Gaussian 09 GINC-KIMIK2022 CBGUSER 000295583 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.28249999999986 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,8,6,7,5,12,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:35SS1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s3;s4;s5;s5;s1s2s4;s8;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21472.inp" -scrdir="/scratch/" chk=000295583.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295583 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 32 32 14 14 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 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 0 0 2 2 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 7 11 11 5 6 7 6 8 11 9 10 18 19 20 21 22 12 23 24 25 26 27 28 29 30 13 14 15 31 16 32 17 33 17 34 35 1.8453 1.7814 1.643 1.5074 1.5022 1.4639 1.4931 1.4934 1.3536 1.5341 1.5333 1.1256 1.124 1.1213 1.1094 1.1163 1.5093 1.1229 1.1134 1.0964 1.094 1.0987 1.0964 1.0958 1.0965 1.4027 1.4018 1.397 1.0919 1.3982 1.0875 1.3991 1.0893 1.3982 1.0887 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 5 5 6 6 6 8 3 3 3 9 9 10 3 3 3 4 4 19 1 1 1 3 3 21 4 4 4 12 12 23 5 5 5 25 25 26 5 5 5 28 28 29 1 1 2 8 8 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 6 7 7 8 11 11 9 10 18 10 18 18 4 19 20 19 20 20 3 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 4 4 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 97.2642 112.3929 113.8007 114.4849 115.8323 122.4928 121.6562 109.008 114.6512 105.2526 110.9819 107.9573 108.6463 115.9448 111.2503 105.1721 106.9555 108.5628 108.7693 112.4034 107.4298 107.9917 113.1077 108.0997 107.5942 110.8464 109.9771 108.7735 109.9269 111.9331 105.2294 110.5487 112.8701 111.0923 107.0629 107.2576 107.7557 112.0107 111.0725 112.4237 107.2254 106.7581 107.0374 119.8928 114.2701 125.8266 119.8386 120.2155 119.9428 119.9024 119.9868 120.1107 119.8823 120.4756 119.6417 120.181 119.8089 120.0099 120.1815 119.8466 119.9719 119.9097 120.0266 120.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 3 3 3 10 10 10 18 18 18 3 3 3 9 9 9 18 18 18 4 4 23 23 24 24 8 8 14 14 8 8 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 21 22 2 4 9 10 18 9 10 18 4 19 20 4 19 20 1 21 22 1 21 22 3 19 20 3 19 20 12 23 24 12 23 24 1 2 1 2 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 -61.3341 173.6116 57.822 -141.4662 39.6387 62.493 -62.5918 178.0829 -165.3123 69.6028 -49.7224 158.3465 35.8544 -81.7365 26.4922 -96.0 146.4092 -100.7328 21.1479 140.1743 30.4432 152.324 -88.6496 125.0493 -110.22 6.9882 -53.3993 71.3314 -171.4604 -74.9925 163.2404 48.4832 103.4702 -18.2969 -133.054 10.4568 -168.3618 -167.9027 13.2787 163.4568 -76.6616 44.4991 -69.3442 50.5374 171.6981 49.6196 169.5011 -69.3381 -59.8746 -179.7467 60.3407 176.0832 56.2111 -63.7015 57.5347 -62.3373 177.75 -72.1022 108.5399 49.6944 -129.6635 166.2581 -13.0997 -179.4243 0.4602 -0.0647 179.8199 179.2804 -0.4694 -0.0768 -179.8266 0.1176 -179.9927 -179.7668 0.1229 0.1661 -179.8775 179.918 -0.1256 -0.0288 179.9273 -179.9183 0.0378 -0.1135 179.9304 179.9301 -0.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 10731 NPrTT= 52412 LenC2= 9745 LenP2D= 30834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00229 0.00316 0.00364 0.00573 0.00687 0.01090 0.01323 0.01490 0.01727 0.01969 0.02046 0.02091 0.02099 0.02106 0.02110 0.02112 0.02114 0.02118 0.03776 0.04222 0.04824 0.04990 0.05160 0.05377 0.05482 0.05616 0.05637 0.05735 0.05924 0.06313 0.06525 0.06740 0.09726 0.10172 0.10622 0.11207 0.12228 0.13286 0.14252 0.15773 0.15951 0.16000 0.16000 0.16001 0.16004 0.16008 0.16012 0.16045 0.16081 0.16142 0.17200 0.18478 0.18883 0.19644 0.21049 0.21998 0.22021 0.22424 0.22682 0.23049 0.23524 0.24823 0.25085 0.28882 0.29304 0.30992 0.31141 0.31295 0.31377 0.31445 0.31694 0.31872 0.32061 0.32225 0.32576 0.33058 0.33260 0.33867 0.34059 0.34105 0.34265 0.34289 0.34581 0.34703 0.34913 0.34984 0.35039 0.35103 0.35412 0.35875 0.40252 0.41697 0.41707 0.45429 0.45788 0.45956 0.47370 0.53742 RFO step: Lambda=-8.27893873D-08. 1 2 0.00086248 0.00000047 0.00000055 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.77030 3.47034 3.22076 2.83604 2.81583 2.70475 2.80048 2.81705 2.62826 2.91741 2.93775 2.09377 2.10493 2.08140 2.07912 2.07783 2.87518 2.09044 2.09457 2.08713 2.08951 2.08594 2.08625 2.08901 2.08796 2.68086 2.67687 2.66581 2.07218 2.67312 2.07404 2.67549 2.07075 2.67026 2.07073 2.07058 1.61280 2.00492 2.04440 1.96673 2.02674 2.11600 2.10441 1.92070 2.00730 1.82481 1.94623 1.87431 1.88145 1.98635 1.90756 1.91319 1.87474 1.87684 1.90336 1.97429 1.85697 1.75610 1.96264 1.96272 1.93857 1.96473 1.84408 1.91058 1.94893 1.92906 1.86188 1.91724 1.95075 1.93028 1.87172 1.89600 1.89612 1.94935 1.90822 1.95777 1.88955 1.88069 1.87559 2.10329 1.98685 2.19265 2.10324 2.10411 2.07529 2.10452 2.08294 2.09570 2.10593 2.08704 2.09019 2.09760 2.09220 2.09338 2.09504 2.09268 2.09547 2.08799 2.09745 2.09775 -1.11764 3.00221 0.97974 -2.60266 0.51051 1.03275 -1.18274 3.04080 -2.88260 1.18510 -0.87455 2.85170 0.75606 -1.32913 0.44979 -1.64585 2.55215 -1.73143 0.37282 2.57682 0.65258 2.75684 -1.32235 2.23877 -1.93036 0.11611 -1.18653 0.92753 2.97400 -1.08162 3.07014 1.07117 2.34166 0.21023 -1.78874 0.45847 -2.71325 -2.97934 0.13213 2.97254 -1.23519 0.87982 -1.06142 1.01402 3.12904 0.99611 3.07155 -1.09661 -0.92755 -3.01843 1.18599 -3.12999 1.06232 -1.01645 1.09997 -0.99091 -3.06968 -0.94574 2.23175 1.12528 -1.98042 -3.08819 0.08930 -3.10439 0.02998 0.00189 3.13627 3.10145 -0.03184 -0.00482 -3.13811 0.00078 3.13757 -3.13354 0.00325 0.00509 -3.13786 3.13835 -0.00459 -0.00056 3.13962 -3.13735 0.00283 -0.00234 3.14066 3.14060 0.00042 0.00000 0.00006 -0.00007 0.00003 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00008 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 -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 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -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 0.00034 0.00021 -0.00027 -0.00009 0.00000 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0.00102 0.00034 0.00037 0.00037 0.00012 0.00014 0.00015 0.00067 0.00074 0.00056 0.00091 0.00099 0.00080 -0.00046 -0.00069 -0.00070 -0.00066 -0.00089 -0.00090 -0.00079 -0.00087 -0.00076 -0.00009 -0.00017 -0.00006 0.00045 0.00050 0.00072 -0.00031 -0.00026 -0.00004 -0.00104 -0.00078 -0.00022 0.00004 -0.00003 -0.00009 -0.00011 0.00003 -0.00003 -0.00005 -0.00014 -0.00020 -0.00021 0.00159 0.00159 0.00170 0.00146 0.00146 0.00157 0.00164 0.00164 0.00175 -0.00073 -0.00071 -0.00074 -0.00071 -0.00102 -0.00099 0.00000 0.00008 -0.00003 0.00005 -0.00002 0.00005 0.00000 0.00008 0.00004 0.00002 -0.00004 -0.00006 0.00001 0.00001 -0.00007 -0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 3.77016 3.47083 3.22043 2.83604 2.81576 2.70487 2.80043 2.81702 2.62814 2.91735 2.93788 2.09372 2.10490 2.08133 2.07914 2.07782 2.87518 2.09043 2.09460 2.08715 2.08954 2.08596 2.08628 2.08903 2.08802 2.68085 2.67692 2.66584 2.07217 2.67313 2.07405 2.67549 2.07076 2.67029 2.07074 2.07059 1.61271 2.00492 2.04428 1.96668 2.02701 2.11615 2.10418 1.92086 2.00733 1.82486 1.94609 1.87425 1.88141 1.98632 1.90752 1.91323 1.87472 1.87675 1.90351 1.97424 1.85684 1.75625 1.96261 1.96286 1.93850 1.96496 1.84402 1.91064 1.94880 1.92910 1.86169 1.91726 1.95071 1.93035 1.87169 1.89601 1.89609 1.94938 1.90825 1.95769 1.88951 1.88081 1.87553 2.10350 1.98657 2.19273 2.10332 2.10403 2.07528 2.10453 2.08300 2.09564 2.10593 2.08704 2.09018 2.09760 2.09220 2.09338 2.09503 2.09267 2.09549 2.08799 2.09743 2.09776 -1.11789 3.00213 0.97972 -2.60188 0.51154 1.03309 -1.18237 3.04117 -2.88248 1.18524 -0.87441 2.85236 0.75680 -1.32857 0.45070 -1.64487 2.55295 -1.73189 0.37213 2.57612 0.65192 2.75595 -1.32325 2.23798 -1.93123 0.11535 -1.18661 0.92736 2.97394 -1.08117 3.07064 1.07189 2.34135 0.20997 -1.78878 0.45743 -2.71403 -2.97956 0.13216 2.97251 -1.23529 0.87972 -1.06139 1.01399 3.12899 0.99597 3.07136 -1.09683 -0.92596 -3.01684 1.18769 -3.12852 1.06378 -1.01487 1.10161 -0.98927 -3.06792 -0.94647 2.23104 1.12454 -1.98113 -3.08921 0.08831 -3.10439 0.03006 0.00186 3.13632 3.10142 -0.03178 -0.00482 -3.13803 0.00082 3.13759 -3.13358 0.00319 0.00510 -3.13784 3.13829 -0.00465 -0.00059 3.13960 -3.13736 0.00283 -0.00234 3.14065 3.14060 0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.005313 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.544500e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 7 11 11 5 6 7 6 8 11 9 10 18 19 20 21 22 12 23 24 25 26 27 28 29 30 13 14 15 31 16 32 17 33 17 34 35 1.9952 1.8364 1.7044 1.5008 1.4901 1.4313 1.482 1.4907 1.3908 1.5438 1.5546 1.108 1.1139 1.1014 1.1002 1.0995 1.5215 1.1062 1.1084 1.1045 1.1057 1.1038 1.104 1.1055 1.1049 1.4187 1.4165 1.4107 1.0965 1.4146 1.0975 1.4158 1.0958 1.413 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 5 5 6 6 6 8 3 3 3 9 9 10 3 3 3 4 4 19 1 1 1 3 3 21 4 4 4 12 12 23 5 5 5 25 25 26 5 5 5 28 28 29 1 1 2 8 8 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 6 7 7 8 11 11 9 10 18 10 18 18 4 19 20 19 20 20 3 21 22 21 22 22 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 4 4 13 14 14 15 31 31 16 32 32 17 33 33 17 34 34 16 35 35 92.4066 114.8735 117.1354 112.6853 116.1238 121.2378 120.5738 110.0481 115.01 104.5541 111.5107 107.3902 107.7992 113.8092 109.295 109.6177 107.415 107.5351 109.0546 113.1188 106.3965 100.6172 112.4512 112.4556 111.072 112.5707 105.658 109.468 111.6653 110.5268 106.6779 109.8497 111.77 110.5967 107.2419 108.633 108.6399 111.6894 109.333 112.1721 108.263 107.7557 107.4635 120.5097 113.8384 125.6295 120.5068 120.5564 118.9055 120.58 119.3439 120.0748 120.6606 119.5784 119.7593 120.1834 119.8741 119.9419 120.0369 119.9018 120.0613 119.633 120.175 120.192 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 7 7 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 3 3 3 10 10 10 18 18 18 3 3 3 9 9 9 18 18 18 4 4 23 23 24 24 8 8 14 14 8 8 13 13 12 12 31 31 12 12 32 32 13 13 33 33 14 14 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 21 22 2 4 9 10 18 9 10 18 4 19 20 4 19 20 1 21 22 1 21 22 3 19 20 3 19 20 12 23 24 12 23 24 1 2 1 2 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 13 14 15 31 15 31 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 -64.036 172.014 56.1351 -149.1213 29.2503 59.1724 -67.766 174.2248 -165.1606 67.901 -50.1082 163.3902 43.3188 -76.1533 25.771 -94.3004 146.2275 -99.2039 21.3611 147.641 37.3901 157.9551 -75.765 128.2722 -110.6016 6.6525 -67.9829 53.1433 170.3974 -61.9722 175.9058 61.3735 134.1674 12.0454 -102.487 26.2681 -155.458 -170.7036 7.5703 170.3142 -70.7714 50.4101 -60.8151 58.0993 179.2808 57.0728 175.9871 -62.8314 -53.1448 -172.9434 67.9521 -179.335 60.8665 -58.238 63.0235 -56.775 -175.8795 -54.1867 127.8697 64.4738 -113.4698 -176.9401 5.1163 -177.8687 1.7176 0.1085 179.6948 177.6998 -1.8241 -0.2764 -179.8002 0.0446 179.7695 -179.5387 0.1862 0.2914 -179.786 179.8144 -0.263 -0.0322 179.8869 -179.757 0.1621 -0.1343 179.9466 179.9432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.28249999999986 AuxInfo=1/0/N:9,10,17,15,16,13,14,8,6,7,5,12,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:35SS1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s3;s4;s5;s5;s1s2s4;s8;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964859 0.000000 2.758132 4.715064 0.000000 2.643463 2.671150 2.539413 0.000000 3.659564 5.995979 1.507359 3.830744 0.000000 2.922473 4.045375 1.502181 1.493136 2.500779 0.000000 1.845317 4.181897 1.463897 2.829356 2.489199 2.494462 0.000000 4.065030 3.114181 3.682742 1.493352 4.968445 