Gaussian 09 GINC-KIMIK2034 CBGUSER 000127083 EM64L-G09RevD.01 6-Jul-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 344.32679999999976 0 1 AuxInfo=1/0/N:24,23,22,19,20,16,17,18,13,14,15,9,11,12,21,10,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,21.1/rA:36SSOO1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;;;s5;s1s5s7;s6s7;s2s8s9;s1s9;s11;s8;s14;s14;s2s15;s16;s17;s3s4s15;s19s20;s3;s23;s13;s16;s17;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27672.inp" -scrdir="/scratch/" chk=000127083.chk nprocshared=4 mem=7GB #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 000127083 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 5 5 6 7 7 8 8 9 9 11 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 23 23 23 24 24 24 10 13 12 18 21 23 21 6 9 10 11 10 11 12 15 12 13 14 25 16 17 18 21 19 26 20 27 28 22 29 22 30 31 24 32 33 34 35 36 1.7297 1.7697 1.7242 1.715 1.3806 1.4321 1.2432 1.3491 1.3898 1.368 1.341 1.3016 1.3711 1.3246 1.3814 1.4253 1.3496 1.4363 1.082 1.3948 1.3947 1.379 1.4357 1.395 1.0871 1.3949 1.0871 1.0811 1.3948 1.0861 1.3949 1.0861 1.0861 1.5139 1.0954 1.0955 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 21 6 6 9 5 10 12 5 5 12 1 1 5 6 6 7 2 2 8 1 1 9 11 11 16 8 8 18 14 14 19 14 14 20 2 2 15 16 16 22 17 17 22 3 3 4 19 19 20 3 3 3 24 24 32 23 23 23 34 34 35 1 2 3 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 18 23 9 10 10 11 11 15 12 13 13 5 7 7 7 14 14 8 9 9 9 25 25 16 17 17 18 21 21 19 26 26 20 27 27 15 28 28 22 29 29 22 30 30 4 15 15 20 31 31 24 32 33 32 33 33 34 35 36 35 36 36 88.7097 89.69 117.0808 136.4299 108.9552 114.611 101.3265 100.6071 109.4554 125.3936 111.1524 123.4534 112.0535 135.3804 112.5656 116.5446 122.2386 121.2167 115.3418 118.4339 126.2243 113.4733 120.7244 125.8019 119.997 119.9991 120.0038 115.9148 120.2734 123.8119 120.0029 122.0974 117.8997 120.0001 121.7866 118.2133 109.598 121.2577 129.1442 119.9896 120.0254 119.985 119.9966 120.032 119.9714 121.7196 114.1628 124.1175 120.0069 119.9953 119.9978 109.0067 109.3733 109.3731 109.8181 109.8145 109.4396 110.9538 110.6011 110.5983 108.8522 108.8563 106.8656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 18 18 12 12 23 23 21 21 21 9 10 6 6 10 10 6 6 9 9 5 5 11 11 10 10 15 15 12 12 5 5 13 13 5 5 12 12 6 6 7 7 11 11 17 17 11 11 16 16 8 8 21 21 8 8 18 18 14 14 26 26 14 14 27 27 16 16 29 29 17 17 30 30 3 3 3 32 32 32 33 33 33 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 10 10 13 13 12 12 18 18 21 21 23 23 23 6 6 9 9 9 9 10 10 10 10 11 11 10 10 11 11 12 12 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 5 7 9 25 8 9 15 28 4 15 24 32 33 11 11 12 13 12 13 1 7 1 7 7 14 1 5 6 14 2 9 18 21 2 8 2 8 1 25 1 25 16 17 16 17 19 26 19 26 20 27 20 27 2 28 2 28 3 4 3 4 22 29 22 29 22 30 22 30 20 31 20 31 19 31 19 31 34 35 36 34 35 36 34 35 36 0.0534 -179.6664 -0.0425 -179.8316 -0.0019 -179.996 0.0028 -179.9929 0.0075 179.9873 179.9994 -59.9192 59.9225 -179.5294 -0.319 -1.0728 179.2004 179.7485 0.0218 -179.456 0.3308 -0.0546 179.7322 0.2368 -179.9137 179.5508 -0.1679 -0.0498 -179.901 0.0004 179.994 0.0019 -179.9871 -29.7033 150.3033 149.9913 -30.0021 0.0204 179.7969 -179.7126 0.0638 -0.0038 179.9863 179.8388 -0.1711 179.9934 0.0072 0.0032 -179.983 -179.989 0.0085 0.0011 179.9987 -0.0034 179.9919 179.9853 -0.0195 0.0029 179.9821 -179.9852 -0.0061 -0.003 179.9996 179.9837 -0.0136 -0.0057 179.9952 179.9967 -0.0024 -0.0015 -179.9986 179.9958 -0.0013 0.0058 -179.997 -179.995 0.0021 -179.9997 -59.0963 59.0935 60.1938 -178.9028 -60.713 -60.1957 60.7078 178.8975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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= 15576 NPrTT= 79144 LenC2= 11905 LenP2D= 36402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.74D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00576 0.00672 0.00988 0.01362 0.01609 0.01693 0.01797 0.01900 0.01939 0.01949 0.01967 0.01989 0.02047 0.02113 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02212 0.02321 0.02334 0.03135 0.04881 0.05363 0.05482 0.05678 0.05818 0.05962 0.11153 0.13553 0.15414 0.15583 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16034 0.20018 0.21404 0.22002 0.22009 0.22061 0.23527 0.23765 0.23992 0.24996 0.25000 0.25000 0.25000 0.25001 0.25039 0.25075 0.25298 0.26078 0.27377 0.28312 0.31077 0.31296 0.32761 0.33642 0.34191 0.34200 0.34242 0.34350 0.34421 0.35154 0.35196 0.35269 0.35273 0.35338 0.35754 0.35866 0.38691 0.40044 0.41061 0.42152 0.42233 0.42431 0.42994 0.46225 0.46358 0.46482 0.46495 0.46628 0.47807 0.48198 0.49095 0.49862 0.52894 0.55429 0.55907 0.58619 0.67849 0.86661 RFO step: Lambda=-3.32725821D-07. 