Gaussian 09 GINC-KIMIK2025 CBGUSER 000052764 EM64L-G09RevD.01 18-May-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 244.22759999999988 0 1 AuxInfo=1/0/N:17,10,11,12,13,14,18,15,9,5,16,6,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1;s1;s9;s6;s6;s8s11;s8s12;s3;s3s4;s10;s4s15;s5;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11824.inp" -scrdir="/scratch/" chk=000052764.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 000052764 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 8 9 7 5 15 16 16 18 7 19 20 7 11 12 13 14 10 21 22 17 23 24 13 25 14 26 27 28 18 29 33 30 31 32 34 1.782 1.8152 1.248 1.4638 1.3539 1.3546 1.3145 1.3724 1.5354 1.0951 1.0953 1.4543 1.3947 1.395 1.395 1.3949 1.5246 1.0947 1.0951 1.5216 1.095 1.0969 1.3949 1.0864 1.3949 1.0869 1.087 1.0873 1.3751 1.0811 1.0815 1.0947 1.0946 1.0947 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 15 16 3 3 3 7 7 19 7 7 11 2 2 5 1 1 13 1 1 1 10 10 21 9 9 9 17 17 23 6 6 13 6 6 14 8 8 11 8 8 12 3 3 18 3 3 4 10 10 10 30 30 31 4 4 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 9 15 16 16 18 7 19 20 19 20 20 11 12 12 5 6 6 13 14 14 10 21 22 21 22 22 17 23 24 23 24 24 13 25 25 14 26 26 11 27 27 12 28 28 18 29 29 4 33 33 30 31 32 31 32 32 15 34 34 101.7461 125.5689 125.517 108.9142 104.7642 113.6717 107.6262 106.3014 109.2272 110.6007 109.2825 119.9934 119.9955 120.0111 119.5455 120.7173 119.7372 119.9807 120.0223 119.9969 110.5105 109.8414 107.8503 111.0766 110.1456 107.3112 111.0986 111.6434 110.3726 107.4718 108.6851 107.4258 119.9941 121.5994 118.3994 119.9948 121.0589 118.9457 120.0044 121.3008 118.6915 119.9987 121.0346 118.9666 104.0997 123.443 132.4572 111.0624 123.3327 125.6048 110.9946 110.2717 111.0062 108.0758 108.334 108.0518 111.1595 121.2948 127.5456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 15 15 15 16 16 16 5 5 16 16 5 5 15 15 18 18 16 16 3 3 19 19 20 20 11 11 12 12 7 7 12 12 7 7 11 11 1 1 14 14 1 1 13 13 1 1 1 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 6 6 25 25 6 6 26 26 3 3 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 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-179.2802 -59.8714 60.5741 -179.6888 -59.9743 -61.8307 57.9064 177.621 -177.7989 -58.0618 61.6528 -0.0012 179.34 -179.0468 0.2944 0.0012 179.8844 -179.7099 0.1733 0.028 179.9597 -179.873 0.0588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8891 LenP2D= 28202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.77D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00225 0.00258 0.00416 0.00464 0.00753 0.01125 0.01887 0.01921 0.02012 0.02109 0.02147 0.02160 0.02165 0.02188 0.02231 0.02276 0.02338 0.02436 0.02523 0.02937 0.03519 0.03875 0.04701 0.04871 0.04952 0.05122 0.05541 0.05606 0.05619 0.06357 0.08266 0.10081 0.11374 0.12143 0.13317 0.14216 0.15635 0.15864 0.15996 0.16000 0.16009 0.16021 0.16040 0.16077 0.16088 0.16131 0.20126 0.21963 0.22038 0.22247 0.22738 0.23236 0.23382 0.24310 0.24447 0.24709 0.24866 0.25013 0.25945 0.26898 0.28635 0.29082 0.30370 0.30695 0.33888 0.34058 0.34102 0.34234 0.34260 0.34278 0.34293 0.34379 0.34648 0.34838 0.35130 0.35180 0.35535 0.35826 0.35914 0.36027 0.36257 0.37278 0.38124 0.42281 0.43267 0.44866 0.45936 0.46425 0.46592 0.47313 0.49192 0.51404 0.54162 0.62805 0.84536 RFO step: Lambda=-5.40676436D-08. 1 2 0.00150808 0.00000095 0.00000058 0.00000026 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.44523 3.57968 2.38534 2.75437 2.64881 2.64121 2.54204 2.65800 2.93323 2.08983 2.09375 2.82068 2.68695 2.69285 2.67964 2.69085 2.90883 2.08693 2.08672 2.92208 2.09042 2.08973 2.66103 2.07024 2.64853 2.06919 2.06710 2.07028 2.63761 2.05294 2.05624 2.09068 2.08736 2.08988 2.05473 1.81296 2.21440 2.20434 1.86416 1.83520 1.98990 1.89040 1.92013 1.90164 1.89470 1.86286 2.15421 2.06492 2.06406 2.10742 2.12879 2.04694 2.17614 2.02534 2.08153 1.98424 1.89093 1.79918 1.96473 1.93805 1.87672 1.94513 1.92094 1.90179 1.91794 1.91920 1.85672 2.11296 2.10889 2.06134 2.11215 2.06147 2.10956 2.09661 2.10919 2.07737 2.09906 2.09019 2.09394 1.84631 2.13240 2.30394 1.95002 2.13908 2.19407 1.94527 1.93175 1.94205 1.88096 1.88074 1.88039 1.92903 2.11393 2.24020 0.11491 -3.04695 1.33019 -0.86799 -2.85337 1.21611 -2.94707 -0.91696 -1.89646 0.22355 2.25366 -3.12710 -0.01700 -0.00994 3.10016 3.12826 -0.01889 0.01092 -3.13623 -0.00700 3.14036 0.00043 -3.13425 -0.05058 3.09928 -2.16435 0.98550 2.09639 -1.03694 -3.12524 0.00798 0.01644 -3.13353 -3.14154 0.00021 -0.00003 -3.14146 3.14127 -0.00038 -0.00024 3.14129 3.11734 -0.01751 -0.00338 -3.13823 -3.11937 0.02124 0.00312 -3.13945 3.13258 -1.01813 1.01159 -0.99203 1.14044 -3.11302 1.11321 -3.03750 -1.00777 1.06646 -3.12362 -1.03335 -1.06774 1.02537 3.11564 -3.10589 -1.01278 1.07749 0.00186 3.13683 -3.13989 -0.00492 -0.00131 3.14126 3.14034 -0.00027 0.00606 3.14010 -3.09966 0.03438 0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00007 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0.00004 -0.00012 0.00005 0.00007 0.00012 0.00015 -0.00006 -0.00009 -0.00007 -0.00006 -0.00001 0.00002 -0.00008 0.00007 0.00003 -0.00003 -0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00002 -0.00003 -0.00005 0.00009 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00006 0.00085 0.00116 -0.00110 -0.00118 -0.00116 0.00008 0.00010 0.00005 -0.00193 -0.00191 -0.00195 -0.00099 -0.00176 0.00070 -0.00007 0.00074 0.00179 -0.00094 0.00012 0.00075 -0.00034 -0.00029 -0.00023 0.00059 0.00056 0.00063 0.00059 0.00062 0.00059 -0.00012 -0.00009 -0.00012 -0.00009 -0.00009 0.00001 -0.00009 0.00001 0.00012 0.00000 0.00012 0.00000 0.00034 0.00029 0.00003 -0.00003 -0.00028 -0.00026 0.00001 0.00003 0.00028 0.00037 0.00029 0.00050 0.00060 0.00052 0.00032 0.00041 0.00033 -0.00022 -0.00023 -0.00022 -0.00028 -0.00030 -0.00028 -0.00030 -0.00031 -0.00030 0.00001 0.00006 -0.00009 -0.00003 -0.00009 -0.00011 0.00004 0.00002 -0.00027 -0.00033 0.00061 0.00055 3.44538 3.57950 2.38536 2.75438 2.64881 2.64124 2.54208 2.65800 2.93324 2.08983 2.09375 2.82072 2.68699 2.69285 2.67965 2.69082 2.90889 2.08697 2.08675 2.92205 2.09043 2.08976 2.66104 2.07025 2.64856 2.06920 2.06711 2.07028 2.63766 2.05294 2.05625 2.09071 2.08737 2.08990 2.05474 1.81290 2.21445 2.20432 1.86416 1.83520 1.98986 1.89036 1.92015 1.90169 1.89473 1.86283 2.15418 2.06492 2.06409 2.10741 2.12876 2.04699 2.17603 2.02540 2.08159 1.98436 1.89108 1.79912 1.96464 1.93798 1.87667 1.94512 1.92095 1.90171 1.91801 1.91923 1.85669 2.11294 2.10885 2.06139 2.11214 2.06146 2.10958 2.09658 2.10914 2.07745 2.09903 2.09019 2.09397 1.84631 2.13238 2.30393 1.95002 2.13905 2.19410 1.94528 1.93175 1.94209 1.88094 1.88072 1.88038 1.92904 2.11398 2.24015 0.11576 -3.04579 1.32909 -0.86917 -2.85453 1.21619 -2.94697 -0.91690 -1.89839 0.22164 2.25171 -3.12809 -0.01875 -0.00924 3.10009 3.12900 -0.01710 0.00998 -3.13612 -0.00625 3.14002 0.00014 -3.13448 -0.04999 3.09984 -2.16373 0.98610 2.09700 -1.03636 -3.12536 0.00789 0.01632 -3.13362 3.14156 0.00023 -0.00012 -3.14145 3.14140 -0.00038 -0.00012 3.14129 3.11768 -0.01721 -0.00336 -3.13825 -3.11965 0.02098 0.00313 -3.13942 3.13286 -1.01776 1.01188 -0.99153 1.14104 -3.11250 1.11353 -3.03709 -1.00744 1.06624 -3.12385 -1.03357 -1.06802 1.02507 3.11535 -3.10619 -1.01309 1.07719 0.00188 3.13689 -3.13997 -0.00495 -0.00140 3.14115 3.14038 -0.00025 0.00579 3.13977 -3.09905 0.03493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.006721 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.630269e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 8 9 7 5 15 16 16 18 7 19 20 7 11 12 13 14 10 21 22 17 23 24 13 25 14 26 27 28 18 29 33 30 31 32 34 1.8231 1.8943 1.2623 1.4575 1.4017 1.3977 1.3452 1.4066 1.5522 1.1059 1.108 1.4926 1.4219 1.425 1.418 1.4239 1.5393 1.1044 1.1042 1.5463 1.1062 1.1058 1.4082 1.0955 1.4015 1.095 1.0939 1.0955 1.3958 1.0864 1.0881 1.1063 1.1046 1.1059 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 15 16 3 3 3 7 7 19 7 7 11 2 2 5 1 1 13 1 1 1 10 10 21 9 9 9 17 17 23 6 6 13 6 6 14 8 8 11 8 8 12 3 3 18 3 3 4 10 10 10 30 30 31 4 4 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 9 15 16 16 18 7 19 20 19 20 20 11 12 12 5 6 6 13 14 14 10 21 22 21 22 22 17 23 24 23 24 24 13 25 25 14 26 26 11 27 27 12 28 28 18 29 29 4 33 33 30 31 32 31 32 32 15 34 34 103.875 126.8761 126.2992 106.8085 105.1493 114.0126 108.3118 110.0152 108.9557 108.5585 106.734 123.4271 118.3111 118.2618 120.7463 121.9706 117.2812 124.6838 116.0435 119.2627 113.6883 108.3423 103.0853 112.5707 111.042 107.5283 111.4477 110.0615 108.9646 109.8901 109.9619 106.3824 121.0636 120.8305 118.1059 121.0175 118.1137 120.8687 120.127 120.8475 119.0244 120.2672 119.7588 119.974 105.7855 122.1773 