Gaussian 09 GINC-KIMIK2031 CBGUSER 000292067 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.18939999999992 0 1 AuxInfo=1/0/N:7,5,3,4,12,13,10,6,9,11,8,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30SNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;s8;s8;s2s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5936.inp" -scrdir="/scratch/" chk=000292067.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292067 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 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 6 8 11 29 30 4 5 14 15 6 16 17 7 18 19 20 21 22 23 24 9 10 11 25 12 26 13 13 27 28 1.8238 1.7625 1.4119 1.0085 1.0089 1.5368 1.5351 1.1071 1.107 1.5241 1.1101 1.11 1.5268 1.1079 1.1079 1.1055 1.1057 1.096 1.096 1.096 1.3952 1.395 1.4108 1.0877 1.4014 1.0844 1.4147 1.3919 1.0906 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 11 29 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 1 1 1 4 4 20 5 5 5 22 22 23 1 1 9 8 8 11 8 8 12 2 2 9 10 10 13 11 11 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 29 30 30 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 22 23 24 23 24 24 9 10 10 11 25 25 12 26 26 9 13 13 13 27 27 12 28 28 106.2838 116.9934 117.0013 112.7609 111.2785 110.032 110.0439 109.749 109.7556 105.8379 110.7304 109.5546 109.5619 110.5382 110.5578 105.776 111.6418 109.8953 109.9023 109.7083 109.7124 105.8146 105.7137 110.2635 110.2336 111.5027 111.4837 107.6678 111.67 111.6637 111.1426 107.3984 107.3693 107.3622 114.4134 123.6643 121.9212 118.6321 121.0585 120.3021 118.7243 121.9301 119.3455 119.807 119.8291 120.2689 121.172 119.315 119.5129 119.2781 120.4038 120.3104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 29 29 30 30 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 10 10 1 1 9 9 8 8 25 25 8 8 26 26 2 2 9 9 10 10 27 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 8 8 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 20 21 9 10 9 13 9 13 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 11 25 11 25 12 26 12 26 2 13 2 13 13 27 13 27 12 28 12 28 11 28 11 28 179.3424 -60.0094 58.7333 -179.1884 1.2017 -160.2489 23.2846 -21.9295 161.6039 -179.9952 57.8297 -57.7905 58.1366 -64.0385 -179.6587 -58.1104 179.7145 64.0942 -179.9939 -58.0271 58.0292 -57.9615 64.0054 -179.9383 57.9542 179.921 -64.0227 179.9876 60.1503 -60.2217 -58.4142 -178.2514 61.3765 58.3669 -61.4704 178.1576 -60.139 60.1284 179.9881 177.7865 -61.946 57.9137 61.9471 -177.7854 -57.9257 -179.9998 0.9864 -0.3824 -179.3961 179.8269 -0.2569 0.2454 -179.8384 -175.8817 0.5691 3.1397 179.5905 -0.2987 179.832 179.7829 -0.0864 175.8241 -3.1769 -0.6259 -179.627 0.49 179.492 -179.641 -0.6389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 5864 LenP2D= 18827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.58D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00301 0.00402 0.00411 0.00467 0.00645 0.01326 0.01531 0.01814 0.01927 0.01953 0.02035 0.02057 0.02103 0.02124 0.02138 0.02246 0.03459 0.03501 0.03611 0.04782 