2.530366 4.126112 0.000000 4.985358 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8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|34 H 1S|2S|35 H 1S|2S 0.74106 1.22731 0.97819 1.00691 1.08498 0.82812 1.79853 1.79894 1.79904 0.21062 0.21036 0.21071 0.70374 0.71249 0.70887 0.54502 0.53051 0.58034 0.74101 1.22740 0.97705 1.00917 1.06022 0.88218 1.80047 1.79461 1.80277 0.21140 0.21242 0.21104 0.71451 0.64026 0.74353 0.68298 0.42475 0.79752 1.15944 0.83082 0.83478 0.72940 1.07040 1.01547 0.91556 0.23461 0.18037 0.06675 1.15922 0.83105 0.82532 0.65232 0.98735 0.96937 1.11327 0.12932 -0.04171 0.31210 1.17443 0.81413 0.73658 0.53485 0.79948 0.84329 0.92292 0.02881 0.02250 0.15844 1.17438 0.81419 0.73366 0.66851 0.90285 0.84514 0.84176 0.13301 0.11142 0.09270 1.17436 0.81419 0.72325 0.80503 0.97166 0.78431 0.87475 0.33023 0.10843 0.16237 1.17429 0.81412 0.72550 0.75051 0.78576 0.97418 0.88640 0.07820 0.28058 0.16309 1.17422 0.81429 0.72610 0.69422 0.93122 0.88233 0.91210 0.24375 0.15123 0.19777 1.17420 0.81434 0.72555 0.67612 0.88886 0.92403 0.91684 0.15987 0.19831 0.21205 1.17444 0.81409 0.77475 0.64560 0.85657 0.91497 0.81690 0.25008 0.14802 0.26084 1.17437 0.81398 0.75926 0.34374 0.82753 0.90634 0.86825 0.04788 -0.20275 -0.09464 1.17436 0.81401 0.75330 0.55026 0.82656 0.93478 0.86784 0.14462 0.21768 0.09535 1.17436 0.81404 0.75325 0.53533 0.83824 0.90799 0.88430 0.20057 0.10403 0.22563 1.17439 0.81411 0.75660 0.51205 0.82934 0.90900 0.88260 0.15671 0.01339 0.18032 1.17439 0.81412 0.75634 0.50865 0.82678 0.92648 0.86834 0.13476 0.16768 0.05189 1.17439 0.81415 0.75612 0.52182 0.83646 0.90902 0.87458 0.20080 0.03749 0.11648 0.51185 0.27242 0.50732 0.25715 0.51033 0.23655 0.50758 0.22492 0.50548 0.17815 0.49451 0.23211 0.51152 0.25694 0.51312 0.26304 0.51699 0.26365 0.51065 0.24527 0.51387 0.24523 0.51234 0.26624 0.51515 0.27285 0.51474 0.22050 0.52094 0.24382 0.51889 0.24782 0.51959 0.25058 0.51916 0.24692 0.8803 5.8832 0.0393 5.9488 -109.4746 -133.2564 -110.3528 4.6159 -1.3067 -3.8648 8.2200 -15.5618 7.3418 4.6159 -1.3067 -3.8648 -67.9037 193.7004 23.5799 -50.1461 64.0762 36.7259 -28.9805 39.4068 9.6125 2.3761 -3975.4093 -2759.9858 -676.7063 125.1844 -108.3901 129.1386 -85.2233 -41.3589 -76.2743 -1040.0768 -734.3278 -554.9461 -2.7646 -18.4319 38.9772 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 0 248.28249999999986 AuxInfo=1/0/N:9,10,17,15,16,13,14,8,6,7,5,12,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:35SS1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s3;s4;s5;s5;s1s2s4;s8;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074949 0.000000 2.876057 4.845642 0.000000 2.715025 2.756982 2.489856 0.000000 3.786797 6.119160 1.500769 3.824423 0.000000 3.004805 4.080984 1.490075 1.481951 2.520683 0.000000 1.995155 4.348904 1.431289 2.707168 2.502062 2.431865 0.000000 4.133222 3.148496 3.662934 1.490717 4.964642 2.522670 4.031208 0.000000 5.114063 7.022005 2.494841 4.442636 1.543825 2.996625 3.807173 5.234062 0.000000 3.704650 6.244368 2.577168 4.389943 1.554588 3.182119 3.187115 5.675203 2.561288 0.000000 1.836426 1.704355 3.150196 1.390813 4.420028 2.503656 2.767818 2.503151 5.362698 4.653215 0.000000 5.046921 4.444946 3.846604 2.505639 5.109112 3.070039 4.347847 1.521480 5.135684 6.162732 3.673200 0.000000 5.074310 4.793904 3.885334 3.055706 5.215374 3.624439 4.074779 2.553215 5.425178 6.426539 3.984120 1.418652 0.000000 6.287278 5.656928 4.722132 3.655383 5.745440 3.877850 5.492547 2.552032 5.386251 6.841332 4.922364 1.416538 2.441695 0.000000 6.315847 6.181862 4.779444 4.400545 5.928902 4.729488 5.048755 3.851706 5.926342 7.301316 5.367861 2.457409 1.410684 2.821148 0.000000 7.331640 6.876906 5.487120 4.841216 6.405740 4.931722 6.255102 3.854779 5.895700 7.674578 6.101710 2.459917 2.823739 1.414552 2.445312 0.000000 7.346658 7.102957 5.513804 5.145255 6.490175 5.293035 6.067229 4.365197 6.150331 7.885385 6.290110 2.844237 2.450075 2.449222 1.415808 1.413040 0.000000 4.191044 6.744161 2.077408 4.560211 1.107973 3.413350 2.633442 5.711335 2.152551 2.167346 5.053750 5.695412 5.540217 6.377453 6.096536 6.871887 6.744054 0.000000 3.013241 4.204978 2.134931 2.103567 2.659563 1.113880 2.977604 3.167237 3.154438 2.748905 2.731632 3.993253 4.688329 4.688167 5.822257 5.827298 6.320843 3.691199 0.000000 4.093949 4.801319 2.129677 2.095925 2.908568 1.101431 3.303814 2.490739 2.801592 3.781324 3.377364 2.653325 3.420526 3.097651 4.343405 4.098940 4.632585 3.799926 1.804146 0.000000 2.535827 5.246574 2.112309 3.800218 2.592153 3.376628 1.100221 5.127980 4.030956 3.142212 3.740871 5.361743 4.956967 6.462687 5.774279 7.114778 6.813850 2.305081 3.783752 4.200922 0.000000 2.449084 4.116618 2.111829 2.666607 3.396961 2.849712 1.099539 3.743125 4.509008 4.258089 2.738528 3.878101 3.330412 5.131654 4.288382 5.804865 5.454029 3.446079 3.628225 3.573488 1.813662 0.000000 4.302022 2.528834 4.458598 2.082328 5.838565 3.419745 4.524855 1.106215 6.257904 6.459803 2.511422 2.186630 2.913865 3.250604 4.227672 4.469675 4.865258 6.529098 3.973051 3.562328 5.608237 4.086324 0.000000 4.719330 3.624344 4.177021 2.133575 5.277319 2.800627 4.766064 1.108397 5.342544 5.838166 3.107969 2.173960 3.467529 2.638471 4.630992 4.050872 4.867257 6.159508 3.147635 2.562093 5.850826 4.662085 1.776521 0.000000 5.918674 8.023053 3.446058 5.508907 2.182011 4.049925 4.632335 6.331096 1.104461 2.810730 6.353997 6.219145 6.470936 6.395946 6.877813 6.812073 7.043514 2.462825 4.064907 3.881734 4.647243 5.403373 7.354542 6.398146 0.000000 5.236658 6.797961 2.860327 4.239894 2.207315 2.787388 4.252920 4.890164 1.105722 2.819025 5.231180 4.944652 5.518250 5.058387 6.127936 5.721972 6.224272 3.091935 2.721535 2.416365 4.674631 4.943616 5.945954 4.778456 1.779443 0.000000 5.528450 7.217705 2.680388 4.520723 