1 2 3 0.00161103 0.00000305 0.00000000 0.00000148 0.00000024 0.00000024 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 A60 A61 A62 A63 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 3.38716 3.43346 3.51616 3.35632 2.61948 2.83106 2.37775 2.63029 2.65791 2.63355 2.61205 2.53112 2.66201 2.50469 2.63917 2.74129 2.61720 2.77355 2.05329 2.68605 2.68360 2.63473 2.81076 2.66330 2.06904 2.66494 2.06808 2.05615 2.67582 2.07032 2.67413 2.07021 2.07059 2.88064 2.08828 2.08836 2.08868 2.08472 2.08474 1.54456 1.51045 2.01559 2.32378 1.92317 2.03623 1.77026 1.79318 1.95748 2.15639 1.92937 2.19743 1.93130 2.41730 1.93458 2.00359 2.13678 2.14282 1.98799 2.13548 2.15972 1.98332 2.09731 2.20256 2.10621 2.08847 2.08851 2.01324 2.14913 2.12081 2.09453 2.08192 2.10674 2.09484 2.07303 2.11532 1.95562 2.12224 2.20533 2.09898 2.09001 2.09419 2.09886 2.08976 2.09457 2.16443 1.96262 2.15613 2.09066 2.09596 2.09656 1.85918 1.88909 1.88885 1.96806 1.96802 1.88762 1.91524 1.93541 1.93573 1.89228 1.89229 1.89177 0.00086 -3.13905 -0.00081 3.14128 0.00068 -3.14048 -0.00093 -3.14125 0.00069 -3.13972 3.13521 -1.02722 1.01463 -3.13849 -0.00021 -0.00209 3.13828 -3.14020 0.00017 -3.13967 0.00073 -0.00078 3.13961 -0.00036 3.14022 3.13904 -0.00087 0.00078 -3.13979 -0.00024 3.14092 -0.00052 3.14001 -0.00845 3.13361 3.13455 -0.00657 0.00053 3.14159 3.14087 -0.00126 -0.00067 -3.14146 3.13983 -0.00097 -3.14054 0.00072 0.00026 3.14151 3.14054 -0.00095 -0.00026 3.14143 0.00106 3.14131 -3.13949 0.00076 -0.00468 3.13809 3.13578 -0.00463 -0.00013 3.14119 -3.14138 -0.00006 0.00013 -3.14148 -3.14156 0.00001 0.00000 3.14146 -3.14131 0.00015 0.00000 -3.14146 -3.14158 0.00014 3.14153 -1.05160 1.05126 1.07183 -3.12130 -1.01844 -1.07227 1.01778 3.12064 0.00010 0.00003 -0.00001 0.00015 -0.00001 0.00003 -0.00007 0.00006 -0.00004 -0.00005 0.00005 0.00006 0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00005 0.00005 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 0.00002 0.00005 -0.00003 -0.00006 0.00002 0.00004 -0.00004 0.00006 -0.00002 -0.00006 0.00004 0.00002 0.00002 0.00008 -0.00010 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -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 -0.00001 0.00000 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0.00009 0.00005 0.00013 -0.00008 0.00007 -0.00024 -0.00009 0.00001 -0.00006 -0.00002 -0.00003 0.00019 -0.00072 0.00152 0.00111 0.00080 -0.00043 -0.00022 0.00058 0.00007 -0.00008 0.00006 -0.00176 -0.00177 -0.00196 0.00078 -0.00009 -0.00106 -0.00028 -0.00014 0.00063 0.00093 -0.00066 0.00021 -0.00138 0.00081 -0.00008 -0.00117 0.00107 -0.00120 -0.00031 0.00016 -0.00006 0.00031 0.00018 0.00201 0.00225 0.00111 0.00135 -0.00119 -0.00085 -0.00039 -0.00005 0.00072 0.00083 -0.00024 -0.00013 0.00011 0.00006 0.00000 -0.00005 -0.00009 -0.00009 0.00002 0.00002 -0.00065 -0.00011 -0.00052 0.00001 -0.00217 -0.00203 -0.00231 -0.00217 -0.00001 -0.00001 0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00038 -0.00045 -0.00025 -0.00046 -0.00053 -0.00033 -0.00012 -0.00020 0.00001 3.38744 3.43364 3.51584 3.35684 2.61951 2.83082 2.37770 2.63036 2.65785 2.63367 2.61226 2.53130 2.66210 2.50491 2.63924 2.74137 2.61723 2.77356 2.05330 2.68613 2.68370 2.63466 2.81093 2.66326 2.06904 2.66491 2.06808 2.05617 2.67583 2.07034 2.67413 2.07022 2.07059 2.88067 2.08835 2.08840 2.08870 2.08471 2.08473 1.54466 1.51043 2.01564 2.32360 1.92316 2.03642 1.77037 1.79331 1.95728 2.15617 1.92942 2.19760 1.93106 2.41759 1.93452 2.00342 2.13689 2.14288 1.98819 2.13599 2.15901 1.98322 2.09746 2.20251 2.10621 2.08844 2.08853 2.01342 2.14926 2.12051 2.09448 2.08173 2.10697 2.09481 2.07281 2.11556 1.95546 2.12243 2.20530 2.09900 2.09003 2.09416 2.09886 2.08977 2.09455 2.16450 1.96253 2.15615 2.09069 2.09593 2.09656 1.85927 1.88915 1.88898 1.96798 1.96809 1.88738 1.91515 1.93542 1.93567 1.89226 1.89226 1.89196 0.00014 -3.13752 0.00030 -3.14111 0.00025 -3.14070 -0.00035 -3.14118 0.00061 -3.13966 3.13345 -1.02899 1.01268 -3.13771 -0.00030 -0.00315 3.13800 -3.14035 0.00080 -3.13875 0.00006 -0.00057 3.13824 0.00045 3.14013 3.13786 0.00020 -0.00042 -3.14010 -0.00008 3.14086 -0.00021 3.14019 -0.00644 3.13586 3.13566 -0.00522 -0.00066 3.14074 3.14048 -0.00131 0.00006 -3.14063 3.13959 -0.00110 -3.14043 0.00078 0.00026 3.14146 3.14045 -0.00104 -0.00024 3.14145 0.00041 3.14119 -3.14001 0.00077 -0.00685 3.13606 3.13348 -0.00680 -0.00014 3.14117 -3.14134 -0.00003 0.00011 -3.14147 -3.14158 0.00002 0.00001 3.14148 -3.14130 0.00017 0.00000 -3.14146 3.14158 0.00012 3.14116 -1.05205 1.05102 1.07137 -3.12183 -1.01876 -1.07239 1.01759 3.12065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000027 0.008478 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.406824e-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 R37 R38 R39 1 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 11 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 23 23 23 24 24 24 10 13 12 18 21 23 21 6 9 10 11 10 11 12 15 12 13 14 25 16 17 18 21 19 26 20 27 28 22 29 22 30 31 24 32 33 34 35 36 1.7924 1.8169 1.8607 1.7761 1.3862 1.4981 1.2583 1.3919 1.4065 1.3936 1.3822 1.3394 1.4087 1.3254 1.3966 1.4506 1.385 1.4677 1.0866 1.4214 1.4201 1.3942 1.4874 1.4094 1.0949 1.4102 1.0944 1.0881 1.416 1.0956 1.4151 1.0955 1.0957 1.5244 1.1051 1.1051 1.1053 1.1032 1.1032 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 10 12 21 6 6 9 5 10 12 5 5 12 1 1 5 6 6 7 2 2 8 1 1 9 11 11 16 8 8 18 14 14 19 14 14 20 2 2 15 16 16 22 17 17 22 3 3 4 19 19 20 3 3 3 24 24 32 23 