0.04826 0.04884 0.05055 0.05157 0.05497 0.05559 0.08218 0.08324 0.08371 0.10661 0.12122 0.12208 0.12231 0.13644 0.15623 0.15884 0.16000 0.16000 0.16001 0.16005 0.16011 0.16022 0.16091 0.17225 0.21891 0.21914 0.22020 0.22160 0.22527 0.23471 0.23998 0.25006 0.25228 0.27564 0.28844 0.28949 0.29479 0.30062 0.32321 0.32597 0.32702 0.32825 0.32845 0.32912 0.32972 0.33083 0.33372 0.34130 0.34193 0.34250 0.34748 0.35111 0.35423 0.35698 0.40856 0.41739 0.43739 0.44762 0.45423 0.46110 0.46203 0.46802 0.48411 RFO step: Lambda=-9.68284658D-08. 1 2 3 0.00150379 0.00000300 0.00000000 0.00002018 0.00002018 0.00002018 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 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 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 3.57576 3.47529 2.64040 1.91855 1.91882 2.92497 2.92200 2.09756 2.09742 2.90670 2.09409 2.09405 2.91776 2.09555 2.09565 2.08678 2.08676 2.09075 2.09085 2.08903 2.67190 2.67621 2.68722 2.07350 2.67385 2.06486 2.69642 2.65930 2.07186 2.07225 1.79574 2.10683 2.11090 2.06545 1.96783 1.91184 1.91130 1.90602 1.90584 1.85775 1.95255 1.90967 1.90970 1.91339 1.91242 1.86399 1.96884 1.90544 1.90512 1.91316 1.91220 1.85561 1.90122 1.88828 1.89114 1.93707 1.93628 1.90863 1.93695 1.93771 1.94515 1.87878 1.88130 1.88122 2.02073 2.15801 2.10445 2.10274 2.09389 2.08655 2.07031 2.12351 2.08937 2.10217 2.10343 2.07758 2.12303 2.07842 2.08173 2.08825 2.09328 2.10165 -3.11181 -1.00438 1.06319 3.09866 -0.04480 -3.14062 -0.00066 0.00125 3.14121 3.14095 1.01707 -1.01956 1.01468 -1.10920 3.13735 -1.01658 -3.14046 1.10609 3.13587 -1.01580 1.00582 -1.01776 1.11376 3.13538 1.00713 3.13865 -1.12292 3.13315 1.05593 -1.06979 -1.02830 -3.10551 1.05195 1.01204 -1.06517 3.09229 -1.04561 1.04322 3.14061 3.11040 -1.08395 1.01344 1.08044 -3.11391 -1.01652 3.13865 -0.00529 -0.00114 3.13810 -3.13980 -0.00002 -0.00015 3.13963 -3.14157 0.00164 0.00236 -3.13762 0.00096 3.14125 -3.13886 0.00143 -3.14082 0.00057 -0.00084 3.14056 -0.00046 3.14133 -3.14074 0.00105 -0.00010 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 -0.00026 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00011 0.00001 0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 0.00004 0.00005 0.00004 0.00013 0.00016 -0.00010 0.00005 -0.00002 0.00006 -0.00001 0.00006 0.00000 0.00004 0.00006 -0.00021 -0.00015 -0.00007 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00006 0.00003 0.00005 -0.00008 -0.00010 0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00009 0.00026 0.00029 -0.00020 -0.00020 -0.00022 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00017 0.00008 -0.00025 0.00009 -0.00009 0.00000 0.00018 -0.00013 -0.00005 -0.00005 -0.00005 0.00010 -0.00004 -0.00002 0.00006 -0.00007 0.00000 0.00007 0.00067 0.00064 0.00069 -0.00032 -0.00031 0.00086 0.00088 -0.00102 -0.00100 0.00012 0.00016 0.00008 0.00014 0.00018 0.00010 0.00013 0.00016 0.00008 0.00002 0.00005 0.00002 0.00002 0.00004 0.00002 0.00001 0.00003 0.00001 0.00023 -0.00003 0.00053 0.00026 0.00000 0.00055 