2.191076 3.219003 3.969337 5.100421 1.103831 3.522633 5.586597 4.685638 4.839353 4.823566 5.123451 5.113246 5.257613 2.512044 3.698116 2.791142 4.248644 4.432804 6.138029 5.302905 1.793689 1.794791 0.000000 3.068615 5.880658 2.823701 4.442068 2.214527 3.519163 2.906079 5.859823 3.529324 1.103999 4.377895 6.473018 6.621518 7.332964 7.582219 8.216673 8.330911 2.545453 3.102421 4.343957 2.694161 4.002166 6.494679 6.137263 3.826515 3.837152 4.378250 0.000000 4.731188 7.340964 3.504571 5.465769 2.185556 4.191084 4.126006 6.706780 2.806354 1.105459 5.757507 7.104162 7.342767 7.680909 8.109389 8.422328 8.622208 2.469673 3.754618 4.650266 3.883427 5.189356 7.530375 6.825504 2.602985 3.162578 3.817545 1.790464 0.000000 3.829498 5.969993 2.939972 4.187944 2.221263 2.997666 3.695370 5.377065 2.828844 1.104900 4.482485 6.036401 6.535240 6.629199 7.504270 7.591634 7.990667 3.106500 2.231346 3.537623 3.913941 4.712721 6.168135 5.346424 3.172718 2.636533 3.842896 1.784264 1.782115 0.000000 4.381363 4.221241 3.689027 2.858094 5.117844 3.622198 3.492149 2.751584 5.633219 6.231824 3.446866 2.177075 1.096548 3.434449 2.177804 3.920268 3.443920 5.352464 4.654066 3.747823 4.336655 2.576770 2.882113 3.822347 6.670735 5.824341 5.169712 6.246491 7.189762 6.424597 0.000000 6.613826 5.823294 5.141372 3.918749 6.044487 4.065107 6.028044 2.755085 5.566748 6.974532 5.175122 2.178534 3.437312 1.097535 3.918675 2.178704 3.441824 6.811606 4.657054 3.212744 7.028632 5.810700 3.469077 2.375178 6.540807 5.028251 5.143108 7.529987 7.793847 6.595684 4.341975 0.000000 6.655331 6.699044 5.229122 5.096051 6.346814 5.431385 5.286993 4.726736 6.465631 7.754292 5.903952 3.447957 2.175025 3.916937 1.095796 3.438862 2.180365 6.333077 6.543025 5.172765 5.861058 4.425081 4.997560 5.598881 7.355659 6.819558 5.632192 7.951027 8.525857 8.087547 2.506011 5.014462 0.000000 8.300144 7.809159 6.342042 5.760293 7.119725 5.739166 7.221869 4.729305 6.412217 8.366992 7.055910 3.449860 3.919516 2.178794 3.440104 1.095785 2.179148 7.611528 6.547675 4.801929 8.063704 6.838251 5.357502 4.730107 7.242636 6.157137 5.612563 8.998652 9.045491 8.227540 5.016040 2.505592 4.346803 0.000000 8.322887 8.160099 6.382592 6.210628 7.254119 6.285027 6.930311 5.460830 6.824262 8.708190 7.343376 3.939940 3.443010 3.443305 2.182793 2.180482 1.095704 7.405108 7.316213 5.598332 7.586811 6.303009 5.938068 5.942661 7.626209 6.969991 5.845044 9.182996 9.374081 8.873696 4.349243 4.347791 2.513494 2.512977 0.000000 0.4508032 0.2962273 0.2079568 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= 214 215 215 216 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 52412 LenC2= 9695 LenP2D= 30652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.03D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1410.51225257133 -1410.58234431491 -0.070091743582 -1410.73711671288 -0.154772397965 -1410.74141811561 -0.004301402736 -1410.77096182979 -0.029543714172 -1410.77559275009 -0.004630920300 -1410.77587208829 -0.000279338200 -1410.77589407156 -0.000021983273 -1410.77589795408 -0.000003882521 -1410.77600682199 -0.000108867911 -1410.77600727869 -0.000000456695 -1410.77600716956 0.000000109124 -1410.77600751608 -0.000000346515 -1410.77600754873 -0.000000032654 -1410.77600755110 -0.000000002371 -1410.77600755115 -0.000000000049 -1410.77600755119 -0.000000000043 -1410.77600755123 -0.000000000035 -1410.77600755 18 1.406124229678e+03 -6.288761402926e+03 1.987542991479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.46354138e-01 2.31463671e+00 1.54471596e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 7 7 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 1 1 0.028420271 -0.028097342 0.009326023 -0.021495891 -0.040965566 -0.008271017 0.008743958 0.000675289 0.002713046 -0.006054660 0.029021567 -0.003296161 -0.006589195 0.005341704 0.007084498 -0.005426699 0.009545622 -0.002603566 -0.018748745 0.021266897 0.009825366 -0.003328782 -0.007455534 -0.012966372 -0.001502950 0.006457655 0.004128837 0.006673151 -0.005351216 0.001091157 0.007685641 0.011439995 -0.001268331 0.006019178 -0.002158441 -0.011193477 0.000974954 -0.008220696 0.004290490 0.000523661 0.002330441 -0.001806547 -0.003070968 -0.005595839 0.008194208 -0.002710555 0.010740180 -0.001758927 -0.006683169 0.005908799 0.005640277 -0.003221590 -0.002112759 -0.010187791 -0.004907755 0.000197719 0.005056322 0.003843518 -0.012707229 -0.001224417 -0.001635100 0.001978080 -0.005756548 0.007045128 -0.004893098 -0.003223062 0.010924259 0.006218173 0.007050184 0.001200728 0.000756608 0.005612265 0.005187119 0.003013276 0.000571018 0.000501210 -0.002595386 -0.007688126 -0.003468664 0.000053494 0.002671575 0.000902220 -0.004556715 0.003236184 0.003931616 0.005476888 0.000752057 -0.000558977 -0.000228091 -0.005292237 0.000957550 -0.002827249 -0.000392761 0.002658832 0.002007271 -0.005754585 -0.002047731 -0.001998118 0.003436929 -0.001411708 0.004771840 -0.000804933 -0.003329853 0.002561783 0.002808422 0.040965566 0.008863396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.79391422168 -1410.79395545232 -0.000041230642 -1410.79395453929 0.000000913034 -1410.79395567524 -0.000001135952 -1410.79395574942 -0.000000074173 -1410.79395576508 -0.000000015661 -1410.79395576528 -0.000000000204 -1410.79395576531 -0.000000000034 -1410.79395576532 -0.000000000003 -1410.79395577 9 1.405447455504e+03 -6.237627556311e+03 1.962319160966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.087478 -88.033464 -14.056455 -14.019593 -9.993304 -9.978352 -9.961589 -9.951211 -9.944464 -9.925307 -9.915498 -9.915190 -9.914370 -9.914075 -9.912548 -9.898485 -9.894710 -7.688290 -7.635383 -5.710827 -5.706622 -5.698612 -5.658824 -5.652120 -5.646066 -0.910324 -0.855816 -0.786266 -0.737653 -0.719867 -0.704921 -0.682692 -0.656848 -0.652213 -0.630030 -0.615659 -0.581247 -0.555352 -0.543217 -0.533778 -0.487838 -0.478122 -0.462817 -0.453584 -0.433428 -0.421441 -0.419192 -0.406974 -0.402536 -0.387229 -0.382707 -0.376081 -0.370459 -0.368216 -0.360633 -0.348147 -0.341148 -0.332425 -0.326211 -0.314914 -0.312237 -0.311306 -0.307834 -0.306188 -0.289247 -0.234994 -0.234492 -0.217084 -0.196474 -0.184032 -0.170562 -0.064663 -0.049854 -0.045004 -0.017099 0.015293 0.058235 0.070716 0.073771 0.080200 0.084096 0.092167 0.096925 0.097503 0.106551 0.117462 0.120782 0.124109 0.127331 0.132692 0.138514 0.142697 0.149508 0.156858 0.159871 0.164496 0.176755 0.182003 0.186712 0.187362 0.200385 0.204358 0.212366 0.213176 0.220150 0.233697 0.246680 0.254108 0.262625 0.267114 0.271897 0.287561 0.293135 0.298774 0.305956 0.318001 0.320060 0.324366 0.331648 0.337743 0.341818 0.351188 0.352840 0.357339 0.363985 0.367602 0.373412 0.386682 0.394431 0.399856 0.404381 0.410884 0.419633 0.424253 0.428429 0.429659 0.449507 0.459016 0.472983 0.483412 0.497115 0.507307 0.526474 0.532773 0.542562 0.581079 0.590004 0.604581 0.611724 0.617074 0.627459 0.633558 0.651972 0.673007 0.684108 0.698303 0.705305 0.739940 0.759302 0.772673 0.782886 0.811401 0.819776 0.853632 0.867948 0.887590 0.901888 0.911850 0.923402 0.945152 0.952023 0.977411 0.985717 0.999389 1.022547 1.033458 1.047069 1.060408 1.077643 1.098063 1.110565 1.122299 1.139515 1.151011 1.158014 1.172704 1.198121 1.209923 1.258572 1.264175 1.280818 1.331563 1.348950 1.367044 1.413369 1.493983 1.566413 5.142021 5.143858 5.155243 5.185624 5.207565 5.231644 7.397617 7.487226 22.306180 22.423184 22.472133 22.522780 22.542766 22.546762 22.562539 22.616005 22.620165 22.632202 22.652272 22.679148 22.770903 31.479888 31.514420 191.631871 191.743172 121.095972 121.096077 22.047029 22.047829 15.958601 15.958530 15.957865 15.960782 15.956681 15.955261 15.955283 15.955667 15.955967 15.956158 15.954590 15.956455 15.956742 18.392982 18.391345 17.454440 17.460556 17.471772 17.450330 17.462887 17.469786 1.770534 1.849860 1.500347 1.756022 1.515320 1.622912 1.604650 1.643434 2.039073 1.385490 1.798460 1.854081 1.434514 1.533267 1.455204 1.406947 1.177329 1.185616 1.186535 1.390927 1.295642 1.316492 1.317469 1.322155 1.211270 1.191302 1.188650 1.130454 1.312452 1.479761 1.076952 1.370258 1.311051 1.206248 1.280293 1.676075 1.343321 1.382821 1.502734 1.592682 1.133962 1.276800 1.772860 1.860553 1.851473 1.929888 1.870862 1.426036 1.457068 2.061571 2.327120 1.593106 1.365879 1.663039 1.383713 1.255825 1.484328 1.238380 1.576975 1.359108 1.164353 1.278894 1.248908 1.238343 1.287684 1.144944 1.400745 1.281020 1.249788 1.266994 1.190742 1.315314 1.386021 1.591883 1.279166 1.337019 1.271009 1.322317 1.390127 1.485859 1.177382 1.350900 1.347116 1.595152 1.256241 1.350640 1.651233 1.556265 1.370522 1.877474 1.465165 1.806603 1.684823 1.889181 1.984095 1.820769 1.919672 1.856370 1.833494 1.864157 1.711067 1.742919 1.833395 1.842684 1.833176 1.988069 2.170150 2.090660 2.261673 2.062471 2.217746 1.962261 2.159386 2.072021 2.153183 1.922024 1.859153 2.313189 2.252996 2.759787 2.371934 2.382892 2.267206 2.858456 2.924190 2.214869 2.326419 2.067433 2.350311 2.556029 2.443067 2.535972 2.532009 2.371198 2.524525 2.338538 2.742550 2.563892 2.941131 2.989017 2.830826 2.937489 2.942648 2.961381 3.132701 2.860578 2.941931 3.044454 2.822945 2.879132 2.828306 2.889074 2.802850 2.804960 2.751186 2.726289 2.621211 2.740797 2.637742 2.678548 2.671622 2.753740 2.699732 2.675937 2.909954 2.783825 2.954688 2.879587 3.203017 3.513460 2.974128 3.919653 13.871366 13.871524 13.847473 13.871446 13.910150 13.862319 29.711784 29.780310 57.407590 57.391571 57.403891 57.410000 57.401321 57.405422 57.399135 57.400803 57.398576 57.375990 57.386653 57.396944 57.381853 80.071121 80.073095 495.137796 495.273013 1.405447455504D+03 PT3877.300S 2018-04-18T08:53:05.000+02:00 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 S S N N 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 H H 0.324259 0.066704 -0.037595 0.062402 -0.035431 -0.317615 -0.748563 -0.632625 -0.727237 -0.690168 -0.656246 0.556065 -0.378763 -0.437736 -0.228524 -0.229441 -0.241305 0.215730 0.235525 0.253120 0.267501 0.316375 0.273378 0.231545 0.223844 0.219366 0.244078 0.240900 0.221424 0.212009 0.264753 0.235237 0.233286 0.229826 0.233923 0.00000 -9.97835 -9.96159 -9.95121 -9.94446 -9.92531 -9.91550 -9.91519 -9.91437 -9.91408 -9.91255 -9.89848 -9.89471 -7.68829 -7.63538 -5.71083 -5.70662 -5.69861 -5.65882 -5.65212 -5.64607 -0.91032 -0.85582 -0.78627 -0.73765 -0.71987 -0.70492 -0.68269 -0.65685 -0.65221 -0.63003 -0.61566 -0.58125 -0.55535 -0.54322 -0.53378 -0.48784 -0.47812 -0.46282 -0.45358 -0.43343 -0.42144 -0.41919 -0.40697 -0.40254 -0.38723 -0.38271 -0.37608 -0.37046 -0.36822 -0.36063 -0.34815 -0.34115 -0.33243 -0.32621 -0.31491 -0.31224 -0.31131 -0.30783 -0.30619 -0.28925 -0.23499 -0.23449 -0.21708 -0.19647 -0.18403 -0.17056 -0.06466 -0.04985 -0.04500 -0.01710 0.01529 0.05823 0.07072 0.07377 0.08020 0.08410 0.09217 0.09692 0.09750 0.10655 0.11746 0.12078 0.12411 0.12733 0.13269 0.13851 0.14270 0.14951 0.15686 0.15987 0.16450 0.17676 0.18200 0.18671 0.18736 0.20039 0.20436 0.21237 0.21318 0.22015 0.23370 0.24668 0.25411 0.26263 0.26711 0.27190 0.28756 0.29314 0.29877 0.30596 0.31800 0.32006 0.32437 0.33165 0.33774 0.34182 0.35119 0.35284 0.35734 0.36398 0.36760 0.37341 0.38668 0.39443 0.39986 0.40438 0.41088 0.41963 0.42425 0.42843 0.42966 0.44951 0.45902 0.47298 0.48341 0.49711 0.50731 0.52647 0.53277 0.54256 0.58108 0.59000 0.60458 0.61172 0.61707 0.62746 0.63356 0.65197 0.67301 0.68411 0.69830 0.70531 0.73994 0.75930 0.77267 0.78289 0.81140 0.81978 0.85363 0.86795 0.88759 0.90189 0.91185 0.92340 0.94515 0.95202 0.97741 0.98572 0.99939 1.02255 1.03346 1.04707 1.06041 1.07764 1.09806 1.11057 