9899 120.0059 119.9883 120.004 114.5928 122.0894 123.3117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 26 26 18 18 26 26 19 19 12 18 6 6 18 18 6 6 12 12 13 19 7 7 19 19 7 7 13 13 4 5 18 10 10 19 11 11 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 12 12 27 27 13 13 28 28 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 34 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 7 8 8 8 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 26 26 19 19 26 26 6 6 12 12 12 12 18 18 18 18 7 7 13 13 13 13 19 19 19 19 10 11 10 18 18 11 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 4 8 2 3 5 9 1 3 10 10 14 16 14 16 1 8 1 8 11 11 15 17 15 17 2 9 2 9 8 9 6 1 4 7 2 5 20 27 20 27 22 29 22 29 21 28 21 28 23 30 23 30 24 31 24 31 25 32 25 32 24 33 24 33 25 34 25 34 22 35 22 35 23 36 23 36 20 35 20 35 21 36 21 36 -150.0251 30.0034 120.8659 -60.0036 89.9765 -89.9924 -120.8841 59.9975 179.9909 -0.0147 149.9892 -30.0495 -30.004 149.9574 -179.9899 -0.0139 0.0039 179.9799 179.9965 -0.01 -150.0035 29.9417 30.0047 -150.0502 -179.991 -0.0184 0.0016 179.9743 0.0375 0.0334 -0.0464 -179.9894 0.0355 -0.044 -179.991 0.0371 179.9646 -9.0151 0.0033 171.0235 -179.9538 -0.5553 0.0076 179.4061 179.9561 9.0901 0.0115 -170.8546 -179.9465 0.7555 -0.0019 -179.2999 -0.0126 178.1056 -171.8142 6.304 -0.0096 -178.1581 171.6742 -6.4743 -0.0091 179.8959 -179.4282 0.4768 -0.0097 -179.866 179.3139 -0.5424 0.0111 179.6233 -178.1104 1.5018 -0.0019 -179.5043 178.1504 -1.352 -0.0003 -179.6125 -179.9053 0.4825 0.0115 179.5139 179.868 -0.6297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87310 LenC2= 14793 LenP2D= 46074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.68D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00656 0.00956 0.01544 0.01693 0.01856 0.02070 0.02098 0.02115 0.02142 0.02153 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02163 0.02164 0.02166 0.02176 0.02185 0.02205 0.02226 0.02331 0.02367 0.02783 0.03487 0.03801 0.05577 0.06505 0.06759 0.07153 0.11592 0.15014 0.15884 0.15949 0.15986 0.15996 0.15999 0.16005 0.16011 0.16013 0.16040 0.16811 0.19454 0.21692 0.21949 0.22022 0.22035 0.22198 0.23522 0.24147 0.24404 0.25001 0.25036 0.25096 0.25392 0.25701 0.25946 0.27575 0.27968 0.28945 0.31500 0.33648 0.34528 0.35041 0.35153 0.35205 0.35257 0.35271 0.35273 0.35275 0.35310 0.35829 0.36341 0.41293 0.42184 0.42309 0.42459 0.42644 0.45037 0.45849 0.46468 0.46489 0.46532 0.46599 0.46721 0.47051 0.47180 0.47524 0.48532 0.49768 0.50366 0.51601 0.54749 0.54906 0.57132 0.59605 0.61959 0.68959 0.93280 RFO step: Lambda=-5.29047896D-08. 1 2 0.00042875 0.00000008 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.40817 3.53827 3.40801 3.54753 2.33024 2.66765 2.72032 2.61588 2.66879 2.71967 2.61340 2.55716 2.55477 2.65593 2.56788 2.65825 2.56719 2.67054 2.67175 2.67154 2.67115 2.66711 2.06661 2.66690 2.06755 2.66519 2.06745 2.66427 2.06652 2.67191 2.06870 2.67162 2.06876 2.67383 2.06877 2.67312 2.06861 2.06911 2.06889 1.73513 1.70811 2.09918 1.88353 2.30023 2.09686 1.88199 2.30372 1.84765 1.84875 1.84957 1.84791 1.93425 1.93395 2.09563 2.06773 2.11963 2.09775 2.06739 2.11788 2.07510 2.10360 2.10363 2.07623 2.10721 2.09966 2.07676 2.09089 2.11553 2.07723 2.08964 2.11631 2.20923 2.15769 1.90977 2.21578 2.15525 1.91210 2.10092 2.08414 2.09802 2.10096 2.08504 2.09715 2.09945 2.08621 2.09752 2.10089 2.08532 2.09695 2.09422 2.09424 2.09469 2.09298 2.09461 2.09560 1.89314 2.19891 2.19110 1.63295 -1.64403 2.88959 -0.26005 1.24824 -1.88031 2.97533 -0.15826 3.12341 0.00314 2.29672 -0.82335 -0.87209 2.29104 3.01946 -0.00268 -0.09744 -3.11957 -3.12085 -0.01273 -2.40316 0.71899 0.78132 -2.37972 -3.12042 0.00964 -0.01777 3.11228 -0.00251 0.01135 0.00092 -3.02528 0.00113 -0.00565 3.12784 -0.00269 3.13776 -0.04818 -0.02601 3.07123 3.13768 -0.00025 0.01792 -3.12000 -3.14006 0.01588 0.02156 -3.10569 -3.13483 0.01063 -0.01292 3.13254 0.01392 3.13983 -3.08332 0.04258 -0.01334 3.13721 3.11397 -0.01866 0.00234 