132.0061 111.7278 122.5603 125.7111 111.4559 110.6812 111.2712 107.7708 107.7585 107.7382 110.5253 121.1191 128.3542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 15 15 15 16 16 16 5 5 16 16 5 5 15 15 18 18 16 16 3 3 19 19 20 20 11 11 12 12 7 7 12 12 7 7 11 11 1 1 14 14 1 1 13 13 1 1 1 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 6 6 25 25 6 6 26 26 3 3 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 8 8 9 9 9 5 5 5 5 5 5 15 15 15 15 16 16 16 16 16 16 18 18 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 13 14 10 21 22 7 19 20 7 19 20 18 29 18 29 4 33 4 33 3 33 15 34 2 6 2 6 2 6 2 5 2 5 13 25 13 25 14 26 14 26 11 27 11 27 12 28 12 28 17 23 24 17 23 24 17 23 24 30 31 32 30 31 32 30 31 32 8 27 8 27 8 28 8 28 4 34 4 6.5839 -174.5772 76.2144 -49.7319 -163.4863 69.6778 -168.8547 -52.5377 -108.6593 12.8082 129.1252 -179.1696 -0.9738 -0.5696 177.6263 179.2361 -1.0824 0.6256 -179.6928 -0.4013 179.9293 0.0245 -179.579 -2.8981 177.5754 -124.0084 56.4651 120.114 -59.4124 -179.0629 0.4573 0.9417 -179.538 180.0029 0.0121 -0.0018 -179.9926 179.9817 -0.0219 -0.0139 179.9825 178.6103 -1.003 -0.1939 -179.8072 -178.7269 1.217 0.1787 -179.8775 179.4835 -58.3348 57.96 -56.8393 65.3424 -178.3628 63.7824 -174.0359 -57.7411 61.1035 -178.9701 -59.2066 -61.177 58.7494 178.5128 -177.9542 -58.0278 61.7356 0.1068 179.7271 -179.9022 -0.2819 -0.0753 179.9809 179.9283 -0.0154 0.3475 179.9146 -177.5974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22759999999988 AuxInfo=1/0/N:17,10,11,12,13,14,18,15,9,5,16,6,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1;s1;s9;s6;s6;s8s11;s8s12;s3;s3s4;s10;s4s15;s5;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.749337 0.000000 8.214072 2.819644 0.000000 10.343284 4.241717 2.200629 0.000000 6.917198 2.409296 1.463850 3.607807 0.000000 4.571673 2.350858 3.797167 5.842146 2.586080 0.000000 6.025985 1.247953 2.511025 4.440591 1.535433 1.454312 0.000000 1.781963 4.997945 6.466988 8.579994 5.180191 2.789711 4.244023 0.000000 1.815154 7.554321 8.464526 10.637485 7.214513 5.250738 6.637476 2.790542 0.000000 2.749260 7.305834 8.036470 10.136917 6.957374 5.141598 6.419130 3.153793 1.524594 0.000000 4.058182 3.554566 4.407252 6.563237 2.988927 1.394709 2.467423 2.416151 4.525193 4.684720 0.000000 4.058491 2.853607 4.807637 6.702643 3.809790 1.394970 2.467673 2.416040 4.977392 4.762679 2.416069 0.000000 2.757833 4.728779 5.755482 7.925852 4.359674 2.415806 3.746510 1.394964 3.253449 3.701495 1.394906 2.789758 0.000000 2.758359 4.227279 6.067576 8.041696 4.958626 2.416040 3.746728 1.394915 3.857770 3.799735 2.789902 1.394906 2.416069 0.000000 8.675764 3.644299 1.353904 2.266528 2.506311 4.491883 3.378670 6.987479 8.749045 8.095967 5.156079 5.300117 6.396026 6.512729 0.000000 9.314566 3.301723 1.354594 1.314524 2.506335 4.790700 3.378647 7.544448 9.685795 9.328134 5.433291 5.776056 6.819433 7.095579 2.203851 0.000000 4.131303 8.348904 8.646754 10.704288 7.657497 6.223894 7.375227 4.532644 2.511959 1.521632 5.661606 6.027185 4.791346 5.218292 8.559197 9.980440 0.000000 9.986184 4.391691 2.152023 1.372445 3.581398 5.678231 4.420349 8.273472 10.114225 9.448095 6.410859 6.441057 7.694372 7.719577 1.375148 2.128639 9.902061 0.000000 7.228675 2.927438 2.076780 3.894633 1.095126 3.082466 2.159708 5.533568 7.579537 7.518675 3.175018 4.413753 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11.763832 1.105919 12.966239 9.141642 8.913002 3.144972 2.656449 3.112518 2.556117 6.831262 8.919103 4.551297 7.287022 11.425164 1.787013 1.785362 0.000000 9.257547 4.179561 2.185052 2.168474 2.857852 4.983834 3.867408 7.523488 9.672587 10.007704 5.336656 6.112080 6.646437 7.280145 3.287558 1.088117 10.669506 3.245857 2.512623 3.689936 9.003991 10.637841 9.186716 10.805860 4.845591 6.225402 7.131060 8.174075 4.276714 10.053077 11.088505 11.561469 0.000000 11.491255 4.986390 3.295110 2.177490 4.686089 6.840181 5.373559 9.673310 12.128494 12.086873 7.600751 7.722523 8.993560 9.090701 2.239163 3.217492 12.888267 1.087316 5.362880 5.018799 11.744715 13.192639 11.071470 12.643981 7.267101 7.441176 9.649598 9.827940 2.797986 12.489892 13.027901 13.914654 4.238802 0.000000 0.9932727 0.1231196 0.1138369 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8607 LenP2D= 27138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1124.44366884721 -1124.42240535368 0.021263493534 -1124.67104601416 -0.248640660487 -1124.71969382803 -0.048647813871 -1124.78399224124 -0.064298413210 -1124.78759049350 -0.003598252260 -1124.78831097118 -0.000720477672 -1124.78835868626 -0.000047715083 -1124.78837090313 -0.000012216875 -1124.78837028745 0.000000615685 -1124.78836962457 0.000000662879 -1124.78837056351 -0.000000938936 -1124.78837063407 -0.000000070559 -1124.78837068954 -0.000000055476 -1124.78837069164 -0.000000002095 -1124.78837069176 -0.000000000127 -1124.78837069175 0.000000000016 -1124.78837069173 0.000000000021 -1124.78837069 18 1.121485052730e+03 -5.270488792162e+03 1.707388782768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64864407e+00 -1.23516414e+00 9.54356302e-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 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024010908 0.035646393 -0.008202189 -0.014367611 0.011181271 -0.015161102 0.046860712 0.026258063 0.025626674 -0.036260131 -0.000118503 -0.005835691 -0.004608374 -0.010561135 -0.001834376 -0.005065698 -0.005940876 0.005230125 -0.013894378 -0.000104787 -0.001021462 0.003366418 -0.004450388 0.003131118 -0.004232043 -0.019911898 0.001443435 0.002155302 -0.008482300 -0.000180380 0.008421239 -0.006776793 0.011999040 0.005106864 0.007924033 -0.013194026 -0.005136101 -0.002933411 0.013453903 -0.002501996 0.005867288 -0.012837840 0.007746689 -0.025615973 -0.017641781 -0.004984233 0.030875664 0.019265480 0.001322487 -0.005775495 -0.000186871 -0.017559541 -0.026232574 -0.021777552 0.001823502 0.002837606 0.007507327 0.006279164 -0.001577143 0.005195321 -0.002199297 -0.002431238 0.006109807 0.005946238 0.003784189 -0.000311725 -0.006473330 0.005881439 -0.000370609 0.001602517 0.004859660 -0.004934402 -0.004375121 -0.001383667 0.004477992 -0.006150878 0.000951826 -0.002210903 0.005207096 0.000105752 0.003596130 0.005016348 -0.000323678 -0.002810250 0.002197782 -0.002111483 -0.001138416 -0.002179754 -0.003149718 0.006530125 -0.001761245 -0.005661538 -0.003730075 0.007072754 -0.002822778 0.000911357 0.000705438 0.003764119 0.001786086 -0.003091726 -0.003571926 -0.002884271 0.046860712 0.011669956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.81321479231 -1124.81342660141 -0.000211809102 -1124.81342389898 0.000002702426 -1124.81342906589 -0.000005166905 -1124.81345559333 -0.000026527443 -1124.81345544618 0.000000147152 -1124.81345572928 -0.000000283103 -1124.81345582820 -0.000000098912 -1124.81345584674 -0.000000018540 -1124.81345584777 -0.000000001035 -1124.81345584787 -0.000000000100 -1124.81345584786 0.000000000008 -1124.81345584788 -0.000000000018 -1124.81345585 13 1.120160736954e+03 -5.192992039869e+03 1.669509586060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 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 -88.110659 -18.767148 -14.057185 -13.975581 -10.004040 -9.967637 -9.967147 -9.950211 -9.941585 -9.940464 -9.936384 -9.935524 -9.931215 -9.929755 -9.922617 -9.919647 -9.905280 -9.904244 -7.711888 -5.735104 -5.729646 -5.721624 -0.965315 -0.929241 -0.812878 -0.809991 -0.762899 -0.729105 -0.705270 -0.697143 -0.677153 -0.659524 -0.620261 -0.577731 -0.573899 -0.548573 -0.536642 -0.532256 -0.509413 -0.480311 -0.473400 -0.450803 -0.434152 -0.431378 -0.426858 -0.412576 -0.400913 -0.395019 -0.385487 -0.384091 -0.382018 -0.371914 -0.364634 -0.361603 -0.354104 -0.352579 -0.334033 -0.331808 -0.327590 -0.323042 -0.311507 -0.294362 -0.274800 -0.254121 -0.235965 -0.218213 -0.208530 -0.202570 -0.195339 -0.108240 -0.063994 -0.022504 -0.012754 -0.012008 0.009082 0.028037 0.058772 0.069381 0.074924 0.079195 0.086554 0.100715 0.103941 0.111045 0.120552 0.124333 0.127685 0.134960 0.138721 0.147868 0.148262 0.156128 0.159268 0.163479 0.170103 0.175405 0.179981 0.191283 0.198637 0.200135 0.204636 0.220667 0.236701 0.240536 0.243962 0.252625 0.259443 0.264900 0.271101 0.275488 0.282180 0.288815 0.299698 0.303311 0.313050 0.314954 0.318337 0.330412 0.334587 0.341863 0.349486 0.356980 0.357571 0.364527 0.369418 0.372044 0.377695 0.382142 0.389281 0.393151 0.401428 0.402883 0.407777 0.412958 0.430835 0.442345 0.447043 0.457508 0.462323 0.472455 0.485502 0.492669 0.507723 0.518390 0.522706 0.558027 0.584518 0.588867 0.601779 0.612509 0.617451 0.625378 0.626396 0.638606 0.655870 0.675762 0.727437 0.737560 0.754967 0.767304 