1.12230 1.13951 1.15101 1.15801 1.17270 1.19812 1.20992 1.25857 1.26417 1.28082 1.33156 1.34895 1.36704 1.41337 1.49398 1.56641 5.14202 5.14386 5.15524 5.18562 5.20757 5.23164 7.39762 7.48723 22.30618 22.42318 22.47213 22.52278 22.54277 22.54676 22.56254 22.61600 22.62016 22.63220 22.65227 22.67915 22.77090 31.47989 31.51442 191.63187 191.74317 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 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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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|34 H 1S|2S|35 H 1S|2S 0.74111 1.22724 0.97917 1.00677 1.08585 0.86261 1.79648 1.80070 1.79653 0.21143 0.21065 0.21166 0.67022 0.72651 0.66820 0.54208 0.65964 0.56994 0.74104 1.22735 0.97764 1.00900 1.06679 0.89049 1.80174 1.79492 1.79917 0.21127 0.21227 0.21188 0.72918 0.64475 0.69305 0.75152 0.49789 0.71918 1.15934 0.83093 0.83163 0.70248 1.08334 0.97918 0.96834 0.23730 0.09673 0.11123 1.15924 0.83106 0.82369 0.67231 0.96788 0.94289 1.14684 0.11309 -0.02056 0.37378 1.17443 0.81415 0.73652 0.53925 0.80780 0.82788 0.93023 0.03764 0.01827 0.15747 1.17434 0.81419 0.73640 0.65931 0.91662 0.84945 0.84316 0.13584 0.10874 0.08436 1.17445 0.81416 0.72961 0.78926 0.95217 0.77489 0.86210 0.28811 0.12649 0.18359 1.17429 0.81411 0.72943 0.71366 0.77530 0.97553 0.89987 0.07332 0.21480 0.18062 1.17424 0.81432 0.72473 0.70238 0.92550 0.87177 0.91425 0.22643 0.14252 0.21103 1.17424 0.81436 0.72466 0.68555 0.87427 0.92453 0.91087 0.15422 0.21244 0.20495 1.17463 0.81407 0.76967 0.66705 0.82401 0.87898 0.79249 0.24670 0.14791 0.24349 1.17440 0.81399 0.75675 0.38494 0.82219 0.85713 0.90478 0.07376 -0.06218 -0.22842 1.17439 0.81401 0.75306 0.55417 0.82492 0.87820 0.90878 0.17167 0.19820 0.06832 1.17440 0.81406 0.75168 0.55539 0.82642 0.86024 0.92429 0.18658 0.13368 0.21937 1.17442 0.81414 0.75620 0.52359 0.81590 0.85796 0.92996 0.13534 0.05817 0.16028 1.17442 0.81416 0.75596 0.52074 0.82040 0.87377 0.90854 0.17513 0.17786 -0.00269 1.17442 0.81417 0.75565 0.53692 0.82609 0.86650 0.90860 0.20034 0.12336 0.03529 0.51834 0.26281 0.51099 0.24322 0.51686 0.22622 0.51190 0.23387 0.51160 0.17714 0.50013 0.23255 0.51298 0.25285 0.50940 0.27149 0.51243 0.26934 0.50865 0.24946 0.51032 0.24849 0.50899 0.27457 0.51092 0.27828 0.51483 0.25296 0.51602 0.25024 0.51590 0.25536 0.51588 0.25612 0.51563 0.25388 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 S S N N 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 H H 0.233216 0.020845 -0.000492 -0.010214 -0.043629 -0.322402 -0.694813 -0.550914 -0.707170 -0.680092 -0.558986 0.502664 -0.345730 -0.446099 -0.225968 -0.218274 -0.241344 0.218856 0.245791 0.256919 0.254234 0.311260 0.267322 0.234175 0.219107 0.218233 0.241892 0.241190 0.216442 0.210800 0.232217 0.233733 0.228740 0.228007 0.230485 0.00000 1.29891467e-01 2.54817432e+00 5.20551069e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3302 6.4768 1.3231 6.6188 -111.1590 -136.2885 -110.8699 5.1260 2.3109 -8.1602 8.2801 -16.8493 8.5692 5.1260 2.3109 -8.1602 -95.1467 214.5458 74.3050 -66.5171 83.6598 43.6183 -43.8010 52.7548 43.1321 -2.1240 -4008.2024 -3087.4091 -830.9212 311.5554 -61.1049 398.0151 -328.7895 -61.5883 -288.6835 -1080.5179 -754.9538 -637.4003 -77.2241 0.5777 99.7080 0 -1410.7939558 4.931E-9 2.461E-5 6.1560722,-12.5270731,6.3710009,3.8110222,1.7180836,-6.066926 C01 [X(C13H18N2S2)] 0.1298915 2.5481743 0.5205511 @ 0.000059594 0.000032556 0.000032912 0.000005246 0.000066053 0.000028576 -0.000030724 -0.000017722 -0.000016490 0.000053716 0.000059271 -0.000013410 -0.000024107 0.000026489 0.000022357 -0.000005739 0.000011793 -0.000002031 -0.000042350 -0.000011004 0.000012087 0.000045999 -0.000000841 0.000051941 0.000020613 -0.000019100 0.000018818 0.000009984 -0.000016560 0.000009236 -0.000111638 -0.000096897 -0.000041049 0.000002314 -0.000045002 0.000002957 -0.000003602 -0.000003130 -0.000028682 0.000001192 0.000019186 -0.000013902 -0.000009981 0.000013213 0.000003587 -0.000000017 0.000004879 -0.000024461 0.000001608 -0.000004926 -0.000000115 -0.000000507 0.000011090 -0.000014062 0.000008560 -0.000008298 0.000022949 0.000002434 -0.000033801 0.000006585 0.000009425 -0.000002048 0.000006238 0.000009347 0.000007071 0.000013770 -0.000000176 0.000002337 -0.000002975 -0.000013349 -0.000024923 -0.000024577 0.000004685 0.000004889 0.000000181 0.000005264 -0.000008467 -0.000014520 -0.000008128 0.000005703 -0.000002540 0.000005458 -0.000004987 0.000012587 0.000010316 0.000004819 0.000009347 0.000001134 0.000006013 -0.000012453 -0.000004363 0.000009555 0.000004506 0.000005969 -0.000004646 -0.000013489 -0.000005886 0.000006611 -0.000004286 0.000003589 0.000002145 -0.000018710 -0.000005879 0.000008680 -0.000010884 248.28249999999986 AuxInfo=1/0/N:9,10,17,15,16,13,14,8,6,7,5,12,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:35SS1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s3;s4;s5;s5;s1s2s4;s8;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000295583 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.28249999999986 0 1 AuxInfo=1/0/N:9,10,17,15,16,13,14,8,6,7,5,12,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:35SS1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s3;s4;s5;s5;s1s2s4;s8;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22237.inp" -scrdir="/scratch/" chk=000295583-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 000295583 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 32 32 14 14 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 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 0 0 2 2 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 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 (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| 0.000287 0.000073 0.097408 