3.14153 3.14021 -0.00378 -0.00402 -3.13647 3.13365 0.00120 0.00577 3.13725 -3.12001 0.01147 -0.00314 3.14022 3.12943 -0.01039 -0.01403 3.13767 3.12997 -0.00151 0.01197 -3.13140 -3.13883 0.00099 -0.00003 0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00001 0.00006 0.00001 0.00000 0.00002 0.00004 0.00002 -0.00002 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00007 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 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0.00020 0.00001 0.00004 0.00008 -0.00005 -0.00014 0.00023 -0.00032 -0.00042 -0.00006 -0.00007 -0.00008 -0.00009 0.00003 0.00002 0.00005 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00006 0.00003 0.00007 0.00004 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00007 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00007 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 3.40809 3.53846 3.40802 3.54740 2.33020 2.66758 2.72030 2.61599 2.66880 2.71966 2.61346 2.55722 2.55478 2.65587 2.56792 2.65833 2.56716 2.67055 2.67177 2.67156 2.67117 2.66714 2.06661 2.66691 2.06754 2.66519 2.06744 2.66428 2.06651 2.67189 2.06870 2.67162 2.06877 2.67383 2.06878 2.67311 2.06861 2.06911 2.06889 1.73528 1.70809 2.09917 1.88360 2.30016 2.09682 1.88197 2.30376 1.84756 1.84877 1.84954 1.84792 1.93435 1.93392 2.09560 2.06774 2.11964 2.09783 2.06732 2.11787 2.07509 2.10356 2.10368 2.07622 2.10719 2.09968 2.07674 2.09087 2.11558 2.07724 2.08962 2.11632 2.20921 2.15775 1.90972 2.21574 2.15529 1.91210 2.10091 2.08413 2.09803 2.10098 2.08500 2.09717 2.09947 2.08621 2.09751 2.10089 2.08532 2.09695 2.09423 2.09424 2.09468 2.09297 2.09461 2.09560 1.89306 2.19888 2.19122 1.63300 -1.64409 2.88921 -0.26042 1.24810 -1.88058 2.97545 -0.15816 3.12327 0.00305 2.29687 -0.82317 -0.87200 2.29114 3.01952 -0.00253 -0.09731 -3.11936 -3.12093 -0.01303 -2.40356 0.71857 0.78120 -2.37986 -3.12007 0.01010 -0.01769 3.11247 -0.00250 0.01140 0.00100 -3.02533 0.00099 -0.00541 3.12752 -0.00312 3.13770 -0.04825 -0.02609 3.07114 3.13771 -0.00022 0.01797 -3.11996 -3.14007 0.01588 0.02156 -3.10567 -3.13484 0.01065 -0.01295 3.13254 0.01398 3.13985 -3.08325 0.04262 -0.01332 3.13725 3.11397 -0.01864 0.00234 3.14151 3.14022 -0.00380 -0.00399 -3.13644 3.13364 0.00119 0.00575 3.13729 -3.11999 0.01154 -0.00316 3.14021 3.12939 -0.01042 -0.01405 3.13760 3.12998 -0.00155 0.01196 -3.13141 -3.13883 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.001803 0.000429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.291143e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 4 5 5 5 6 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 24 25 18 26 19 26 26 6 12 18 7 13 19 10 11 10 18 11 19 14 16 15 17 20 27 21 28 22 29 23 30 24 31 25 32 24 33 25 34 35 36 1.8035 1.8724 1.8034 1.8773 1.2331 1.4117 1.4395 1.3843 1.4123 1.4392 1.383 1.3532 1.3519 1.4055 1.3589 1.4067 1.3585 1.4132 1.4138 1.4137 1.4135 1.4114 1.0936 1.4113 1.0941 1.4104 1.094 1.4099 1.0936 1.4139 1.0947 1.4138 1.0947 1.4149 1.0947 1.4146 1.0947 1.0949 1.0948 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 6 6 12 7 7 13 4 5 10 11 6 7 4 4 14 5 5 15 12 12 20 13 13 21 12 12 22 13 13 23 1 1 4 2 2 5 14 14 24 15 15 25 16 16 24 17 17 25 20 20 22 21 21 23 1 1 2 1 2 4 4 4 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 12 18 18 13 19 19 10 11 18 19 8 9 14 16 16 15 17 17 20 27 27 21 28 28 22 29 29 23 30 30 4 8 8 5 9 9 24 31 31 25 32 32 24 33 33 25 34 34 22 35 35 23 36 36 2 3 3 99.4157 97.8673 120.274 107.9182 131.7934 120.141 107.8298 131.9936 105.8625 105.9254 105.9728 105.8774 110.8242 110.8071 120.0706 118.4719 121.4456 120.1923 118.4527 121.3454 118.8944 120.5272 120.5291 118.9594 120.734 120.3015 118.9897 119.7993 121.2107 119.0167 119.7273 121.2556 126.5795 123.6264 109.4219 126.9546 123.4869 109.555 120.374 119.4124 120.2075 120.3763 119.4638 120.158 120.2898 119.5311 120.1789 120.3719 119.4799 120.1461 119.9897 119.9911 120.0166 119.9189 120.0121 120.069 108.4688 125.9884 