0.789243 0.807308 0.828407 0.833780 0.837615 0.846699 0.870638 0.884499 0.895357 0.912673 0.921983 0.931012 0.966162 0.982959 1.007260 1.016577 1.025784 1.027584 1.043758 1.050331 1.065156 1.067815 1.086723 1.119056 1.135284 1.141001 1.180307 1.185240 1.206915 1.241265 1.273957 1.309133 1.317250 1.341770 1.432324 1.468044 1.484859 1.662130 5.115070 5.136096 5.247042 7.459535 22.268552 22.415945 22.468275 22.472776 22.498180 22.544151 22.567555 22.579647 22.586787 22.630197 22.640563 22.661334 22.711851 22.764844 31.459846 31.518396 41.532222 191.718026 121.096011 29.116948 22.045608 22.048019 15.955644 15.955777 15.956127 15.957622 15.955862 15.954057 15.953609 15.954170 15.954552 15.954447 15.956360 15.958724 15.957744 15.955988 18.392520 17.452265 17.461109 17.472256 2.568393 1.872516 1.658376 1.848180 1.647966 1.554113 1.608929 1.756487 1.736097 1.698528 1.645272 1.597049 1.656027 1.424583 1.543287 1.460495 1.419421 1.315684 1.358596 1.097748 1.329521 1.282689 1.267791 1.309734 1.194088 1.154350 1.535743 1.544718 1.416140 1.238960 1.587867 1.241770 1.298951 1.460828 1.483252 1.537646 1.336174 1.402131 1.119636 1.790985 1.446631 1.162625 1.814561 2.137799 1.784342 1.915304 1.352967 1.818220 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0.00963 0.00037 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74106 1.22732 0.97821 1.00719 1.08183 0.85749 1.79001 1.80045 1.80465 0.21194 0.21069 0.21000 0.59570 0.72395 0.77809 0.32553 0.67054 0.75365 1.13256 0.85912 0.97868 0.86857 1.26651 1.05463 1.03894 0.37256 0.31283 0.31074 1.15923 0.83106 0.83640 0.66422 0.96846 1.10392 1.01285 0.05125 0.35594 0.11977 1.15987 0.83031 0.89405 0.76227 1.05013 0.88315 0.96005 0.16997 0.27837 0.10895 1.17424 0.81418 0.72780 0.70245 0.78038 0.94113 0.94808 0.05737 0.17399 0.17044 1.17434 0.81391 0.75045 0.46553 0.89532 0.86373 0.85554 -0.10284 -0.02942 0.00844 1.17462 0.81378 0.79002 0.35326 0.91522 0.77713 0.76949 0.04628 0.12152 0.12548 1.17448 0.81396 0.74907 0.64930 0.84855 0.86200 0.84721 -0.00457 0.10200 0.13105 1.17438 0.81420 0.72229 0.77854 0.91997 0.82948 0.87796 0.25790 0.10495 0.18533 1.17430 0.81432 0.72593 0.59455 0.92562 0.83379 0.89522 0.19501 0.01765 0.14722 1.17438 0.81393 0.75020 0.59455 0.92567 0.84935 0.83379 0.04102 0.19019 0.19396 1.17441 0.81400 0.75701 0.55630 0.93115 0.84280 0.82678 0.08284 0.17310 0.18165 1.17433 0.81402 0.74764 0.53808 0.91979 0.86126 0.84665 -0.04848 0.14955 0.17396 1.17436 0.81407 0.75078 0.54931 0.91981 0.85718 0.84260 -0.00457 0.17365 0.17336 1.17436 0.81433 0.76311 0.41853 0.87454 0.85810 0.87061 0.01023 0.24706 0.12941 1.17438 0.81437 0.77685 0.40429 0.84140 0.85028 0.89179 0.12046 0.21221 0.12644 1.17425 0.81439 0.72493 0.68510 0.91172 0.89191 0.89857 0.20302 0.17791 0.18398 1.17438 0.81430 0.76266 0.49093 0.94115 0.82289 0.83729 0.15200 0.22926 0.09733 0.50818 0.24645 0.50757 0.23767 0.51020 0.24383 0.50862 0.22701 0.51379 0.25351 0.51158 0.26177 0.51866 0.24158 0.50885 0.20945 0.51649 0.24659 0.51303 0.23647 0.51148 0.22773 0.51018 0.28187 0.50964 0.26200 0.50993 0.27611 0.51321 0.23389 0.51413 0.23624 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 S O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.231700 -0.195146 -0.103099 -0.097115 -0.490044 0.304995 0.113200 -0.173028 -0.665005 -0.323592 -0.367043 -0.340034 -0.176787 -0.250557 -0.160276 -0.212470 -0.665778 -0.322188 0.245366 0.254759 0.245969 0.264379 0.232701 0.226648 0.239761 0.281700 0.236917 0.250497 0.260793 0.207947 0.228364 0.213952 0.252891 0.249624 0.00000 3.33660723e+00 -1.44979842e+00 3.74629065e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.4808 -3.6850 0.9522 9.2957 -139.3005 -114.0691 -112.7458 0.2272 11.1856 -0.2788 -17.2620 7.9694 9.2927 0.2272 11.1856 -0.2788 251.8825 12.0847 33.0044 -15.5518 -64.8433 -45.9128 -27.4072 7.1003 1.2198 -20.4752 -11665.5544 -1067.5447 -588.4448 180.6816 872.6278 209.4634 169.6117 176.6596 180.9485 -2019.0469 -1975.8022 -264.6403 110.8478 37.1392 95.0509 0 -1124.8134558 3.496E-9 2.648E-5 -12.8339098,5.9250299,6.90888,0.1689323,8.3162406,-0.2072738 C01 [X(C14H16N2O1S1)] 3.3366072 -1.4497984 0.3746291 @ 0.000046752 0.000008452 -0.000005596 -0.000002443 0.000003987 -0.000005276 0.000026741 0.000141506 -0.000029502 -0.000006024 0.000053702 -0.000003942 -0.000002123 -0.000065042 0.000011618 