0.029193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.0669703823 222 504 222 71 71 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 35 35 35 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 0 248.28249999999986 AuxInfo=1/0/N:9,10,17,15,16,13,14,8,6,7,5,12,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:35SS1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s3;s4;s5;s5;s1s2s4;s8;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074948 0.000000 2.876057 4.845642 0.000000 2.715025 2.756981 2.489856 0.000000 3.786797 6.119160 1.500769 3.824423 0.000000 3.004805 4.080984 1.490075 1.481951 2.520683 0.000000 1.995155 4.348904 1.431290 2.707168 2.502062 2.431866 0.000000 4.133222 3.148497 3.662933 1.490716 4.964641 2.522669 4.031208 0.000000 5.114063 7.022005 2.494841 4.442637 1.543825 2.996625 3.807174 5.234062 0.000000 3.704650 6.244368 2.577168 4.389943 1.554589 3.182119 3.187116 5.675202 2.561287 0.000000 1.836426 1.704355 3.150195 1.390812 4.420028 2.503656 2.767818 2.503150 5.362698 4.653216 0.000000 5.046921 4.444947 3.846604 2.505640 5.109112 3.070039 4.347848 1.521480 5.135684 6.162732 3.673200 0.000000 5.074310 4.793904 3.885333 3.055706 5.215374 3.624439 4.074780 2.553215 5.425178 6.426539 3.984120 1.418651 0.000000 6.287279 5.656928 4.722132 3.655383 5.745440 3.877850 5.492547 2.552032 5.386251 6.841333 4.922364 1.416538 2.441695 0.000000 6.315847 6.181862 4.779444 4.400545 5.928902 4.729487 5.048755 3.851706 5.926342 7.301316 5.367860 2.457408 1.410684 2.821148 0.000000 7.331640 6.876906 5.487120 4.841216 6.405740 4.931722 6.255103 3.854779 5.895701 7.674579 6.101709 2.459916 2.823738 1.414553 2.445312 0.000000 7.346658 7.102958 5.513804 5.145256 6.490175 5.293035 6.067230 4.365197 6.150332 7.885386 6.290110 2.844237 2.450075 2.449222 1.415808 1.413040 0.000000 4.191045 6.744161 2.077408 4.560211 1.107974 3.413350 2.633442 5.711334 2.152551 2.167347 5.053750 5.695412 5.540217 6.377453 6.096535 6.871887 6.744054 0.000000 3.013241 4.204978 2.134931 2.103567 2.659563 1.113880 2.977604 3.167237 3.154438 2.748905 2.731632 3.993253 4.688329 4.688167 5.822256 5.827298 6.320843 3.691200 0.000000 4.093949 4.801319 2.129676 2.095925 2.908567 1.101430 3.303814 2.490738 2.801592 3.781324 3.377363 2.653326 3.420526 3.097651 4.343405 4.098941 4.632586 3.799926 1.804145 0.000000 2.535827 5.246574 2.112309 3.800218 2.592154 3.376628 1.100220 5.127979 4.030957 3.142213 3.740870 5.361743 4.956967 6.462687 5.774278 7.114778 6.813850 2.305081 3.783752 4.200921 0.000000 2.449084 4.116618 2.111829 2.666607 3.396961 2.849712 1.099539 3.743125 4.509008 4.258089 2.738528 3.878100 3.330411 5.131654 4.288382 5.804865 5.454029 3.446080 3.628225 3.573488 1.813662 0.000000 4.302021 2.528835 4.458597 2.082328 5.838564 3.419744 4.524854 1.106215 6.257903 6.459803 2.511422 2.186629 2.913864 3.250603 4.227671 4.469675 4.865258 6.529097 3.973051 3.562327 5.608236 4.086323 0.000000 4.719330 3.624345 4.177021 2.133575 5.277318 2.800627 4.766064 1.108396 5.342544 5.838166 3.107969 2.173960 3.467529 2.638471 4.630992 4.050872 4.867257 6.159508 3.147635 2.562092 5.850826 4.662085 1.776522 0.000000 5.918674 8.023053 3.446058 5.508908 2.182011 4.049926 4.632335 6.331096 1.104462 2.810730 6.353997 6.219145 6.470936 6.395947 6.877813 6.812073 7.043515 2.462825 4.064908 3.881734 4.647243 5.403372 7.354542 6.398146 0.000000 5.236658 6.797961 2.860327 4.239894 2.207315 2.787387 4.252920 4.890164 1.105722 2.819025 5.231179 4.944652 5.518250 5.058387 6.127935 5.721972 6.224273 3.091934 2.721535 2.416365 4.674631 4.943616 5.945953 4.778456 1.779443 0.000000 5.528450 7.217705 2.680388 4.520723 2.191076 3.219003 3.969337 5.100420 1.103831 3.522633 5.586597 4.685637 4.839353 4.823566 5.123450 5.113246 5.257613 2.512044 3.698116 2.791142 4.248645 4.432804 6.138029 5.302905 1.793689 1.794791 0.000000 3.068616 5.880658 2.823701 4.442068 2.214527 3.519163 2.906079 5.859823 3.529324 1.103999 4.377896 6.473018 6.621517 7.332964 7.582218 8.216673 8.330911 2.545453 3.102421 4.343957 2.694161 4.002166 6.494679 6.137263 3.826515 3.837152 4.378250 0.000000 4.731188 7.340964 3.504571 5.465769 2.185556 4.191084 4.126006 6.706780 2.806354 1.105459 5.757507 7.104162 7.342767 7.680910 8.109388 8.422328 8.622208 2.469673 3.754619 4.650266 3.883428 5.189356 7.530374 6.825504 2.602985 3.162578 3.817545 1.790465 0.000000 3.829499 5.969993 2.939972 4.187945 2.221263 2.997667 3.695370 5.377065 2.828844 1.104899 4.482485 6.036402 6.535240 6.629200 7.504270 7.591635 7.990667 3.106500 2.231346 3.537623 3.913942 4.712721 6.168135 5.346424 3.172718 2.636533 3.842896 1.784264 1.782114 0.000000 4.381363 4.221241 3.689027 2.858095 5.117844 3.622199 3.492149 2.751584 5.633220 6.231824 3.446866 2.177074 1.096548 3.434449 2.177803 3.920268 3.443920 5.352464 4.654066 3.747824 4.336655 2.576770 2.882112 3.822348 6.670735 5.824342 5.169712 6.246491 7.189763 6.424598 0.000000 6.613826 5.823295 5.141372 3.918750 6.044486 4.065107 6.028044 2.755085 5.566747 6.974532 5.175122 2.178534 3.437312 1.097535 3.918674 2.178704 3.441825 6.811606 4.657054 3.212744 7.028631 5.810699 3.469077 2.375178 6.540807 5.028251 5.143107 7.529987 7.793847 6.595684 4.341976 0.000000 6.655331 6.699045 5.229122 5.096052 6.346814 5.431385 5.286994 4.726736 6.465631 7.754292 5.903951 3.447957 2.175025 3.916937 1.095797 3.438862 2.180366 6.333077 6.543026 5.172766 5.861058 4.425080 4.997559 5.598881 7.355659 6.819559 5.632192 7.951026 8.525857 8.087548 2.506011 5.014462 0.000000 8.300145 7.809160 6.342042 5.760294 7.119725 5.739166 7.221870 4.729305 6.412217 8.366992 7.055910 3.449860 3.919516 2.178795 3.440103 1.095786 2.179148 7.611528 6.547675 4.801929 8.063704 6.838251 5.357502 4.730107 7.242637 6.157137 5.612563 8.998652 9.045491 8.227541 5.016040 2.505592 4.346804 0.000000 