0.00019 -0.00007 0.00048 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00032 0.00003 0.00008 -0.00002 -0.00003 -0.00015 0.00005 -0.00001 -0.00002 0.00028 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00005 -0.00008 -0.00003 0.00007 0.00002 -0.00010 0.00000 0.00004 0.00000 -0.00001 -0.00003 -0.00017 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00012 -0.00004 0.00003 0.00008 0.00003 0.00003 -0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00005 0.00012 -0.00009 0.00002 0.00004 -0.00010 0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00005 0.00003 0.00004 0.00001 -0.00005 0.00016 -0.00011 -0.00005 -0.00004 -0.00004 0.00008 0.00008 0.00010 -0.00018 0.00009 -0.00011 0.00002 0.00002 -0.00001 0.00000 0.00107 0.00114 0.00112 -0.00167 -0.00211 -0.00039 -0.00018 -0.00003 0.00018 0.00008 0.00009 0.00007 0.00009 0.00010 0.00007 0.00007 0.00008 0.00005 0.00005 0.00001 0.00008 0.00002 -0.00002 0.00005 0.00005 0.00002 0.00008 0.00062 0.00063 0.00065 0.00054 0.00056 0.00057 0.00064 0.00065 0.00067 0.00005 0.00004 0.00004 0.00009 0.00008 0.00008 0.00005 0.00004 0.00004 -0.00040 -0.00036 0.00003 0.00008 0.00040 0.00029 -0.00007 -0.00018 0.00022 0.00001 0.00017 -0.00004 0.00007 -0.00001 0.00018 0.00010 -0.00022 -0.00010 -0.00001 0.00011 -0.00003 -0.00015 0.00005 -0.00007 -0.00081 -0.00023 0.00010 0.00000 -0.00001 -0.00017 0.00006 0.00000 0.00000 0.00039 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00005 0.00012 -0.00003 0.00007 -0.00012 0.00006 0.00004 0.00006 -0.00001 0.00001 -0.00012 -0.00008 -0.00004 0.00012 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00008 0.00000 -0.00006 0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00005 0.00021 0.00017 0.00030 -0.00016 -0.00030 -0.00020 -0.00002 0.00000 -0.00005 0.00000 0.00005 0.00004 0.00021 0.00008 -0.00030 0.00025 -0.00020 -0.00005 0.00014 -0.00017 0.00003 0.00004 0.00005 -0.00008 0.00004 -0.00013 0.00008 -0.00005 -0.00002 0.00007 0.00175 0.00178 0.00181 -0.00198 -0.00242 0.00047 0.00070 -0.00105 -0.00082 0.00021 0.00025 0.00015 0.00023 0.00027 0.00016 0.00019 0.00024 0.00013 0.00007 0.00006 0.00009 0.00004 0.00003 0.00006 0.00007 0.00005 0.00009 0.00085 0.00061 0.00118 0.00080 0.00056 0.00113 0.00083 0.00058 0.00115 0.00005 0.00003 0.00004 0.00008 0.00006 0.00007 0.00005 0.00002 0.00003 -0.00041 -0.00037 0.00002 0.00005 0.00042 0.00026 -0.00004 -0.00020 0.00021 -0.00001 0.00018 -0.00005 0.00005 -0.00004 0.00021 0.00012 -0.00020 -0.00011 0.00002 0.00011 -0.00005 -0.00014 0.00004 -0.00005 3.57495 3.47506 2.64050 1.91855 1.91881 2.92479 2.92206 2.09757 2.09742 2.90709 2.09410 2.09403 2.91778 2.09554 2.09565 2.08682 2.08679 2.09077 2.09086 2.08902 2.67196 2.67633 2.68719 2.07357 2.67373 2.06493 2.69646 2.65935 2.07185 2.07226 1.79562 2.10675 2.11086 2.06558 1.96781 1.91182 1.91132 1.90603 1.90583 1.85777 1.95249 1.90967 1.90978 1.91338 1.91235 1.86405 1.96887 1.90541 1.90511 1.91316 1.91217 1.85566 1.90143 1.88845 1.89144 1.93691 1.93598 1.90843 1.93693 1.93771 1.94510 1.87878 