0.000024742 -0.000000187 -0.000024178 -0.000018687 0.000013975 0.000005246 -0.000079629 -0.000001992 0.000022324 -0.000008099 0.000012034 -0.000002535 -0.000021983 -0.000038568 0.000036970 -0.000025111 0.000002424 0.000013834 -0.000015972 0.000007168 -0.000004129 0.000042388 -0.000001331 -0.000002825 0.000031477 0.000000124 -0.000016430 0.000007397 -0.000079561 0.000004062 -0.000014362 -0.000102409 0.000034162 0.000000755 0.000020320 -0.000014259 -0.000031818 -0.000007279 -0.000004073 -0.000004116 -0.000008228 0.000002879 0.000001445 0.000002097 0.000006023 -0.000000992 -0.000009861 0.000010178 0.000009859 0.000003529 -0.000014468 0.000006727 -0.000001990 -0.000013681 0.000008551 0.000013471 -0.000012687 -0.000010834 -0.000008470 -0.000002811 -0.000002983 0.000000129 -0.000005853 0.000010563 0.000004831 0.000005848 0.000001891 0.000004400 0.000003938 0.000013717 0.000023944 -0.000011221 -0.000003858 -0.000002548 0.000014533 -0.000000058 -0.000002769 0.000003978 0.000007932 -0.000004126 0.000009219 0.000009090 0.000025727 -0.000008469 -0.000000937 -0.000007459 -0.000002876 244.22759999999988 AuxInfo=1/0/N:17,10,11,12,13,14,18,15,9,5,16,6,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1;s1;s9;s6;s6;s8s11;s8s12;s3;s3s4;s10;s4s15;s5;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000052764 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22759999999988 0 1 AuxInfo=1/0/N:17,10,11,12,13,14,18,15,9,5,16,6,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1;s1;s9;s6;s6;s8s11;s8s12;s3;s3s4;s10;s4s15;s5;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12752.inp" -scrdir="/scratch/" chk=000052764-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 000052764 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000043 0.088356 0.029619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.5082503479 220 508 220 69 69 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 34 34 34 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 0 244.22759999999988 AuxInfo=1/0/N:17,10,11,12,13,14,18,15,9,5,16,6,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1;s1;s9;s6;s6;s8s11;s8s12;s3;s3s4;s10;s4s15;s5;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.859852 0.000000 8.479106 2.802182 0.000000 10.611171 4.477458 2.270472 0.000000 7.077938 2.450707 1.457550 3.672395 0.000000 4.673224 2.411744 3.881748 6.007298 2.600236 0.000000 6.162722 1.262266 2.524895 4.593172 1.552199 1.492643 0.000000 1.823136 5.100027 6.662966 8.801670 5.274358 2.853563 4.345247 0.000000 1.894285 7.898680 8.996852 11.151615 7.541173 5.521629 6.974542 2.927198 0.000000 2.881090 8.161062 9.085317 11.307313 7.645884 5.825176 7.200024 3.554235 1.539289 0.000000 4.169093 3.710066 4.443358 6.616281 2.993617 1.421872 2.566709 2.449096 4.560065 4.802278 0.000000 4.086890 2.842815 5.029527 7.033934 3.902852 1.424993 2.505212 2.450247 5.371885 5.813403 2.443584 0.000000 2.876938 4.875476 5.851250 8.013683 4.401512 2.463916 3.851927 1.418002 3.161348 3.543988 1.408159 2.823627 0.000000 2.762429 4.244195 6.303425 8.356763 5.060517 2.460328 3.805000 1.423936 4.257710 4.834599 2.820930 1.401540 2.451999 0.000000 9.304697 3.175895 1.401688 2.302874 2.557571 4.690361 3.278741 7.490052 9.899330 9.850643 5.392708 5.679755 6.777369 7.002557 0.000000 9.401368 3.733833 1.397668 1.345188 2.547538 4.889468 3.578805 7.609616 9.887983 10.100588 5.392036 6.003278 6.772991 7.264662 2.247497 0.000000 4.276210 9.300859 9.869320 12.039136 8.449754 6.948685 8.240757 4.905552 2.549727 1.546301 5.754330 7.138852 4.599686 6.254522 10.676307 10.820218 0.000000 10.553117 4.178904 2.230990 1.406554 3.653718 5.894661 4.432430 8.730598 11.154007 11.164600 6.606277 6.853431 8.008407 8.207862 1.395761 2.185602 11.955198 0.000000 6.962249 3.174438 2.088136 3.949197 1.105889 2.838646 2.178880 5.221855 7.284011 7.522299 2.888274 4.183934 4.223611 5.194298 3.416363 2.644692 8.223565 4.284652 0.000000 7.001766 3.150681 2.111282 4.300787 1.107965 2.854466 2.175232 5.250317 7.284110 7.176039 2.918082 4.196989 4.255667 5.214343 2.844680 3.306133 7.892464 4.068958 1.776562 0.000000 2.474788 7.675768 8.529126 10.611868 7.081266 5.275745 6.667197 3.001696 1.104357 2.212229 4.172817 5.340409 2.852517 4.395251 9.538548 9.312405 2.810584 10.732532 6.682910 6.873367 0.000000 2.398923 8.875535 10.044664 12.174771 8.591843 