23 23 34 34 35 1 2 3 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 18 23 9 10 10 11 11 15 12 13 13 5 7 7 7 14 14 8 9 9 9 25 25 16 17 17 18 21 21 19 26 26 20 27 27 15 28 28 22 29 29 22 30 30 4 15 15 20 31 31 24 32 33 32 33 33 34 35 36 35 36 36 88.497 86.5424 115.4846 133.1428 110.1895 116.6674 101.4282 102.7417 112.1552 123.5519 110.5448 125.9032 110.6551 138.5013 110.8435 114.797 122.4283 122.7747 113.9033 122.3541 123.7426 113.6356 120.1668 126.1975 120.6767 119.6604 119.6629 115.3502 123.1363 121.5135 120.0076 119.2853 120.7071 120.0254 118.7759 121.1987 112.0488 121.5952 126.356 120.2626 119.7489 119.9884 120.2557 119.7344 120.0099 124.0128 112.4501 123.5371 119.7858 120.0899 120.1243 106.5232 108.237 108.223 112.7614 112.7593 108.1529 109.7353 110.8908 110.909 108.4196 108.4202 108.3905 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 13 13 10 10 18 18 12 12 23 23 21 21 21 9 10 6 6 10 10 6 6 9 9 5 5 11 11 10 10 15 15 12 12 5 5 13 13 5 5 12 12 6 6 7 7 11 11 17 17 11 11 16 16 8 8 21 21 8 8 18 18 14 14 26 26 14 14 27 27 16 16 29 29 17 17 30 30 3 3 3 32 32 32 33 33 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 10 10 13 13 12 12 18 18 21 21 23 23 23 6 6 9 9 9 9 10 10 10 10 11 11 10 10 11 11 12 12 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 5 7 9 25 8 9 15 28 4 15 24 32 33 11 11 12 13 12 13 1 7 1 7 7 14 1 5 6 14 2 9 18 21 2 8 2 8 1 25 1 25 16 17 16 17 19 26 19 26 20 27 20 27 2 28 2 28 3 4 3 4 22 29 22 29 22 30 22 30 20 31 20 31 19 31 19 31 34 35 36 34 35 36 34 35 0.0494 -179.8541 -0.0465 -180.0177 0.0391 -179.9363 -0.0533 -179.9806 0.0395 -179.8926 179.6343 -58.8556 58.1343 -179.822 -0.0118 -0.1198 179.8103 -179.9205 0.0097 -179.89 0.0416 -0.045 179.8866 -0.0205 179.9211 179.8535 -0.0498 0.0447 -179.8967 -0.0138 179.9613 -0.0296 179.9093 -0.4841 179.5429 179.5967 -0.3764 0.0304 179.9996 179.9586 -0.0723 -0.0381 -179.9924 179.8988 -0.0555 -179.9395 0.0411 0.0148 179.9954 179.9398 -0.0544 -0.0149 179.9908 0.0605 179.9835 -179.8796 0.0435 -0.2681 179.7995 179.6672 -0.2652 -0.0074 179.9766 -179.9877 -0.0037 0.0077 -179.9933 -179.9982 0.0008 0.0001 179.9925 -179.9839 0.0085 -0.0002 -179.9927 180.0007 0.0083 179.9966 -60.252 60.233 61.4115 -178.8371 -58.3521 -61.4366 58.3148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.32679999999976 AuxInfo=1/0/N:24,23,22,19,20,16,17,18,13,14,15,9,11,12,21,10,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,21.1/rA:36SSOO1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;;;s5;s1s5s7;s6s7;s2s8s9;s1s9;s11;s8;s14;s14;s2s15;s16;s17;s3s4s15;s19s20;s3;s23;s13;s16;s17;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.245102 0.000000 7.007494 4.854702 0.000000 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9.143438 10.642019 4.747784 7.117331 9.453004 10.427092 6.020044 7.241420 11.619018 4.076660 11.640934 12.897230 5.121549 12.923327 14.062910 2.695241 14.080156 1.105071 2.201900 6.552944 10.749488 13.030841 5.264939 13.098902 15.038926 15.066811 0.000000 9.017711 6.654540 2.121591 2.685932 8.440958 9.135219 10.638207 4.747937 7.118153 9.452476 10.419010 6.018221 7.248190 11.607151 4.072066 11.625074 12.885998 5.112752 12.904901 14.048794 2.689805 14.062735 1.105115 2.201908 6.564881 10.732827 13.022539 5.252902 13.077927 15.025370 15.047752 1.789810 0.000000 9.446220 8.388337 3.396044 4.883426 9.519720 10.464443 11.582438 6.004602 8.116189 10.288832 11.633754 7.323246 7.834829 12.956315 5.783675 13.191359 14.128566 7.048248 14.542081 15.395519 4.570271 15.592131 2.164075 1.105282 6.908860 12.397547 14.096034 7.386539 14.844914 16.300864 16.628658 2.551947 2.552100 0.000000 7.958885 7.352762 2.673880 4.660015 8.149749 9.161337 10.147067 4.836790 6.755598 8.846484 10.271168 6.102124 6.389775 11.623893 4.894857 11.948433 12.747790 6.234967 13.318976 14.039152 3.984302 14.307053 2.177164 1.103186 5.454268 11.216803 12.668060 6.763267 13.691887 14.914224 15.358935 3.114670 2.549066 1.791430 0.000000 7.951367 7.359452 2.673998 4.665722 8.152275 9.169252 10.150670 4.836418 6.754382 8.846636 10.279044 6.103679 6.381642 11.635450 4.898632 11.963640 12.758815 6.242184 13.336622 14.052974 3.988067 14.323928 2.177403 1.103198 5.439396 11.232560 12.676223 6.772715 13.711759 14.927554 15.377373 2.549585 3.114862 1.791446 1.789411 0.000000 0.4474060 0.0854380 0.0718067 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= 252 252 252 252 252 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 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= 15576 NPrTT= 79144 LenC2= 11754 LenP2D= 35765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.62D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 251 251 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1780.49542958266 -1779.54487175713 0.950557825530 -1780.62334742140 -1.078475664272 -1780.83871855139 -0.215371129988 -1780.88267351158 -0.043954960192 -1780.97097989619 -0.088306384610 -1780.98222993989 -0.011250043701 -1780.98318696965 -0.000957029762 -1780.98353470820 -0.000347738548 -1780.98353944380 -0.000004735602 -1780.98353024507 0.000009198731 -1780.98352821302 0.000002032054 -1780.98353089848 -0.000002685460 -1780.98353089011 0.000000008367 -1780.98353094304 -0.000000052929 -1780.98353095218 -0.000000009136 -1780.98353095277 -0.000000000593 -1780.98353095284 -0.000000000073 -1780.98353095290 -0.000000000060 -1780.98353095 19 1.776452483161e+03 -8.474528487456e+03 2.773554538015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42718238e-01 -2.94189886e-01 2.08946072e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003948542 -0.036670790 0.001062771 0.042738696 0.040899520 0.023897098 0.028781594 -0.014212610 0.003215084 -0.010649446 0.023472098 0.005243622 -0.019685174 -0.008796303 0.003317034 -0.013358951 0.038914785 0.001361217 0.025447966 -0.011445921 -0.003148202 0.001584754 -0.013059140 -0.003217279 -0.005259786 0.009760151 -0.002669529 -0.013594306 -0.029190194 0.003661405 0.034804300 0.013791438 -0.004909741 -0.003002037 -0.017133327 -0.013337651 -0.017594583 -0.024585379 0.002009979 -0.003519587 0.001238200 0.000430177 0.003267993 -0.010452430 -0.001118413 -0.002126219 0.019754860 -0.000430645 0.013906760 -0.012581812 -0.001181500 -0.014336326 0.015403472 0.002901372 -0.002119433 0.008713057 -0.000080821 0.007041761 -0.004821033 -0.000657595 -0.025108764 -0.002102780 -0.007978596 0.012936661 0.007206765 -0.001836165 -0.024971454 0.001355827 -0.006634096 0.007930694 -0.006609722 -0.000176020 -0.002352085 -0.000962356 -0.000007542 -0.007131331 -0.002469828 0.000914897 -0.005770414 -0.004767054 0.000850606 -0.003747018 0.002786024 -0.000584034 -0.000426705 0.006434630 -0.000200448 0.005305005 -0.003418823 -0.000525023 0.005863563 0.003509179 -0.000849322 -0.003758334 0.006097438 0.004976488 -0.001909512 0.008208479 -0.001436746 -0.006331463 0.001417123 -0.001248686 0.001981105 -0.001001585 -0.005992683 -0.000889381 -0.004681959 0.004378991 0.042738696 0.012925978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1781.01930474808 -1781.01936654828 -0.000061800196 -1781.01932350027 0.000043048010 -1781.01931219500 0.000011305270 -1781.01932492573 -0.000012730732 -1781.01932515306 -0.000000227331 -1781.01932530034 -0.000000147283 -1781.01932532993 -0.000000029591 -1781.01932533065 -0.000000000714 -1781.01932533082 -0.000000000167 -1781.01932533079 0.000000000028 -1781.01932533 11 1.774421165585e+03 -8.384604213455e+03 2.730008754217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.163770 -88.151364 -18.811448 -18.765043 -14.120631 -14.052548 -14.035811 -14.022643 -10.040284 -10.014455 -10.004361 -10.003535 -9.980325 -9.972905 -9.970055 -9.961380 -9.959935 -9.927624 -9.912582 -9.911459 -9.910989 -9.910714 -9.909342 -9.898865 -7.764479 -7.751857 -5.786740 -5.782255 -5.774857 -5.773289 -5.768907 -5.764192 -1.028672 -1.014215 -0.935274 -0.920782 -0.881991 -0.843709 -0.785440 -0.761997 -0.754967 -0.744849 -0.716344 -0.698268 -0.681334 -0.679365 -0.618276 -0.603076 -0.595265 -0.584013 -0.558403 -0.548359 -0.535195 -0.524643 -0.508546 -0.478268 -0.473713 -0.463818 -0.461019 -0.454771 -0.441857 -0.432510 -0.409310 -0.408644 -0.405776 -0.400101 -0.395373 -0.379756 -0.376731 -0.375360 -0.369649 -0.363234 -0.356790 -0.352789 -0.347548 -0.326994 -0.323252 -0.317966 -0.315321 -0.306561 -0.305647 -0.291849 -0.283811 -0.269441 -0.261026 -0.255884 -0.255566 -0.248036 -0.235032 -0.231224 -0.223083 -0.211198 -0.114354 -0.090808 -0.076369 -0.049779 -0.047605 -0.037861 -0.027738 -0.004438 0.008433 0.015910 0.031745 0.042425 0.052688 0.072633 0.084843 0.101056 0.102691 0.109873 0.113061 0.120855 0.124514 0.130708 0.136645 0.149880 0.153332 0.156968 0.159526 0.164358 0.167414 0.172749 0.184979 0.186219 0.195807 0.206661 0.211628 0.217277 0.224287 0.231814 0.233893 0.242590 0.246077 0.250488 0.257343 0.263431 0.263816 0.267273 0.275423 0.278338 0.279448 0.287452 0.289947 0.290162 0.291447 0.303245 0.311188 0.317687 0.318076 0.324233 0.329456 0.339747 0.351631 0.354691 0.359857 0.362560 0.366712 0.374069 0.378180 0.380235 0.387919 0.388763 0.396848 0.398120 0.404485 0.408947 0.415278 0.424592 0.431120 0.444420 0.445958 0.449947 0.464912 0.472558 0.475411 0.483846 0.486622 0.489530 0.501211 0.515261 0.517480 0.520898 0.533319 0.559683 0.561446 0.566537 0.583292 0.584424 0.588130 0.604446 0.611550 0.621533 0.628054 0.631842 0.633550 0.649477 0.660222 0.661654 0.690721 0.701656 0.714569 0.722140 0.728228 0.740964 0.772217 0.788026 0.809103 0.836111 0.838392 0.858900 0.861532 0.875138 0.879869 0.902524 0.920843 0.930899 0.938246 0.949272 0.966871 0.972368 0.986541 0.987972 0.994637 1.005076 1.026991 1.041906 1.052628 1.060609 1.076326 1.093767 1.101202 1.118451 1.134733 1.180216 1.192084 1.217509 1.227433 1.254002 1.272024 1.286485 1.328311 1.365032 1.430244 1.458328 1.482475 1.544630 1.652216 1.744657 5.048927 5.060627 5.072345 5.113095 5.163854 5.261072 7.405488 7.437044 22.277322 22.331238 22.384160 22.451483 22.487900 22.502943 22.542221 22.553981 22.576450 22.602543 22.614967 22.648304 22.654043 22.679319 22.690324 22.774110 31.427375 31.508743 31.517217 31.556668 41.507783 41.543440 191.662579 191.704136 121.095944 