1.88135 1.88126 2.02094 2.15809 2.10415 2.10300 2.09369 2.08649 2.07045 2.12333 2.08940 2.10221 2.10348 2.07750 2.12308 2.07830 2.08181 2.08820 2.09326 2.10172 -3.11007 -1.00260 1.06500 3.09667 -0.04722 -3.14015 0.00004 0.00020 3.14039 3.14116 1.01733 -1.01942 1.01490 -1.10893 3.13751 -1.01639 -3.14022 1.10622 3.13594 -1.01574 1.00591 -1.01771 1.11379 3.13544 1.00720 3.13870 -1.12283 3.13400 1.05654 -1.06862 -1.02749 -3.10495 1.05308 1.01287 -1.06459 3.09344 -1.04556 1.04325 3.14065 3.11049 -1.08388 1.01351 1.08049 -3.11388 -1.01649 3.13825 -0.00566 -0.00112 3.13815 -3.13938 0.00024 -0.00019 3.13943 -3.14136 0.00162 0.00254 -3.13766 0.00101 3.14121 -3.13865 0.00155 -3.14102 0.00047 -0.00082 3.14067 -0.00051 3.14119 -3.14070 0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000016 0.007856 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.804340e-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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 6 8 11 29 30 4 5 14 15 6 16 17 7 18 19 20 21 22 23 24 9 10 11 25 12 26 13 13 27 28 1.8922 1.839 1.3972 1.0153 1.0154 1.5478 1.5463 1.11 1.1099 1.5382 1.1081 1.1081 1.544 1.1089 1.109 1.1043 1.1043 1.1064 1.1064 1.1055 1.4139 1.4162 1.422 1.0973 1.4149 1.0927 1.4269 1.4072 1.0964 1.0966 -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 = 0.0001|-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 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 6 11 11 29 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 1 1 1 4 4 20 5 5 5 22 22 23 1 1 9 8 8 11 8 8 12 2 2 9 10 10 13 11 11 12 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 29 30 30 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 22 23 24 23 24 24 9 10 10 11 25 25 12 26 26 9 13 13 13 27 27 12 28 28 102.8881 120.7125 120.9456 118.3419 112.7486 109.5403 109.5092 109.2071 109.1964 106.441 111.8727 109.4162 109.4176 109.6291 109.5734 106.799 112.8064 109.1738 109.1551 109.6162 109.5609 106.3188 108.932 108.1907 108.3541 110.9857 110.9407 109.3564 110.9788 111.0228 111.4489 107.6464 107.7905 107.7861 115.7792 123.6449 120.5758 120.4783 119.9712 119.5504 118.6201 121.668 119.7119 120.4455 120.5176 119.0368 121.6409 119.0849 119.2741 119.648 119.9361 120.4159 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 29 29 30 30 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 1 1 10 10 1 1 9 9 8 8 25 25 8 8 26 26 2 2 9 9 10 10 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 8 8 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 20 21 9 10 9 13 9 13 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 11 25 11 25 12 26 12 26 2 13 2 13 13 27 13 27 12 28 12 28 11 28 11 -178.2937 -57.5469 60.9165 177.5399 -2.5666 -179.9442 -0.0378 0.0718 179.9782 179.9634 58.2739 -58.4167 58.1367 -63.5527 179.7567 -58.2458 -179.9352 63.3742 179.672 -58.2011 57.6292 -58.3132 63.8137 179.6439 57.7045 179.8314 -64.3383 179.5161 60.5004 -61.2946 -58.917 -177.9326 60.2723 57.9858 -61.0298 177.1752 -59.9093 59.7722 179.9435 178.213 -62.1055 58.0658 