125.541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 26 26 18 18 26 26 19 19 12 18 6 6 18 18 6 6 12 12 13 19 7 7 19 19 7 7 13 13 4 5 18 10 10 19 11 11 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 12 12 27 27 13 13 28 28 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 16 16 33 33 17 17 34 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 7 8 8 8 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 18 18 26 26 19 19 26 26 6 6 12 12 12 12 18 18 18 18 7 7 13 13 13 13 19 19 19 19 10 11 10 18 18 11 19 19 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 4 8 2 3 5 9 1 3 10 10 14 16 14 16 1 8 1 8 11 11 15 17 15 17 2 9 2 9 8 9 6 1 4 7 2 5 20 27 20 27 22 29 22 29 21 28 21 28 23 30 23 30 24 31 24 31 25 32 25 32 24 33 24 33 25 34 25 34 22 35 22 35 23 36 23 36 20 35 20 35 21 36 21 93.5609 -94.1962 165.5611 -14.8996 71.5188 -107.734 170.4741 -9.0678 178.9585 0.18 131.5922 -47.1743 -49.9668 131.2668 173.0024 -0.1534 -5.5826 -178.7385 -178.8115 -0.7294 -137.6906 41.1949 44.7662 -136.3482 -178.7867 0.552 -1.0184 178.3203 -0.1437 0.6503 0.0526 -173.3359 0.0646 -0.3235 179.2121 -0.1543 179.7807 -2.7604 -1.4903 175.9685 179.7757 -0.0141 1.027 -178.7628 -179.9122 0.9099 1.2351 -177.9429 -179.6125 0.6089 -0.7404 179.481 0.7977 179.8988 -176.6611 2.4399 -0.7641 179.7491 178.4175 -1.0692 0.134 179.9967 179.9207 -0.2166 -0.2302 -179.7064 179.5449 0.0687 0.3304 179.7511 -178.7635 0.6572 -0.1802 179.9215 179.303 -0.5954 -0.804 179.7755 179.3343 -0.0863 0.6857 -179.416 -179.8417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.3434999999998 AuxInfo=1/0/N:24,25,20,22,21,23,14,16,15,17,12,13,18,19,26,8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2,20.2,21.2,24.1/rA:36SSO1NNN2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;;;s6s8;s7s9;s4;s5;s12;s13;s12;s13;s1s4s8;s2s5s9;s14;s15;s16;s17;s20s22;s21s23;s1s2s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971028 0.000000 2.632342 2.640213 0.000000 2.734055 5.050333 4.452308 0.000000 4.377608 2.732764 3.967220 5.027459 0.000000 3.868403 5.942922 5.028253 1.344602 5.451991 0.000000 5.540698 3.868274 4.719713 5.916942 1.340306 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6.136605 4.241335 7.376141 4.658180 7.935897 2.185542 7.521370 1.094102 9.293010 3.456161 6.032255 3.019054 8.585110 2.178721 10.165370 3.926808 9.850833 3.443269 3.888938 6.563031 0.000000 4.951616 7.693346 6.060350 2.662616 9.244369 2.769437 10.086616 4.493387 9.124849 3.936465 10.004455 2.175602 9.369039 3.450423 9.643277 1.094047 9.550653 3.847367 8.629461 3.926967 10.057887 2.187505 9.979243 3.449030 10.220061 6.069779 4.348668 9.759241 0.000000 6.498862 5.084604 3.909267 7.098095 2.660278 7.569401 2.697098 6.717416 4.502612 7.335132 3.895897 7.584073 2.174137 6.915294 3.448929 8.956194 1.093554 6.566522 3.879229 7.820974 3.926012 9.659447 2.187123 9.158699 3.448843 4.758784 5.862039 4.350669 9.567481 0.000000 5.201976 5.980587 4.727491 4.637218 6.872145 5.728726 7.121964 6.567142 5.825271 6.752740 6.522934 3.424393 7.694891 2.169769 8.497940 3.927722 7.995816 5.307785 6.076591 1.094711 9.476098 3.443018 9.037467 2.180613 9.724201 4.959515 2.504856 8.552768 5.021568 7.618000 0.000000 6.217719 5.088199 5.527856 7.850197 4.639311 8.212536 5.764005 6.202009 6.562802 7.287364 6.776681 8.903719 3.425752 8.804289 2.170247 10.210840 3.927326 6.631722 5.285641 10.053513 1.094743 11.298640 3.441673 11.230199 2.179971 5.372778 7.911371 2.501841 10.459839 5.020728 10.205339 0.000000 6.462722 8.754258 7.293929 4.619367 10.256065 5.042438 10.860021 6.740605 9.639280 6.314050 10.500369 3.425896 10.684071 3.929554 11.156967 2.170169 10.902359 5.810019 9.489610 3.442753 11.794479 1.094747 11.564122 2.181249 11.989268 7.334710 5.021855 11.212913 2.516936 10.730277 4.349495 12.302150 0.000000 7.448253 6.575864 5.288750 7.787307 4.617576 7.864847 4.998644 6.808389 6.747505 7.279289 6.285612 8.626884 3.425037 8.326466 3.927619 9.941279 2.169105 7.153342 5.833666 9.442833 