8.322887 8.160100 6.382592 6.210629 7.254118 6.285027 6.930312 5.460830 6.824262 8.708190 7.343376 3.939939 3.443010 3.443306 2.182793 2.180481 1.095704 7.405108 7.316213 5.598332 7.586811 6.303009 5.938068 5.942661 7.626209 6.969991 5.845043 9.182995 9.374081 8.873696 4.349243 4.347791 2.513494 2.512976 0.000000 C13H18N2S2 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 0 248.28249999999986 AuxInfo=1/0/N:9,10,17,15,16,13,14,8,6,7,5,12,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,16.1/rA:35SS1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s1s3;s4;s5;s5;s1s2s4;s8;s12;s12;s13;s14;s15s16;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4508032 0.2962272 0.2079568 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= 10731 NPrTT= 52412 LenC2= 9695 LenP2D= 30652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.03D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1410.53799477484 -1410.57558350927 -0.037588734433 -1410.71709707394 -0.141513564662 -1410.03250861560 0.684588458340 -1410.72279371609 -0.690285100494 -1410.78862590751 -0.065832191421 -1410.79324184249 -0.004615934976 -1410.79348360298 -0.000241760496 -1410.79353811341 -0.000054510426 -1410.79354102616 -0.000002912755 -1410.79388537929 -0.000344353130 -1410.79388598700 -0.000000607711 -1410.79388583219 0.000000154811 -1410.79388609641 -0.000000264216 -1410.79388611233 -0.000000015920 -1410.79388611488 -0.000000002554 -1410.79388611531 -0.000000000426 -1410.79388611534 -0.000000000033 -1410.79388611533 0.000000000015 -1410.79388612 19 1.405447827831e+03 -6.237628247783e+03 1.962319563454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922911. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.41D+02 1.04D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.98D+02 3.70D+00. 105 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.24D+00 1.02D-01. 105 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 6.74D-04 2.80D-03. 68 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 7.85D-08 3.86D-05. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 5.57D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.55D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.992 -25.259 207.288 8.677 8.251 151.353 353.153 -74.158 420.296 29.098 29.140 304.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2802.900S 2018-04-18T09:04:57.000+02:00 -88.08747 -88.03347 -14.05644 -14.01958 -9.99331 -9.97834 -9.96158 -9.95120 -9.94446 -9.92531 -9.91549 -9.91518 -9.91436 -9.91407 -9.91255 -9.89848 -9.89470 -7.68828 -7.63539 -5.71082 -5.70661 -5.69861 -5.65883 -5.65213 -5.64607 -0.91032 -0.85581 -0.78626 -0.73765 -0.71986 -0.70492 -0.68269 -0.65684 -0.65221 -0.63003 -0.61566 -0.58124 -0.55535 -0.54321 -0.53378 -0.48783 -0.47812 -0.46281 -0.45358 -0.43342 -0.42144 -0.41919 -0.40697 -0.40253 -0.38723 -0.38271 -0.37608 -0.37046 -0.36821 -0.36063 -0.34815 -0.34115 -0.33242 -0.32621 -0.31491 -0.31224 -0.31131 -0.30783 -0.30619 -0.28925 -0.23499 -0.23449 -0.21708 -0.19647 -0.18403 -0.17056 -0.06466 -0.04985 -0.04500 -0.01709 0.01529 0.05824 0.07072 0.07377 0.08022 0.08409 0.09218 0.09692 0.09750 0.10655 0.11746 0.12078 0.12411 0.12733 0.13270 0.13852 0.14269 0.14951 0.15686 0.15988 0.16450 0.17676 0.18201 0.18671 0.18737 0.20039 0.20436 0.21236 0.21318 0.22015 0.23371 0.24669 0.25411 0.26263 0.26712 0.27193 0.28756 0.29318 0.29879 0.30595 0.31800 0.32006 0.32439 0.33166 0.33775 0.34183 0.35119 0.35285 0.35735 0.36400 0.36755 0.37341 0.38667 0.39445 0.39986 0.40438 0.41089 0.41965 0.42427 0.42844 0.42965 0.44952 0.45901 0.47297 0.48342 0.49712 0.50731 0.52648 0.53278 0.54255 0.58106 0.59001 0.60459 0.61173 0.61709 0.62746 0.63357 0.65197 0.67301 0.68410 0.69835 0.70530 0.73996 0.75933 0.77271 0.78287 0.81139 0.81981 0.85364 0.86793 0.88760 0.90189 0.91185 0.92341 0.94514 0.95203 0.97742 0.98571 0.99939 1.02256 1.03348 1.04707 1.06042 1.07763 1.09807 1.11059 1.12230 1.13952 1.15101 1.15802 1.17272 1.19811 1.20992 1.25857 1.26419 1.28082 1.33155 1.34895 1.36703 1.41337 1.49400 1.56643 5.14204 5.14385 5.15524 5.18562 5.20755 5.23168 7.39762 7.48724 22.30619 22.42318 22.47214 22.52279 22.54278 22.54677 22.56255 22.61601 22.62017 22.63221 22.65228 22.67916 22.77091 31.47990 31.51443 191.63187 191.74318 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 S S N N 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 H H 0.233238 0.021052 -0.000436 -0.010092 -0.043652 -0.322263 -0.694690 -0.551021 -0.707197 -0.680137 -0.559361 0.502665 -0.345941 -0.446003 -0.225844 -0.218280 -0.241371 0.218895 0.245761 0.256862 0.254203 0.311219 0.267367 0.234156 0.219098 0.218215 0.241885 0.241197 0.216433 0.210808 0.232318 0.233713 0.228690 0.228010 0.230501 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 S S N N C C C C C C C C C C C C C 0.233238 0.021052 -0.000436 -0.010092 0.175244 0.180361 -0.129268 -0.049499 -0.027999 -0.011699 -0.559361 0.502665 -0.113623 -0.212290 0.002846 0.009731 -0.010869 0.00000 -7.92428671e-01 2.47542181e+00 -1.58322310e-01 2.05991894e+02 -2.52586653e+01 2.07287703e+02 8.67696880e+00 8.25107772e+00 1.51353270e+02 -10.7331 -8.3295 -0.0015 0.0016 0.0020 4.0383 9.3206 23.9092 46.2713 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 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 -3.7233 23.6621 46.1786 49.3448 71.7367 110.2902 132.6065 172.2557 204.5774 209.2877 240.6736 247.0906 256.7477 286.7403 304.5705 312.5792 342.9250 357.4264 375.3706 403.3701 448.7351 481.9443 508.6806 525.9444 534.7446 562.4063 587.9866 617.4094 649.2738 704.4424 746.7920 755.0234 812.8520 855.0362 871.7019 881.3040 903.9794 914.3018 918.2145 938.5375 952.6115 973.0965 978.9158 990.4939 997.9331 1008.9341 1026.5914 1048.1841 1086.1936 1115.4954 1125.5306 1158.2222 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