61.9048 -178.4137 -58.2424 179.8314 -0.3032 -0.0655 179.7998 -179.8974 -0.0012 -0.0089 179.8873 -179.9986 0.0937 0.1355 -179.7723 0.055 179.9802 -179.8433 0.0819 -179.9558 0.0329 -0.0482 179.9406 -0.0263 179.9851 -179.9513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.18939999999992 AuxInfo=1/0/N:7,5,3,4,12,13,10,6,9,11,8,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30SNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;s8;s8;s2s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.096802 0.000000 4.093742 9.059241 0.000000 2.674856 7.748185 1.536762 0.000000 5.203352 10.283613 1.535139 2.535855 0.000000 1.823833 6.558443 2.518451 1.524089 3.884673 0.000000 6.561059 11.581724 2.533133 3.896582 1.526838 5.051578 0.000000 1.762492 3.705171 5.385846 4.175606 6.688385 2.869739 7.917951 0.000000 2.661872 2.442180 6.635050 5.307625 7.843429 4.153568 9.150624 1.395174 0.000000 2.788964 4.219615 5.507990 4.607274 6.959981 3.103842 7.998636 1.395022 2.439429 0.000000 3.990246 1.411909 7.798461 6.564673 9.090157 5.281198 10.330832 2.413160 1.410827 2.809375 0.000000 4.067281 3.710498 6.863621 6.007812 8.336603 4.499886 9.324821 2.406045 2.806584 1.401383 2.421733 0.000000 4.551961 2.445799 7.898483 6.863574 9.309271 5.424674 10.409249 2.792488 2.450282 2.433229 1.414693 1.391914 0.000000 4.421275 9.177988 1.107102 2.180113 2.175060 2.752764 2.764658 5.517647 6.811696 5.471221 7.888277 6.765426 7.869880 0.000000 4.421184 9.209490 1.107044 2.180221 2.175102 2.752715 2.764680 5.523710 6.821820 5.473416 7.900696 6.770754 7.878712 1.766409 0.000000 2.836770 7.815385 2.176254 1.110142 2.761428 2.177715 4.183522 4.432528 5.421821 5.032619 6.727370 6.411670 7.154974 2.540966 3.096069 0.000000 2.836576 7.852551 2.176265 1.110031 2.761184 2.177880 4.183459 4.440277 5.434652 5.035383 6.742139 6.417707 7.165026 3.095981 2.541536 1.770494 0.000000 5.283942 10.328230 2.177539 2.766986 1.107908 4.181125 2.167859 6.846440 7.915541 7.243323 9.202387 8.626590 9.520190 2.538987 3.093394 2.528107 3.085231 0.000000 5.283906 10.356317 2.177599 2.767096 1.107868 4.181189 2.167882 6.851415 7.924322 7.245113 9.213125 8.630914 9.527617 3.093414 2.539254 3.085785 2.528028 1.767438 0.000000 2.438245 6.720735 2.787312 2.186340 4.212599 1.105481 5.211604 3.078718 4.402327 3.006489 5.387984 4.322749 5.356682 3.116218 2.560949 3.106898 2.548558 4.752343 4.408142 0.000000 2.437976 6.676640 2.787680 2.186246 4.212797 1.105672 5.211947 3.067379 4.386036 3.002366 5.369213 4.314241 5.343339 2.561305 3.116778 2.547534 3.106963 4.407974 4.752603 1.785085 0.000000 6.811301 11.745116 2.804417 4.229103 2.183620 5.217467 1.095968 8.058521 9.331419 8.024762 10.455043 9.307650 10.443978 3.128592 2.582164 4.757447 4.416546 3.092254 2.537717 5.142912 5.441276 0.000000 6.811179 11.720212 2.804252 4.228895 2.183566 5.217274 1.096001 8.054141 9.323812 8.023003 10.445431 9.303500 10.437058 2.581917 3.128368 4.416210 4.757186 2.537593 3.092231 5.440548 5.143017 1.766552 0.000000 7.378511 12.450830 