6.522188 7.989376 3.821513 1.104247 2.193029 5.606959 6.263855 4.203669 5.054954 10.968992 10.898121 2.842332 12.211419 8.295736 8.369620 1.781439 0.000000 3.062303 7.301327 8.136029 10.375883 6.717650 5.020187 6.322658 3.144470 2.182039 1.106204 3.998909 5.144720 2.905613 4.357136 8.841698 9.205928 2.186008 10.170926 6.678578 6.180668 2.592950 3.103603 0.000000 3.041726 8.608469 9.747858 11.998953 8.327824 6.363446 7.750180 3.980970 2.167640 1.105837 5.509029 6.157233 4.266205 5.083271 10.415835 10.831310 2.186655 11.763065 8.309819 7.847586 3.108051 2.504602 1.771046 0.000000 5.029489 4.076515 4.062047 6.187207 2.634100 2.195114 2.822120 3.428809 5.086865 5.193986 1.095523 3.447753 2.153276 3.916173 5.090014 4.941978 5.894804 6.250624 2.347802 2.381925 4.552908 6.141494 4.349761 6.010473 0.000000 4.938114 2.486039 5.089276 6.910238 4.212997 2.167968 2.671671 3.449000 6.369429 6.812581 3.428467 1.094970 3.918440 2.176704 5.568470 6.021720 8.178584 6.656930 4.636645 4.641421 6.386563 7.213677 6.148204 7.069073 4.346781 0.000000 3.067959 5.833705 6.464009 8.598329 5.010810 3.445397 4.726307 2.190417 2.659664 2.952799 2.161973 3.917349 1.093861 3.451589 7.436526 7.329492 3.739827 8.649053 4.700048 4.737136 2.142395 3.706556 2.411037 3.871653 2.455010 5.012051 0.000000 2.852251 4.894229 7.196302 9.178628 6.030287 3.451006 4.672540 2.185500 4.624246 5.271059 3.916475 2.167666 3.444991 1.095545 7.815034 8.140714 6.763255 8.992943 6.205685 6.223458 4.934570 5.249593 4.943328 5.327045 5.011694 2.510697 4.360718 0.000000 9.053044 3.151177 2.183297 3.369691 2.865551 4.585358 3.299876 7.274353 9.683987 9.514487 5.325968 5.467270 6.642825 6.751079 1.086370 3.283194 10.386971 2.271080 3.894653 2.865134 9.434579 10.764322 8.472133 9.989557 5.123283 5.333145 7.330982 7.519958 0.000000 4.612779 9.104780 9.416249 11.514597 8.015932 6.751518 7.970278 4.975238 2.829567 2.206029 5.442798 7.126715 4.397428 6.373190 10.305930 10.274735 1.106343 11.528403 7.677349 7.473828 2.641066 3.239230 2.554605 3.114748 5.416174 8.204736 3.389519 7.012656 10.112570 0.000000 5.073612 9.680881 10.142351 12.321884 8.765094 7.412282 8.626785 5.576859 3.511042 2.194900 6.241449 7.656987 5.213651 6.853688 10.844077 11.157497 1.104584 12.142324 8.629907 8.090633 3.835364 3.841862 2.526549 2.522903 6.309041 8.670673 4.401756 7.373980 10.479385 1.786075 0.000000 4.593756 10.190257 10.850044 13.007340 9.416499 7.808550 9.152028 5.542863 2.811549 2.203379 6.639060 7.892484 5.398722 6.891042 11.695665 11.763833 1.105918 12.966239 9.141643 8.913002 3.144972 2.656448 3.112518 2.556117 6.831262 8.919103 4.551296 7.287022 11.425165 1.787013 1.785362 0.000000 9.257547 4.179561 2.185053 2.168474 2.857852 4.983834 3.867408 7.523487 9.672587 10.007704 5.336656 6.112080 6.646438 7.280144 3.287558 1.088118 10.669506 3.245858 2.512623 3.689936 9.003991 10.637841 9.186716 10.805859 4.845591 6.225403 7.131059 8.174074 4.276715 10.053077 11.088505 11.561468 0.000000 11.491255 4.986390 3.295109 2.177490 4.686090 6.840181 5.373559 9.673309 12.128494 12.086873 7.600751 7.722522 8.993560 9.090701 2.239163 3.217492 12.888267 1.087316 5.362880 5.018799 11.744715 13.192639 11.071470 12.643981 7.267101 7.441176 9.649598 9.827939 2.797985 12.489892 13.027901 13.914654 4.238803 0.000000 C14H16N2OS 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 0 244.22759999999988 AuxInfo=1/0/N:17,10,11,12,13,14,18,15,9,5,16,6,8,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:34SO1NN2CC3C3C3CCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2s5s6;s1;s1;s9;s6;s6;s8s11;s8s12;s3;s3s4;s10;s4s15;s5;s5;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9932726 0.1231196 0.1138369 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= 10440 NPrTT= 52428 LenC2= 8607 LenP2D= 27138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1124.45768956775 -1124.39688316075 0.060806407005 -1124.69255081065 -0.295667649901 -1124.73291364310 -0.040362832447 -1124.80845953796 -0.075545894866 -1124.81231820500 -0.003858667034 -1124.81334106187 -0.001022856868 -1124.81340217615 -0.000061114281 -1124.81342481886 -0.000022642711 -1124.81350256160 -0.000077742746 -1124.81350135952 0.000001202079 -1124.81350292611 -0.000001566591 -1124.81350296052 -0.000000034402 -1124.81350302956 -0.000000069043 -1124.81350303222 -0.000000002656 -1124.81350303242 -0.000000000201 -1124.81350303243 -0.000000000017 -1124.81350303248 -0.000000000044 -1124.81350303 18 1.120160390743e+03 -5.192991222819e+03 1.669509078695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907207. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 8.53D+02 2.33D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.91D+02 3.34D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.16D+00 8.07D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.71D-04 3.23D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.02D-07 2.89D-05. 13 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 7.92D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.80D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 497 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.441 9.890 155.126 -9.853 -11.294 119.934 574.775 22.448 300.298 -29.641 -39.997 217.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2055.500S 2017-05-18T07:16:01.000+02:00 -88.11067 -18.76716 -14.05719 -13.97559 -10.00404 -9.96765 -9.96715 -9.95022 -9.94159 -9.94047 -9.93639 -9.93553 -9.93122 -9.92976 -9.92261 -9.91965 -9.90529 -9.90425 -7.71190 -5.73512 -5.72966 -5.72163 -0.96532 -0.92924 -0.81288 -0.80999 -0.76290 -0.72911 -0.70527 -0.69714 -0.67715 -0.65952 -0.62026 -0.57773 -0.57390 -0.54858 -0.53664 -0.53226 -0.50941 -0.48031 -0.47340 -0.45081 -0.43415 -0.43138 -0.42686 -0.41258 -0.40092 -0.39502 -0.38549 -0.38409 -0.38202 -0.37192 -0.36464 -0.36161 -0.35411 -0.35258 -0.33404 -0.33181 -0.32759 -0.32304 -0.31151 -0.29437 -0.27481 -0.25413 -0.23597 -0.21822 -0.20854 -0.20257 -0.19533 -0.10825 -0.06399 -0.02251 -0.01275 -0.01200 0.00908 0.02803 0.05877 0.06936 0.07491 0.07919 0.08655 0.10070 0.10393 0.11103 0.12055 0.12430 0.12765 0.13495 0.13871 0.14784 0.14824 0.15612 0.15926 0.16348 0.17010 0.17538 0.17996 0.19127 0.19863 0.20012 0.20462 0.22061 0.23661 0.24051 0.24394 0.25258 0.25944 0.26489 0.27108 0.27548 0.28216 0.28878 0.29968 0.30327 0.31303 0.31492 0.31831 0.33037 0.33456 0.34182 0.34954 0.35698 0.35757 0.36450 0.36941 0.37202 0.37770 0.38214 0.38923 0.39313 0.40140 0.40285 0.40774 0.41294 0.43083 0.44233 0.44706 0.45750 0.46231 0.47247 0.48549 0.49270 0.50772 0.51841 0.52270 0.55802 0.58450 0.58886 0.60179 0.61252 0.61746 0.62538 0.62639 0.63860 0.65587 0.67575 0.72745 0.73758 0.75497 0.76730 0.78924 0.80733 0.82840 0.83378 0.83763 0.84670 0.87066 0.88450 0.89534 0.91267 0.92200 0.93102 0.96616 0.98295 1.00724 1.01657 1.02577 1.02757 1.04374 1.05032 1.06511 1.06781 1.08670 1.11905 1.13526 1.14097 1.18030 1.18524 1.20689 1.24124 1.27393 1.30908 1.31725 1.34175 1.43228 1.46802 1.48485 1.66212 5.11506 5.13609 5.24701 7.45952 22.26854 22.41595 22.46827 22.47277 22.49817 22.54414 22.56755 22.57964 22.58678 22.63019 22.64057 22.66133 22.71184 22.76483 31.45984 31.51839 41.53221 191.71801 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 S O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.231820 -0.195094 -0.102968 -0.097093 -0.490200 0.304979 0.113105 -0.173142 -0.664957 -0.323654 -0.366993 -0.340127 -0.176694 -0.250605 -0.160239 -0.212468 -0.665767 -0.322205 0.245412 0.254786 0.245956 0.264361 0.232706 0.226658 0.239775 0.281719 0.236882 0.250517 0.260766 0.207941 0.228373 0.213954 0.252864 0.249633 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 S O N N C C C C C C C C C C C C C C 0.231820 -0.195094 -0.102968 -0.097093 0.009999 0.304979 0.113105 -0.173142 -0.154640 0.135710 -0.127218 -0.058408 0.060188 -0.000089 0.100527 0.040395 -0.015499 -0.072572 0.00000 3.39505076e+00 1.34173043e+00 2.24861708e-01 3.19440807e+02 9.88996949e+00 1.55125982e+02 -9.85270851e+00 -1.12941389e+01 1.19933555e+02 -5.0900 -0.0010 -0.0008 -0.0005 4.0621 6.7900 15.2470 23.9421 28.0235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7728 23.4923 27.8241 43.7840 61.4431 73.5089 81.3157 112.7166 133.6170 201.3227 208.7773 221.9718 245.6338 250.2471 287.4017 313.8522 328.9172 386.4693 403.4538 408.9015 460.3364 508.9433 566.5743 613.7107 626.1245 651.2722 663.1216 682.1617 720.5202 723.9769 738.8433 744.2760 763.6480 803.4321 814.2521 841.7774 846.8103 851.3511 878.9071 895.8889 940.6565 966.2856 970.4339 998.9583 1003.6469 1014.9820 1041.4545 1057.1773 1066.2783 1074.4489 1103.1274 1108.4249 1128.0938 1170.2746 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