3.441415 10.881588 1.094661 10.662930 2.180490 6.058294 7.372995 5.021440 10.317341 2.516036 9.467359 4.348112 11.900209 0.000000 6.553633 8.050165 6.782013 5.343616 9.274577 6.168338 9.612329 7.542797 8.255889 7.413151 9.023809 3.904192 9.991564 3.441863 10.677970 3.441143 10.258687 6.357297 8.437653 2.178472 11.548897 2.179658 11.171986 1.094927 11.781418 6.900155 4.347572 10.703769 4.354862 9.921405 2.512041 12.191617 2.512999 11.545037 0.000000 7.316153 6.572837 5.959497 8.126670 5.344621 8.166288 6.165661 6.544309 7.545505 7.239565 7.411328 9.223461 3.905563 9.164380 3.441691 10.515461 3.441338 7.169889 6.361478 10.436401 2.178460 11.631794 2.179784 11.600283 1.094808 6.301675 8.265595 4.346119 10.727356 4.354690 10.607390 2.511369 12.625069 2.512845 12.575040 0.000000 0.2823988 0.1106172 0.0925783 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= 276 276 276 276 277 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 87310 LenC2= 13701 LenP2D= 41604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.60D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 283 283 283 283 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1884.71687984554 -1884.04773135588 0.669148489661 -1884.75430973777 -0.706578381889 -1885.10622919595 -0.351919458186 -1885.13526013727 -0.029030941315 -1885.16171971495 -0.026459577683 -1885.16588299970 -0.004163284744 -1885.16637233433 -0.000489334638 -1885.16645120509 -0.000078870752 -1885.16645819456 -0.000006989473 -1885.16635218130 0.000106013259 -1885.16635172630 0.000000455004 -1885.16635336822 -0.000001641927 -1885.16635388225 -0.000000514029 -1885.16635402819 -0.000000145941 -1885.16635403348 -0.000000005286 -1885.16635403384 -0.000000000360 -1885.16635403392 -0.000000000081 -1885.16635403397 -0.000000000052 -1885.16635403 19 1.880918250185e+03 -9.746065727914e+03 3.320814086147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979472632. IVT= 286798 IEndB= 286798 NGot= 2818572288 MDV= 1852198545 LenX= 1852198545 LenY= 1852110488 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.61358165e+00 -2.20595366e+00 -2.15713904e+00 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 16 16 8 7 7 7 7 7 7 7 7 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 -0.041158346 -0.006569012 -0.047266537 0.014766352 -0.025076754 -0.047150498 0.010766171 0.012610009 0.010669280 -0.002063878 -0.003022098 -0.027005912 -0.025581497 -0.016217023 0.000192816 -0.009651705 -0.000118209 0.037871931 0.018392093 -0.018256558 0.035154364 0.026572631 0.019541067 0.017607923 0.054050392 0.021481459 0.008423452 0.012940582 0.008532055 0.039716816 0.046680217 0.001623578 0.030000097 -0.013831840 -0.011092463 -0.011047899 -0.012673975 -0.003460113 -0.002273182 -0.010570860 0.009274768 -0.011570540 -0.006282322 -0.016618177 -0.019637557 -0.002267467 -0.011867514 0.014091212 -0.002112493 -0.000488346 0.020748358 -0.006720779 -0.000546454 -0.007877276 -0.044260136 0.021616043 -0.055032600 -0.003018227 -0.001039926 -0.006206629 -0.005260192 -0.002459617 -0.003275793 -0.002269892 -0.004045036 0.004022766 -0.002882762 -0.002594229 0.006115123 -0.009895708 -0.008229827 -0.008174236 -0.013755206 -0.005794683 -0.000245185 0.021664923 0.034276761 0.022275295 0.008569245 0.006569149 -0.000013120 0.005803320 0.005968643 -0.001609071 0.004346058 0.003262391 0.004325338 0.006293102 0.002629655 0.001517193 -0.000782192 0.002135415 -0.005240343 -0.001774265 -0.000429393 -0.005368890 -0.002524824 -0.003884219 0.003768813 -0.001079112 -0.001773852 0.005512938 -0.004785649 -0.003110368 -0.002911165 -0.005641758 -0.002827122 -0.000107283 0.055032600 0.017624195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1885.24885831417 -1885.24887255176 -0.000014237590 -1885.24887200069 0.000000551070 -1885.24887275194 -0.000000751257 -1885.24887278944 -0.000000037492 -1885.24887280593 -0.000000016498 -1885.24887280640 -0.000000000465 -1885.24887280651 -0.000000000114 -1885.24887280657 -0.000000000059 -1885.24887281 9 1.878358554914e+03 -9.319645156842e+03 3.109651190975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979472632. IVT= 286798 IEndB= 286798 NGot= 2818572288 MDV= 1852198545 LenX= 1852198545 LenY= 1852110488 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 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-0.000002348 0.000001547 0.000002348 -0.000000251 -0.000000954 -0.000000111 -0.000001846 0.000002326 0.000004752 -0.000001107 -0.000000982 -0.000005989 -0.000006610 0.000001514 0.000006234 0.000003329 372.3434999999998 AuxInfo=1/0/N:24,25,20,22,21,23,14,16,15,17,12,13,18,19,26,8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2,20.2,21.2,24.1/rA:36SSO1NNN2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;;;s6s8;s7s9;s4;s5;s12;s13;s12;s13;s1s4s8;s2s5s9;s14;s15;s16;s17;s20s22;s21s23;s1s2s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000122577 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H10N8OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.3434999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,14,16,15,17,12,13,18,19,26,8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2,20.2,21.2,24.1/rA:36SSO1NNN2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;;;s6s8;s7s9;s4;s5;s12;s13;s12;s13;s1s4s8;s2s5s9;s14;s15;s16;s17;s20s22;s21s23;s1s2s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7415.inp" -scrdir="/scratch/" chk=000122577-Freq.chk nprocshared=8 mem=21GB #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 000122577 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 32 32 16 14 14 14 14 14 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000048 0.107598 0.028653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.147597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2446.3865371813 296 688 296 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.3434999999998 AuxInfo=1/0/N:24,25,20,22,21,23,14,16,15,17,12,13,18,19,26,8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2,20.2,21.2,24.1/rA:36SSO1NNN2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;;;s6s8;s7s9;s4;s5;s12;s13;s12;s13;s1s4s8;s2s5s9;s14;s15;s16;s17;s20s22;s21s23;s1s2s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042517 0.000000 2.782048 2.781355 0.000000 2.853856 5.454176 3.594930 0.000000 5.235916 2.857227 3.220496 6.798336 0.000000 4.016832 6.596530 4.526119 1.411660 7.678756 0.000000 6.419773 4.020711 4.182258 7.755183 1.412262 8.633792 0.000000 2.795274 5.213846 3.727184 2.239121 6.496835 2.271267 7.686912 0.000000 5.341619 2.793108 3.814096 7.054468 2.239588 8.203826 2.271027 7.323131 0.000000 3.955170 6.445394 4.558666 2.206391 7.491523 1.353189 8.570899 1.405457 8.315929 0.000000 6.444847 3.957455 4.450184 7.873308 2.206797 8.904000 1.351928 8.101434 1.406687 8.999974 0.000000 3.441082 5.781075 4.013211 1.439532 7.149628 2.472645 7.936028 3.655009 6.992265 3.572414 7.833958 0.000000 5.360879 3.450165 3.393413 6.775395 1.439185 7.443644 2.471215 6.057851 3.655584 7.033529 3.571256 7.390719 0.000000 3.541725 5.173952 3.457928 2.471443 6.339256 3.624520 6.959724 4.441073 5.910443 4.597582 6.711976 1.413191 6.808783 0.000000 5.271234 3.445951 3.984871 7.016073 2.473108 7.647328 3.656163 5.915897 4.437234 7.035736 4.617600 7.802253 1.413717 7.402784 0.000000 4.567095 7.064920 5.426327 2.451872 8.546260 2.992121 9.302876 4.585565 8.267619 4.230033 9.133890 1.413827 8.803631 2.465906 9.188095 0.000000 6.104806 4.657920 3.792293 6.970984 2.451059 7.431664 2.951988 6.277167 4.592259 7.025347 4.207438 7.619035 1.413512 7.078148 2.464881 9.014016 0.000000 1.803529 4.483465 3.015607 1.384265 6.024356 2.260835 7.146332 1.358863 6.470554 2.207468 7.355737 2.577691 5.889582 3.219166 5.921141 3.676887 6.250793 0.000000 4.470657 1.803441 2.954458 6.337715 1.382953 7.407899 2.259001 6.267953 1.358500 7.341940 2.206786 6.535752 2.578189 5.660904 3.197546 7.883429 3.698404 5.568611 0.000000 4.711139 6.047042 4.607871 3.753677 7.163827 