3.491405 4.706543 2.177050 5.985597 1.095979 8.829030 10.011488 8.997476 11.238493 10.343420 11.389015 3.774470 3.774614 4.859747 4.859667 2.504123 2.504243 6.193320 6.193524 1.766204 1.766150 0.000000 2.767968 2.677425 6.861169 5.417193 7.916869 4.509316 9.313346 2.166867 1.087669 3.425463 2.173007 3.894206 3.436973 7.132250 7.146642 5.392723 5.411724 7.894712 7.907750 4.890164 4.868383 9.566593 9.555668 10.092816 0.000000 2.995818 5.303627 4.791315 4.144056 6.299698 2.629674 7.205274 2.173026 3.428195 1.084367 3.893593 2.151551 3.406324 4.672068 4.667742 4.695197 4.691340 6.670440 6.667563 2.372232 2.380984 7.174838 7.177374 8.241991 4.330454 0.000000 4.943247 4.591351 7.244149 6.584658 8.760916 5.061026 9.609431 3.393813 3.897213 2.156391 3.411119 1.090641 2.150022 7.049464 7.052942 7.060103 7.064065 9.118194 9.121051 4.755893 4.750743 9.518351 9.515481 10.664851 4.984829 2.466801 0.000000 5.636717 2.682416 8.918547 7.926787 10.350817 6.469642 11.413511 3.877515 3.434623 3.415146 2.175426 2.153898 1.085070 8.850563 8.862142 8.223877 8.236708 10.573940 10.583768 6.353777 6.337267 11.419973 11.410722 12.409506 4.336036 4.297442 2.476856 0.000000 5.971749 1.008468 9.859296 8.595810 11.128455 7.344131 12.390200 4.475787 3.314587 4.773134 2.074378 4.006175 2.628628 9.962448 9.939483 8.724241 8.698103 11.221651 11.201334 7.407650 7.438394 12.500914 12.518956 13.285761 3.641203 5.839587 4.723118 2.457744 0.000000 5.129276 1.008856 9.197272 7.802960 10.323475 6.750883 11.687583 4.002470 2.622270 4.774775 2.074770 4.485501 3.321345 9.409325 9.388668 7.817748 7.792834 10.328631 10.309848 6.964660 6.992312 11.882015 11.898149 12.500349 2.445254 5.847455 5.435689 3.650828 1.679891 0.000000 2.6224307 0.2088821 0.1946888 -9.89621 -9.89498 -9.88997 -9.88845 -9.88843 -9.88595 -9.88473 -9.87615 -7.67560 -5.69891 -5.69287 -5.68474 -0.83786 -0.77684 -0.74387 -0.71486 -0.68330 -0.65983 -0.63650 -0.59116 -0.54900 -0.54054 -0.52078 -0.51545 -0.46614 -0.45593 -0.43097 -0.42393 -0.39876 -0.39402 -0.38739 -0.37624 -0.37188 -0.35312 -0.34480 -0.33552 -0.32680 -0.31302 -0.31199 -0.29580 -0.29185 -0.27825 -0.27536 -0.27266 -0.26756 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0.000000 2.850554 2.682853 7.064787 5.644356 8.205584 4.614206 9.590049 2.180175 1.097251 3.450147 2.182919 3.910526 3.449924 7.320341 7.279143 5.692676 5.639044 8.238268 8.196243 4.890599 4.943593 9.783324 9.819136 10.408223 0.000000 3.068190 5.345297 4.732427 4.123959 6.263162 2.611490 7.158232 2.196438 3.456866 1.092678 3.948063 2.174533 3.445516 4.585112 4.595851 4.677635 4.686170 6.639792 6.645813 2.338318 2.323067 7.111444 7.104641 8.210298 4.364502 0.000000 5.045444 4.614136 7.188243 6.600555 8.728813 5.072194 9.535160 3.426781 3.909659 2.170786 3.441302 1.096380 2.165931 6.965223 6.953110 7.105514 7.091488 9.115855 9.105541 4.713238 4.735642 9.402256 9.410927 10.610807 5.006905 2.489488 0.000000 5.764412 2.695579 8.963002 8.039733 10.444535 6.533497 11.462569 3.928461 3.451136 3.455288 2.190933 