121.095930 29.115399 29.117270 22.042870 22.046939 22.045412 22.046357 15.955965 15.952478 15.955144 15.953641 15.953335 15.954200 15.954220 15.959650 15.953375 15.953677 15.956065 15.955340 15.954894 15.955626 15.954462 15.956543 18.393260 18.393467 17.455249 17.460541 17.472814 17.456172 17.461517 17.470635 1.867363 2.477275 2.805051 1.857201 1.859470 2.091771 1.524395 2.145372 2.080976 1.961923 1.693217 1.707777 1.796503 1.620771 1.722435 1.679492 1.832235 1.807308 1.608309 1.659126 1.616554 1.783281 1.688227 1.615939 1.165169 1.854323 1.235310 1.573507 1.158976 1.449768 1.515984 1.893131 1.149366 1.995102 1.561338 1.424793 1.232257 1.348115 1.826748 1.977111 1.311758 1.195723 1.709062 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1.24685 0.21209 0.31757 0.45910 1.13254 0.85916 0.97605 0.85785 1.25463 1.09494 1.02406 0.39031 0.27555 0.38491 1.15926 0.83085 0.83974 0.70918 0.98846 0.95526 1.12407 0.15834 0.14161 0.40322 1.16004 0.82991 0.90159 0.86980 0.86347 1.00224 0.95760 0.02458 0.15287 0.30719 1.15980 0.83024 0.88811 0.77171 1.03217 0.97654 0.90170 0.14703 0.04405 0.29219 1.15976 0.83027 0.88816 0.75526 0.96206 1.08720 0.87191 -0.05574 0.21185 0.26696 1.17427 0.81407 0.76282 0.23347 0.80534 0.93147 0.87151 -0.19150 -0.34018 0.17005 1.17430 0.81410 0.76657 0.49468 0.89019 0.81646 0.88075 0.06647 0.02839 0.23163 1.17443 0.81385 0.77825 0.41318 0.90019 0.83748 0.81328 -0.01881 0.10550 0.23811 1.17445 0.81389 0.74895 0.69554 0.87646 0.84630 0.83338 0.07707 0.07102 0.27248 1.17435 0.81410 0.74258 0.77735 0.91444 0.85902 0.83237 0.21305 0.06136 0.28305 1.17433 0.81386 0.75506 0.45757 0.90138 0.92155 0.79288 -0.14644 -0.21413 0.21511 1.17436 0.81403 0.76911 0.33893 0.90309 0.84735 0.84324 -0.13053 0.00611 0.22250 1.17438 0.81402 0.75286 0.55451 0.94951 0.91260 0.74927 0.14103 0.07285 0.23079 1.17439 0.81399 0.75350 0.57065 0.90898 0.95702 0.74315 0.04220 0.19184 0.22824 1.17442 0.81403 0.75547 0.70361 0.83306 0.98345 0.78257 0.08772 0.22905 0.27550 1.17441 0.81413 0.75402 0.53130 0.91186 0.94054 0.75326 -0.05030 0.15588 0.24658 1.17441 0.81412 0.75415 0.52855 0.93580 0.91718 0.75263 0.12465 -0.01864 0.24594 1.17457 0.81384 0.80085 0.25100 0.90051 0.81481 0.74542 0.08864 0.07205 0.16782 1.17443 0.81415 0.75749 0.52755 0.93222 0.91832 0.74613 0.09879 0.02333 0.24274 1.17444 0.81421 0.75120 0.60233 0.65437 0.94048 0.97840 0.03285 0.07784 0.19681 1.17421 0.81437 0.72623 0.68231 0.91949 0.86515 0.93693 0.19656 0.12371 0.23111 0.49992 0.19159 0.51360 0.22638 0.51203 0.21526 0.49987 0.19532 0.51589 0.25513 0.51577 0.25464 0.51568 0.25374 0.51273 0.25560 0.51266 0.25560 0.50716 0.28129 0.50851 0.25893 0.50851 0.25895 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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.332923 0.371146 -0.245112 -0.249993 -0.310001 -0.069288 -0.043540 0.022309 0.768673 -0.163537 -0.055455 -0.409546 -0.671670 0.328829 0.211808 -0.351823 -0.383961 -0.638866 -0.231671 -0.228785 0.170482 -0.235155 -0.222943 -0.670056 0.308498 0.260018 0.272708 0.304803 0.228976 0.229595 0.230576 0.231667 0.231737 0.211547 0.232565 0.232539 0.00000 -4.95476625e-01 -3.56042934e-01 -4.46864436e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2594 -0.9050 -0.1136 1.5550 -131.7516 -146.1718 -156.3448 17.7782 2.2001 1.2754 13.0045 -1.4157 -11.5887 17.7782 2.2001 1.2754 -21.7916 35.8153 82.7518 41.6213 -30.2470 19.0952 -19.6904 9.0819 28.0048 -0.3024 -12778.8566 -2862.9973 -237.2281 675.8251 -75.8940 207.1827 -79.0537 -221.6833 -105.0108 -3179.6116 -2730.8453 -564.7574 -5.8641 -64.3333 -32.6555 0 -1781.0193253 9.358E-9 5.165E-5 9.6684983,-1.0525642,-8.6159341,13.2176201,1.635721,0.9482122 C01 [X(C16H12N4O2S2)] -0.4954766 -0.3560429 -0.0446864 @ -0.000052166 -0.000080419 -0.000058763 0.000121425 -0.000060746 0.000013436 0.000043991 0.000008975 0.000009142 0.000038997 -0.000064228 0.000011804 -0.000055214 -0.000122239 0.000007890 -0.000039815 0.000040687 -0.000009536 -0.000001403 0.000059278 -0.000092275 -0.000072075 -0.000074106 0.000001651 -0.000028173 -0.000081137 -0.000085589 0.000020267 0.000056527 0.000105916 0.000118927 0.000030231 0.000069288 0.000141122 0.000134589 -0.000007344 -0.000034168 0.000054005 0.000037658 -0.000032576 -0.000016233 -0.000002942 0.000146974 -0.000019271 0.000039726 0.000026136 0.000057627 0.000010401 0.000075473 -0.000003448 -0.000002583 -0.000211678 0.000046483 -0.000057905 -0.000009878 -0.000023200 0.000001378 -0.000024847 0.000010033 0.000002384 -0.000102271 0.000087686 0.000008907 -0.000012854 -0.000011929 0.000000449 -0.000037650 -0.000033803 -0.000027991 0.000031279 -0.000007918 -0.000006382 0.000005759 -0.000010432 0.000007563 -0.000005328 -0.000020730 0.000001346 -0.000024141 0.000007767 -0.000002886 -0.000006458 0.000001664 0.000005993 0.000006232 -0.000001622 0.000006530 0.000000490 0.000008682 -0.000000356 -0.000006316 0.000000799 0.000004654 -0.000000404 -0.000006268 0.000004068 0.000004275 0.000012985 0.000012183 -0.000002329 -0.000004031 -0.000001126 -0.000012695 0.000012222 -0.000001718 -0.000008905 0.000011518 -0.000004972 344.32679999999976 AuxInfo=1/0/N:24,23,22,19,20,16,17,18,13,14,15,9,11,12,21,10,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,21.1/rA:36SSOO1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;;;s5;s1s5s7;s6s7;s2s8s9;s1s9;s11;s8;s14;s14;s2s15;s16;s17;s3s4s15;s19s20;s3;s23;s13;s16;s17;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000127083 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H12N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.32679999999976 0 1 AuxInfo=1/0/N:24,23,22,19,20,16,17,18,13,14,15,9,11,12,21,10,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,21.1/rA:36SSOO1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;;;s5;s1s5s7;s6s7;s2s8s9;s1s9;s11;s8;s14;s14;s2s15;s16;s17;s3s4s15;s19s20;s3;s23;s13;s16;s17;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28393.inp" -scrdir="/scratch/" chk=000127083-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 000127083 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000218 0.000052 0.075744 0.022806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.626677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2099.1549229622 280 648 280 92 92 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 0 344.32679999999976 AuxInfo=1/0/N:24,23,22,19,20,16,17,18,13,14,15,9,11,12,21,10,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,21.1/rA:36SSOO1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;;;s5;s1s5s7;s6s7;s2s8s9;s1s9;s11;s8;s14;s14;s2s15;s16;s17;s3s4s15;s19s20;s3;s23;s13;s16;s17;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.537655 0.000000 7.078142 4.996890 0.000000 8.471358 4.665714 2.335795 0.000000 2.630045 3.248428 6.493896 7.184199 0.000000 3.896528 3.056449 7.261620 7.544273 1.391891 0.000000 2.933083 5.267012 8.688042 9.430643 2.250455 2.351215 0.000000 4.788477 2.686524 2.782408 3.687733 3.736172 4.489811 5.962661 0.000000 2.690164 2.907798 5.145468 6.060505 1.406506 2.567694 3.542682 2.448887 0.000000 1.792408 4.642034 7.487534 8.421234 1.393615 2.284393 1.339414 4.831527 2.383248 0.000000 3.939220 4.432507 8.518547 8.912930 2.147172 1.382236 1.408676 5.736255 3.545936 2.147252 0.000000 4.104697 1.860670 4.097530 4.679999 2.517520 3.165967 4.767845 1.325428 1.450625 3.748812 4.432414 0.000000 1.816909 4.227724 5.283403 6.667874 2.294256 3.665762 3.855071 2.999091 1.384962 2.518540 4.321657 2.525615 0.000000 5.338569 5.281683 9.757170 9.917041 3.571362 2.498095 2.525263 6.987819 4.942999 3.563298 1.467699 5.663570 5.786226 0.000000 6.143166 2.637722 2.389245 2.421461 4.769103 5.225646 7.018426 1.396590 3.648690 6.000710 6.569958 2.259064 4.377453 7.668842 0.000000 6.432539 5.047971 9.875501 9.697241 4.269712 2.934630 3.811549 7.191123 5.499544 4.642340 2.510620 5.886823 6.563684 1.421395 7.625586 0.000000 5.861322 6.675263 11.006731 11.284719 4.620677 3.773758 2.933435 8.224933 6.026784 4.222113 2.496731 6.912734 6.664970 1.420099 8.996485 2.456616 0.000000 6.597330 1.776089 3.692872 2.914675 4.707695 4.779592 6.873802 2.358334 3.922992 6.066044 6.161827 2.493586 4.981577 7.057352 1.394239 6.783495 8.447898 0.000000 7.736691 6.292054 11.201786 10.884610 5.668405 4.343540 4.976443 8.553957 6.908901 5.945608 3.798680 7.262051 7.960233 2.451605 8.909895 1.409359 2.829070 7.975729 0.000000 7.270978 7.656243 12.208532 12.316537 5.937214 4.948246 4.343605 9.437824 7.335034 5.625429 3.790261 8.114193 8.044502 2.451450 10.105318 2.829230 1.410224 9.428543 2.449132 0.000000 7.279469 4.068094 1.386168 1.258252 6.183821 6.707823 8.432498 2.536496 4.970270 7.351664 8.043763 3.668431 5.466428 9.156104 1.487392 9.094212 10.480428 2.514789 10.359410 11.592451 0.000000 8.104722 7.497351 12.302184 12.140341 6.379841 5.181593 5.194967 9.588152 7.719141 6.361033 4.301496 8.270509 8.617909 2.833836 10.072109 2.450053 2.449942 9.225767 1.415985 1.415089 11.543174 0.000000 8.427034 6.404311 1.498131 2.752052 7.984161 8.757817 10.165431 4.280459 6.624224 8.945539 10.016463 5.594949 6.665388 11.252193 3.767001 11.344086 12.504819 4.948547 12.655860 13.703592 2.439857 13.778031 0.000000 8.380214 7.368287 2.422207 4.240963 8.414883 9.369445 10.479289 4.924745 7.011079 9.188653 10.530848 6.237618 6.744733 11.858903 4.800528 12.115504 13.025104 6.114303 13.474086 14.295838 3.708099 14.507673 1.524370 0.000000 2.542809 4.737939 4.651027 6.335702 3.341374 4.682532 4.920298 2.865815 2.208200 3.580899 5.403649 2.892732 1.086555 6.866012 4.248147 7.604208 7.749941 5.126357 9.007091 9.130895 5.087449 9.695376 5.930118 5.838470 0.000000 6.408218 4.110340 9.040301 8.712942 3.979950 2.588513 4.129140 6.436225 5.030341 4.671623 2.723180 5.174551 6.233168 2.177537 6.732372 1.094888 3.444691 5.800557 2.181977 3.924065 8.178046 3.446460 10.485255 11.339565 7.215077 0.000000 5.344584 7.106051 11.103080 11.601107 4.612011 4.071886 2.556340 8.333253 5.994666 3.894877 2.691850 7.061037 6.411356 2.170393 9.243239 3.440872 1.094377 8.849034 3.923285 2.187532 10.707487 3.449006 12.595239 12.991071 7.475231 4.337082 0.000000 7.666594 2.522561 4.189145 2.752168 5.672942 5.575700 