4.805141 7.590639 5.819655 6.356353 5.898947 7.130161 2.432408 7.824378 1.411376 8.515351 2.833074 8.105528 4.580351 6.390117 0.000000 5.927477 4.648620 4.787829 7.405236 3.755148 7.802393 4.827190 5.964596 5.817723 6.992910 5.913273 8.378665 2.433574 8.168578 1.411260 9.730313 2.832595 6.282041 4.567463 9.384195 0.000000 5.522442 7.720738 6.213449 3.740843 9.163374 4.348859 9.771024 5.930214 8.581270 5.617567 9.432864 2.433272 9.599967 2.834830 10.097122 1.410359 9.829425 4.912096 8.412478 2.449723 10.762720 0.000000 6.682194 5.603421 4.636587 7.372288 3.739869 7.602874 4.318990 6.330707 5.935626 6.993115 5.598824 8.218219 2.432918 7.885163 2.832959 9.576198 1.409870 6.600825 4.929345 9.023380 2.448390 10.522062 0.000000 5.582051 7.276080 5.877128 4.248698 8.553472 5.100237 9.004312 6.450607 7.726045 6.327958 8.528584 2.809268 9.169657 2.451372 9.800412 2.450336 9.430311 5.279372 7.755157 1.413916 10.610881 1.414928 10.279765 0.000000 6.599648 5.601220 5.074060 7.576007 4.249838 7.780167 5.097477 6.172360 6.453523 6.970365 6.326281 8.575453 2.810774 8.392194 2.451166 9.915717 2.450593 6.611228 5.283815 9.619900 1.413762 10.964797 1.414554 10.836268 0.000000 1.872371 1.877272 1.233111 3.676356 3.426233 4.777192 4.568580 3.631953 3.731109 4.722349 4.682118 4.120045 3.688500 3.668957 3.923033 5.477369 4.449744 2.804171 2.775494 4.794220 4.818185 6.280281 5.259208 5.995983 5.417837 0.000000 3.185484 4.325591 2.446754 2.707584 5.261817 3.880178 5.884708 4.249497 4.952544 4.613471 5.703085 2.182454 5.745675 1.093602 6.405322 3.454417 6.026102 3.066698 4.648785 2.180838 7.219842 3.927322 6.895033 3.444112 7.443218 2.808192 0.000000 5.082625 2.954912 4.262999 7.204714 2.713713 7.965148 3.945158 6.136605 4.241335 7.376140 4.658180 7.935897 2.185542 7.521370 1.094101 9.293010 3.456161 6.032254 3.019054 8.585110 2.178721 10.165370 3.926808 9.850833 3.443269 3.888938 6.563031 0.000000 4.951616 7.693345 6.060349 2.662616 9.244369 2.769436 10.086615 4.493387 9.124849 3.936465 10.004454 2.175602 9.369039 3.450423 9.643276 1.094047 9.550653 3.847368 8.629461 3.926966 10.057887 2.187504 9.979243 3.449030 10.220062 6.069779 4.348667 9.759241 0.000000 6.498862 5.084604 3.909267 7.098095 2.660277 7.569401 2.697098 6.717417 4.502612 7.335132 3.895897 7.584073 2.174137 6.915293 3.448930 8.956194 1.093554 6.566522 3.879229 7.820974 3.926012 9.659447 2.187123 9.158699 3.448844 4.758783 5.862039 4.350670 9.567481 0.000000 5.201976 5.980587 4.727491 4.637219 6.872145 5.728725 7.121964 6.567142 5.825271 6.752740 6.522935 3.424393 7.694891 2.169770 8.497940 3.927722 7.995815 5.307786 6.076591 1.094711 9.476098 3.443019 9.037467 2.180614 9.724202 4.959515 2.504856 8.552768 5.021568 7.618000 0.000000 6.217719 5.088199 5.527856 7.850197 4.639311 8.212536 5.764005 6.202009 6.562802 7.287365 6.776681 8.903720 3.425751 8.804289 2.170247 10.210840 3.927326 6.631721 5.285641 10.053513 1.094743 11.298640 3.441673 11.230200 2.179971 5.372778 7.911371 2.501840 10.459839 5.020729 10.205339 0.000000 6.462722 8.754258 7.293928 4.619367 10.256065 5.042438 10.860021 6.740605 9.639280 6.314050 10.500369 3.425896 10.684072 3.929554 11.156967 2.170169 10.902359 5.810020 9.489610 3.442754 11.794479 1.094747 11.564123 2.181249 11.989269 7.334710 5.021855 11.212913 2.516935 10.730277 4.349496 12.302150 0.000000 7.448254 6.575863 5.288750 7.787307 4.617575 7.864847 4.998643 6.808390 6.747505 7.279289 6.285612 8.626885 3.425036 8.326466 3.927619 9.941279 2.169105 7.153342 5.833666 9.442832 3.441415 10.881588 1.094661 10.662931 2.180490 6.058293 7.372995 5.021440 10.317341 2.516036 9.467359 4.348112 11.900209 0.000000 6.553632 8.050165 6.782013 5.343616 9.274577 6.168338 9.612329 7.542797 8.255888 7.413151 9.023809 3.904192 9.991564 3.441863 10.677969 3.441142 10.258686 6.357297 8.437653 2.178471 11.548897 2.179658 11.171985 1.094926 11.781418 6.900155 4.347571 10.703768 4.354861 9.921405 2.512041 12.191616 2.512999 11.545036 0.000000 7.316153 