7.774921 3.395215 4.982755 7.052389 6.946289 3.569518 6.068253 7.698568 2.219545 7.245757 9.112119 1.088067 8.327286 9.989553 2.843816 9.645950 5.228113 6.551807 6.203272 6.200402 9.604716 0.000000 8.604334 6.478356 11.465769 10.924559 6.372436 4.995937 5.943419 8.922596 7.513661 6.814582 4.680302 7.678458 8.660531 3.443456 9.115416 2.172297 3.924638 8.056905 1.095568 3.442371 10.518870 2.180838 12.882145 13.800938 9.674181 2.512102 5.018841 8.267287 0.000000 7.849487 8.703323 13.164228 13.353754 6.792624 5.910202 4.984570 10.384484 8.198980 6.312905 4.667681 9.067210 8.797084 3.442913 11.110406 3.924737 2.172868 10.478584 3.442602 1.095507 12.597412 2.180211 14.661889 15.197592 9.877477 5.019567 2.520515 11.063527 4.348688 0.000000 9.185370 8.453491 13.317429 13.063358 7.470856 6.254775 6.266030 10.625554 8.802366 7.450127 5.397200 9.314008 9.713113 3.929543 11.056034 3.442024 3.442312 10.152327 2.182042 2.181605 12.516078 1.095707 14.784508 15.549245 10.789971 4.352225 4.356666 10.507443 2.512920 2.512919 0.000000 9.011516 6.662057 2.121740 2.695402 8.443729 9.143437 10.642019 4.747783 7.117331 9.453003 10.427092 6.020044 7.241420 11.619017 4.076660 11.640934 12.897229 5.121549 12.923327 14.062910 2.695241 14.080157 1.105071 2.201899 6.552944 10.749488 13.030841 5.264939 13.098901 15.038925 15.066811 0.000000 9.017712 6.654541 2.121592 2.685932 8.440959 9.135219 10.638208 4.747937 7.118153 9.452475 10.419010 6.018222 7.248190 11.607151 4.072066 11.625074 12.885998 5.112752 12.904901 14.048794 2.689804 14.062735 1.105115 2.201908 6.564881 10.732827 13.022539 5.252902 13.077927 15.025370 15.047752 1.789810 0.000000 9.446221 8.388337 3.396045 4.883426 9.519721 10.464443 11.582439 6.004602 8.116189 10.288832 11.633755 7.323247 7.834829 12.956315 5.783675 13.191359 14.128567 7.048248 14.542081 15.395519 4.570271 15.592131 2.164075 1.105282 6.908860 12.397547 14.096034 7.386539 14.844914 16.300864 16.628658 2.551947 2.552100 0.000000 7.958885 7.352762 2.673880 4.660015 8.149749 9.161337 10.147067 4.836789 6.755598 8.846483 10.271168 6.102124 6.389775 11.623893 4.894856 11.948433 12.747790 6.234967 13.318976 14.039151 3.984301 14.307053 2.177165 1.103187 5.454268 11.216803 12.668060 6.763268 13.691886 14.914223 15.358935 3.114670 2.549067 1.791431 0.000000 7.951368 7.359453 2.673998 4.665722 8.152276 9.169252 10.150670 4.836418 6.754383 8.846636 10.279045 6.103679 6.381642 11.635451 4.898633 11.963640 12.758816 6.242185 13.336623 14.052974 3.988067 14.323929 2.177403 1.103198 5.439396 11.232561 12.676223 6.772716 13.711759 14.927554 15.377373 2.549586 3.114863 1.791446 1.789412 0.000000 C16H12N4O2S2 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 0 344.32679999999976 AuxInfo=1/0/N:24,23,22,19,20,16,17,18,13,14,15,9,11,12,21,10,8,7,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,21.1/rA:36SSOO1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;;;s5;s1s5s7;s6s7;s2s8s9;s1s9;s11;s8;s14;s14;s2s15;s16;s17;s3s4s15;s19s20;s3;s23;s13;s16;s17;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4474060 0.0854380 0.0718067 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= 15576 NPrTT= 79144 LenC2= 11754 LenP2D= 35765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.62D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 250 250 251 251 251 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1780.55168197719 -1779.42908188587 1.122600091317 -1780.42823905527 -0.999157169397 -1780.91656575718 -0.488326701914 -1780.87137577172 0.045189985465 -1780.98091072484 -0.109534953124 -1781.01677330907 -0.035862584230 -1781.01891132806 -0.002138018982 -1781.01925785769 -0.000346529634 -1781.01931936307 -0.000061505381 -1781.01932593525 -0.000006572180 -1781.01930065470 0.000025280553 -1781.01929971347 0.000000941227 -1781.01930099417 -0.000001280702 -1781.01930112112 -0.000000126945 -1781.01930122617 -0.000000105049 -1781.01930123193 -0.000000005760 -1781.01930123214 -0.000000000213 -1781.01930123218 -0.000000000044 -1781.01930123218 0.000000000000 -1781.01930123 20 1.774421230424e+03 -8.384604282793e+03 2.730008828175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785188988. IVT= 257638 IEndB= 257638 NGot= 939524096 MDV= 165428989 LenX= 165428989 LenY= 165350148 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= 39340 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942437. 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= 39340 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= 1.73D-14 1.00D-09 XBig12= 9.42D+02 1.60D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 3.93D+02 4.33D+00. 108 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 2.84D+00 1.51D-01. 108 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 4.21D-03 1.15D-02. 97 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.39D-06 1.39D-04. 26 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.02D-10 2.24D-06. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 6.24D-14 2.83D-08. 1 vectors produced by pass 7 Test12= 1.73D-14 1.00D-09 XBig12= 2.39D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 558 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.161 -15.946 286.909 0.355 0.078 97.726 700.993 -31.088 696.847 0.763 0.540 151.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3183.400S Fri Jul 7 00:29:40 2017 -88.16377 -88.15136 -18.81144 -18.76504 -14.12063 -14.05255 -14.03581 -14.02264 -10.04028 -10.01445 -10.00436 -10.00353 -9.98033 -9.97290 -9.97005 -9.96138 -9.95993 -9.92762 -9.91258 -9.91146 -9.91099 -9.91071 -9.90934 -9.89887 -7.76448 -7.75186 -5.78674 -5.78225 -5.77485 -5.77329 -5.76891 -5.76419 -1.02867 -1.01421 -0.93527 -0.92078 -0.88199 -0.84371 -0.78544 -0.76200 -0.75497 -0.74485 -0.71634 -0.69827 -0.68133 -0.67937 -0.61828 -0.60308 -0.59526 -0.58401 -0.55840 -0.54836 -0.53520 -0.52464 -0.50854 -0.47827 -0.47371 -0.46382 -0.46102 -0.45477 -0.44186 -0.43251 -0.40931 -0.40864 -0.40577 -0.40010 -0.39537 -0.37976 -0.37673 -0.37536 -0.36965 -0.36323 -0.35679 -0.35279 -0.34755 -0.32699 -0.32325 -0.31796 -0.31532 -0.30656 -0.30565 -0.29185 -0.28381 -0.26944 -0.26102 -0.25588 -0.25556 -0.24804 -0.23503 -0.23123 -0.22308 -0.21120 -0.11435 -0.09081 -0.07637 -0.04978 -0.04761 -0.03786 -0.02774 -0.00444 0.00843 0.01591 0.03175 0.04243 0.05269 0.07263 0.08485 0.10106 0.10269 0.10987 0.11306 0.12086 0.12452 0.13071 0.13664 0.14989 0.15333 0.15697 0.15953 0.16436 0.16742 0.17275 0.18498 0.18622 0.19581 0.20667 0.21163 0.21727 0.22429 0.23181 0.23390 0.24260 0.24608 0.25049 0.25735 0.26343 0.26383 0.26727 0.27542 0.27834 0.27946 0.28746 0.28996 0.29016 0.29145 0.30325 0.31118 0.31770 0.31809 0.32424 0.32945 0.33975 0.35163 0.35470 0.35985 0.36258 0.36671 0.37407 0.37819 0.38023 0.38791 0.38877 0.39686 0.39812 0.40449 0.40894 0.41527 0.42460 0.43112 0.44442 0.44596 0.44996 0.46491 0.47256 0.47542 0.48383 0.48662 0.48954 0.50122 0.51526 0.51749 0.52090 0.53332 0.55968 0.56145 0.56654 0.58330 0.58444 0.58814 0.60445 0.61155 0.62153 0.62805 0.63185 0.63356 0.64948 0.66022 0.66164 0.69072 0.70167 0.71457 0.72214 0.72824 0.74096 0.77222 0.78803 0.80910 0.83612 0.83840 0.85890 0.86153 0.87514 0.87986 0.90252 0.92084 0.93090 0.93825 0.94928 0.96687 0.97236 0.98656 0.98798 0.99465 1.00505 1.02698 1.04191 1.05263 1.06062 1.07633 1.09377 1.10124 1.11845 1.13473 1.18024 1.19208 1.21750 1.22745 1.25401 1.27202 1.28649 1.32831 1.36503 1.43025 1.45833 1.48247 1.54462 1.65223 1.74466 5.04892 5.06064 5.07234 5.11309 5.16384 5.26107 7.40549 7.43704 22.27732 22.33124 22.38416 22.45149 22.48790 22.50294 22.54222 22.55398 22.57645 22.60254 22.61497 22.64830 22.65405 22.67932 22.69032 22.77411 31.42738 31.50874 31.51722 31.55667 41.50779 41.54344 191.66258 191.70414 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 O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.332898 0.371114 -0.245131 -0.250014 -0.310019 -0.069273 -0.043553 0.022280 0.768694 -0.163497 -0.055491 -0.409510 -0.671661 0.328841 0.211847 -0.351842 -0.383955 -0.638880 -0.231676 -0.228768 0.170508 -0.235164 -0.222932 -0.670022 0.308499 0.260013 0.272712 0.304811 0.228984 0.229595 0.230583 0.231659 0.231734 0.211538 0.232553 0.232526 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 S S O O N N N N C C C C C C C C C C C C C C C C 0.332898 0.371114 -0.245131 -0.250014 -0.310019 -0.069273 -0.043553 0.022280 0.768694 -0.163497 -0.055491 -0.409510 -0.363162 0.328841 0.211847 -0.091829 -0.111243 -0.334070 -0.002692 0.000827 0.170508 -0.004581 0.240461 0.006595 0.00000 -4.96191743e-01 3.57726623e-01 7.24801120e-03 4.17160831e+02 -1.59464268e+01 2.86909298e+02 3.55443277e-01 7.81095675e-02 9.77257416e+01 -8.1491 -5.5351 -0.6595 -0.0020 -0.0017 -0.0014 10.8665 29.7026 35.4331 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 10.1215 29.6661 35.4329 37.6447 61.4879 66.2835 70.1396 80.2484 111.6746 123.7229 180.0054 185.7319 189.2438 237.6174 254.7818 255.7712 265.9922 280.6725 288.2580 310.0265 312.2598 364.2148 397.5264 403.8807 488.9163 497.1825 501.6408 517.5526 553.9765 579.0434 585.9596 614.6883 621.6589 656.1062 678.3062 686.2196 700.2404 707.5079 730.3063 735.5533 752.5242 754.3592 788.0269 792.2607 798.5552 833.1546 833.2497 861.8512 864.5504 912.8661 933.4081 944.7788 989.1504 991.5582 1004.5888 1018.1609 1020.5997 1024.1641 1069.2709 1076.6500 1095.0222 1112.9170 1133.6945 1156.0366 1173.0676 1179.8860 1185.7460 1190.3368 1217.1439 1239.5569 1248.4443 1312.3534 1322.3650 1357.9386 1379.3967 1388.8083 1400.0709 1422.6592 1431.5972 1444.0731 1461.9576 1470.3986 1474.5967 1486.2568 1492.6953 1515.9196 1575.4520 1588.2920 1606.9016 1618.6336 2997.0682 3010.3700 3069.7872 3093.7261 3109.7641 3128.0541 3138.8237 3152.3693 3162.3035 3171.5192 3246.5189 3262.0823 4.3958 3.9816 6.0148 3.9030 5.4218 5.1500 7.0656 5.2503 3.7583 6.2223 5.4094 5.6691 3.7741 3.0869 10.0915 2.1071 8.7881 6.3988 9.4849 5.7217 7.1859 5.0786 6.4012 2.8393 4.6466 4.9298 9.2152 11.5114 12.5095 5.3166 11.7067 6.4654 7.8038 9.0767 6.9190 8.4267 2.3359 3.0611 3.8180 8.2898 7.6531 1.5231 2.1139 4.7034 1.1022 1.4968 4.0332 1.2481 5.3565 11.7010 6.5608 1.4348 6.2510 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