6.572836 5.959497 8.126670 5.344621 8.166288 6.165660 6.544310 7.545504 7.239565 7.411327 9.223461 3.905562 9.164379 3.441690 10.515461 3.441338 7.169889 6.361477 10.436401 2.178460 11.631794 2.179783 11.600283 1.094807 6.301675 8.265595 4.346119 10.727356 4.354690 10.607390 2.511369 12.625069 2.512845 12.575039 0.000000 C15H10N8OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.3434999999998 AuxInfo=1/0/N:24,25,20,22,21,23,14,16,15,17,12,13,18,19,26,8,9,10,11,6,7,4,5,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,19.2,20.2,21.2,24.1/rA:36SSO1NNN2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s5;;;s6s8;s7s9;s4;s5;s12;s13;s12;s13;s1s4s8;s2s5s9;s14;s15;s16;s17;s20s22;s21s23;s1s2s3;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2823988 0.1106172 0.0925783 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= 17020 NPrTT= 87310 LenC2= 13701 LenP2D= 41604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.60D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 283 283 283 283 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1884.83549704455 -1884.00274159976 0.832755444784 -1884.74265069633 -0.739909096561 -1885.17235032436 -0.429699628034 -1885.20504032280 -0.032689998439 -1885.24042055111 -0.035380228308 -1885.24785883621 -0.007438285105 -1885.24858964068 -0.000730804465 -1885.24871162980 -0.000121989123 -1885.24872067304 -0.000009043242 -1885.24872840601 -0.000007732964 -1885.24891114799 -0.000182741984 -1885.24890972036 0.000001427634 -1885.24891156902 -0.000001848668 -1885.24891166280 -0.000000093778 -1885.24891174647 -0.000000083672 -1885.24891175227 -0.000000005795 -1885.24891175271 -0.000000000437 -1885.24891175283 -0.000000000127 -1885.24891175274 0.000000000088 -1885.24891175 20 1.878358330559e+03 -9.319644427725e+03 3.109650648232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471928. IVT= 286094 IEndB= 286094 NGot= 2818572288 MDV= 1852199249 LenX= 1852199249 LenY= 1852111192 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979196918. 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 7.18D+02 8.60D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 3.39D+02 4.46D+00. 108 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 2.10D+00 1.82D-01. 108 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.99D-03 4.01D-03. 99 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.91D-06 1.12D-04. 33 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.16D-10 1.41D-06. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 6.00D-14 3.77D-08. 1 vectors produced by pass 7 Test12= 1.94D-14 1.00D-09 XBig12= 1.53D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 568 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.277 5.412 294.561 -0.753 5.005 185.213 475.594 -2.672 640.753 -4.149 10.391 438.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3069.500S 2017-08-27T14:05:27.000+02:00 -88.16915 -88.16844 -18.83845 -14.13515 -14.13478 -14.09785 -14.09708 -14.08320 -14.08285 -14.06202 -14.06171 -10.07760 -10.03435 -10.03413 -9.99010 -9.98892 -9.94316 -9.94287 -9.94260 -9.93907 -9.93845 -9.93790 -9.93749 -9.93668 -9.93525 -9.93486 -7.76991 -7.76917 -5.79344 -5.79280 -5.78794 -5.78717 -5.77900 -5.77816 -1.07099 -1.07070 -1.04050 -0.90895 -0.90843 -0.85497 -0.85405 -0.80881 -0.80696 -0.77816 -0.74934 -0.72119 -0.71821 -0.71139 -0.70954 -0.63585 -0.63557 -0.63261 -0.62201 -0.59153 -0.57904 -0.57600 -0.56302 -0.54192 -0.52374 -0.51301 -0.48323 -0.47295 -0.47033 -0.46931 -0.45783 -0.45267 -0.43110 -0.42965 -0.42671 -0.42185 -0.41981 -0.40905 -0.40565 -0.40456 -0.38801 -0.36628 -0.36487 -0.35193 -0.35017 -0.34197 -0.34032 -0.33436 -0.33272 -0.31528 -0.31457 -0.30872 -0.30318 -0.29677 -0.29234 -0.27687 -0.26946 -0.26623 -0.26467 -0.26081 -0.25812 -0.25536 -0.24897 -0.24687 -0.12434 -0.11490 -0.10498 -0.08657 -0.07047 -0.06903 -0.06745 -0.06689 -0.06374 -0.05787 -0.03183 -0.01597 0.03066 0.05643 0.05997 0.06346 0.06579 0.09646 0.09941 0.10566 0.10940 0.11112 0.11682 0.11843 0.12087 0.12306 0.12656 0.12907 0.13307 0.14066 0.14706 0.15609 0.15896 0.18127 0.18810 0.19313 0.19486 0.19929 0.20967 0.21600 0.23528 0.23840 0.24379 0.25438 0.25797 0.26130 0.26388 0.26789 0.27457 0.27824 0.28240 0.29718 0.30733 0.31413 0.31610 0.31983 0.32333 0.32871 0.32926 0.33616 0.34529 0.34753 0.35177 0.35856 0.35948 0.36372 0.36588 0.36963 0.37081 0.37546 0.37910 0.38536 0.38897 0.39174 0.40221 0.40617 0.41194 0.41517 0.41872 0.42601 0.42995 0.43855 0.44457 0.45135 0.45748 0.45912 0.46108 0.46311 0.46565 0.47178 0.47639 0.48317 0.51442 0.52159 0.52360 0.53430 0.53906 0.54192 0.54615 0.55455 0.56750 0.57748 0.58974 0.59260 0.59518 0.59766 0.60331 0.60662 0.61313 0.61659 0.62388 0.62807 0.64190 0.65138 0.65831 0.66546 0.67404 0.68012 0.68931 0.69165 0.72080 0.74297 0.78282 0.79119 0.79911 0.81110 0.82909 0.83908 0.84744 0.85579 0.88338 0.88717 0.88911 0.89644 0.90146 0.91439 0.93289 0.94019 0.96114 0.97722 0.99875 1.01812 1.02580 1.03340 1.05064 1.09844 1.10204 1.15182 1.16075 1.16668 1.17321 1.21869 1.24967 1.30109 1.30549 1.31561 1.34221 1.34892 1.37012 1.38033 1.41000 1.46225 1.47947 1.62350 5.06254 5.06407 5.07897 5.09855 5.11569 5.17594 7.36832 7.43251 22.24856 22.25459 22.31974 22.40755 22.42820 22.50229 22.50442 22.52626 22.52974 22.59864 22.60005 22.64204 22.64261 22.73922 22.74298 31.29122 31.29209 31.42240 31.42762 31.43308 31.44228 31.45728 31.45858 41.46059 191.62094 191.69418 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O N N N N N N N N 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 0.375785 0.366044 -0.102491 -0.259984 -0.245359 -0.018524 -0.018810 -0.032343 -0.041481 -0.082396 -0.083402 0.481707 0.479308 -0.355176 -0.341027 -0.356214 -0.351563 -0.211708 -0.224813 -0.205658 -0.194952 -0.200558 -0.198578 -0.228779 -0.229574 -0.243416 0.281535 0.257422 0.267075 0.269660 0.245051 0.239469 0.240770 0.241000 0.241077 0.240905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O N N N N N N N N C C C C C C C C C C C C C C C 0.375785 0.366044 -0.102491 -0.259984 -0.245359 -0.018524 -0.018810 -0.032343 -0.041481 -0.082396 -0.083402 0.481707 0.479308 -0.073641 -0.083605 -0.089139 -0.081904 -0.211708 -0.224813 0.039393 0.044517 0.040212 0.042423 0.012298 0.011331 -0.243416 0.00000 -6.24130956e-01 1.61456809e-01 5.53690556e-01 2.83277342e+02 5.41219725e+00 2.94561479e+02 -7.52510941e-01 5.00518008e+00 1.85212845e+02 -6.3343 -0.0019 -0.0014 0.0008 3.3432 5.1873 11.8999 14.4682 21.5838 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 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|A|A|A|A|A|A|A|A|A 10.8107 13.6487 21.5257 27.2470 36.0411 47.5420 75.3288 85.9410 90.2263 102.1654 114.0814 123.2083 170.0987 213.5671 223.6215 227.3239 250.5273 313.8838 324.6262 352.7682 361.0678 397.9526 405.3024 406.4542 424.2745 440.6807 468.6706 480.4283 514.3003 528.6001 540.2750 552.2323 610.0875 610.8669 667.9907 670.6834 681.2108 683.9247 684.4858 692.0589 693.9918 696.5020 753.2669 768.5012 769.5609 841.5094 846.8459 894.1572 894.7300 918.0276 918.6893 936.2046 938.2512 978.6064 980.4411 989.0381 989.2986 989.6855 990.6423 996.8891 997.1973 1002.6295 1003.7635 1032.6769 1033.9951 1084.0334 1086.0754 1105.7129 1109.6695 1177.3434 1178.1868 1179.1469 1182.3181 1189.8962 1191.1270 1284.6264 1289.5292 1324.2937 1326.2369 1365.1633 1366.1768 1386.7713 1388.2039 1447.1123 1448.9724 1483.8859 1484.5797 1598.4848 1600.0411 1606.7768 1607.4944 1642.7625 3141.5620 3141.9422 3151.6461 3152.5720 3163.0844 3164.4739 3173.3986 3174.3141 3181.5684 3182.8461 7.2906 7.1352 6.9659 4.7555 4.4437 9.0587 14.4958 8.2527 9.2664 9.6643 7.0924 7.3709 9.8672 7.2151 9.0295 10.0833 10.4151 6.9371 7.0191 7.6279 8.1565 15.4001 2.8440 2.8631 9.8971 8.5391 8.3368 9.2505 12.1019 6.0111 4.9444 7.8244 6.5689 6.5750 9.7937 10.5962 7.9754 6.9555 7.5782 2.1590 3.4270 3.8340 11.2631 1.6968 1.6561 1.2510 1.2451 13.8160 13.7755 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