2.178382 1.096589 8.872983 8.837190 8.395380 8.355716 10.720085 10.687938 6.326349 6.376101 11.405869 11.435329 12.489031 4.359364 4.345355 2.498551 0.000000 6.133657 1.015255 10.031394 8.822661 11.378314 7.478054 12.603072 4.562094 3.369736 4.851921 2.105236 4.061255 2.664279 10.096395 10.046286 9.008845 8.951362 11.522787 11.474797 7.455870 7.519015 12.653404 12.696971 13.540820 3.695211 5.926611 4.773664 2.474928 0.000000 5.253414 1.015395 9.405738 8.046114 10.619339 6.883073 11.961295 4.069442 2.663713 4.852290 2.107703 4.553235 3.376514 9.585683 9.533886 8.120257 8.058218 10.675147 10.623567 7.011727 7.075272 12.098041 12.143829 12.817896 2.465177 5.933520 5.507857 3.708204 1.743718 0.000000 2.4556506 0.2027208 0.1884430 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 5831 LenP2D= 18616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.51D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -881.088307368728 -881.184918651912 -0.096611283184 -881.418981538151 -0.234062886239 -881.414423821045 0.004557717107 -881.427517360032 -0.013093538987 -881.428331510964 -0.000814150932 -881.428344308004 -0.000012797041 -881.428348637201 -0.000004329197 -881.428191901003 0.000156736199 -881.428191845501 0.000000055501 -881.428191989548 -0.000000144047 -881.428192128361 -0.000000138813 -881.428192133713 -0.000000005352 -881.428192133789 -0.000000000076 -881.428192133817 -0.000000000028 -881.428192133807 0.000000000009 -881.428192134 16 8.783398404583e+02 -3.720447564836e+03 1.134745309831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33179081e-01 -2.09935125e-01 3.51390334e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009311021 0.029469140 0.006156248 0.006563698 -0.005438389 0.004669163 0.000491426 0.003672738 0.000734397 0.006902663 -0.001237451 -0.000391896 0.000735947 0.000678857 0.000110988 0.003089103 -0.012033768 -0.002612748 0.006090861 0.001319219 0.000221678 0.000224047 -0.001061335 0.000696818 -0.013753173 -0.003184202 -0.000987766 0.001126566 -0.010839783 -0.002493143 -0.011648937 0.011247871 -0.002276417 0.001086265 -0.009596490 -0.000969423 -0.003837469 0.001504984 -0.000001362 0.000134185 0.000392078 -0.002024791 0.000127555 -0.000475304 0.002053176 -0.001099907 -0.001929746 -0.000339351 -0.001105914 -0.001859670 -0.000303369 -0.000884599 0.000049720 -0.001025723 -0.000889670 -0.000380959 0.001002910 0.000991648 0.000856441 0.001095036 0.000939168 0.001341019 -0.000530352 -0.000867126 -0.004702956 0.004839119 -0.000940638 -0.002477554 -0.006251884 0.006220113 0.002591728 0.000492480 0.000717339 0.005528440 0.000848875 0.005543808 -0.002725054 -0.000546418 -0.000367343 -0.003745360 -0.000614403 -0.007206976 -0.002178128 -0.000748761 -0.010313118 -0.006468510 -0.002031555 0.002619455 0.011682423 0.001228474 0.029469140 0.005439725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.437784508491 -881.437798031744 -0.000013523253 -881.437797683694 0.000000348050 -881.437798222593 -0.000000538899 -881.437798234189 -0.000000011595 -881.437798240067 -0.000000005879 -881.437798240185 -0.000000000118 -881.437798240212 -0.000000000027 -881.437798240188 0.000000000023 -881.437798240 9 8.777029631561e+02 -3.693884288207e+03 1.121906270218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -88.073702 -14.002406 -9.945477 -9.927198 -9.921067 -9.897547 -9.897535 -9.892644 -9.891127 -9.890947 -9.889270 -9.887491 -9.880927 -7.675022 -5.698391 -5.693241 -5.684197 -0.834476 -0.761962 -0.734335 -0.704839 -0.675331 -0.655182 -0.631963 -0.587584 -0.545903 -0.539087 -0.517746 -0.516629 -0.467931 -0.455044 -0.428472 -0.424781 -0.391971 -0.391236 -0.383930 -0.372429 -0.366703 -0.350047 -0.342680 -0.333298 -0.325199 -0.310518 -0.309055 -0.297279 -0.286933 -0.278400 -0.276494 -0.272601 -0.265547 -0.232851 -0.174352 -0.164198 -0.024124 -0.007187 0.012050 0.038890 0.062094 0.086126 0.095207 0.102473 0.110836 0.114076 0.123202 0.135849 0.137212 0.146287 0.150036 0.162227 0.164023 0.174224 0.177356 0.182533 0.187238 0.194539 0.196749 0.209829 0.218297 0.224335 0.238232 0.242362 0.248245 0.261597 0.274417 0.287665 0.291869 0.296016 0.296604 0.305149 0.305493 0.312311 0.341487 0.343525 0.349348 0.361693 0.364426 0.373779 0.375302 0.389343 0.410972 0.417089 0.419814 0.423598 0.428576 0.434588 0.438143 0.443957 0.452977 0.471582 0.480391 0.492458 0.499001 0.504372 0.525387 0.536273 0.579203 0.616170 0.620110 0.639504 0.654372 0.675377 0.691952 0.698274 0.765870 0.791441 0.846061 0.862611 0.881568 0.905008 0.915197 0.931899 0.955578 0.965436 0.986023 0.992407 0.998791 1.007823 1.030573 1.046947 1.079897 1.082010 1.089719 1.124762 1.136374 1.137040 1.145080 1.169037 1.190318 1.200445 1.275803 1.308670 1.337629 1.408417 1.461998 1.476565 5.147378 5.174708 5.322501 7.492926 22.289780 22.494453 22.556988 22.574206 22.582246 22.623259 22.658253 22.661671 22.675720 22.705974 22.788875 31.497649 191.754743 121.096043 22.047181 15.958153 15.956304 15.957332 15.957490 15.956355 15.958466 15.954455 15.958898 15.955415 15.955200 15.957707 18.392416 17.451847 17.460335 17.472846 1.845780 1.606843 1.425690 1.594782 1.516497 1.658543 1.683346 1.659882 1.479658 1.442718 1.515410 1.300585 1.327263 1.347697 0.838307 1.433014 0.920836 1.293757 1.349709 1.191875 1.159000 1.381390 1.015219 1.029715 1.247545 1.432185 1.386754 1.084195 1.206443 1.030622 1.573878 1.252369 1.766954 1.237692 1.659762 1.509122 1.411977 1.586028 1.830678 2.361205 1.259004 0.994871 1.077199 1.051538 1.168619 1.698923 1.223655 1.092262 1.190682 1.257133 1.180171 0.918748 1.263512 1.445440 0.881094 1.193191 1.386721 1.461579 1.174767 1.406920 1.246454 1.038276 1.237244 1.695047 1.378875 1.316036 1.204337 1.235962 1.238774 1.140319 1.445582 1.125852 1.228298 1.178967 1.785575 1.412038 1.397475 1.911986 1.511658 1.780816 1.463298 2.040268 2.217633 1.381398 2.066570 1.576557 1.959778 2.192255 2.327583 2.369271 2.283642 1.349069 2.773346 1.462772 1.817460 2.249018 2.007659 2.143326 2.396167 2.204370 3.085631 2.606668 2.411267 2.392438 2.422031 2.253287 2.595116 2.613756 2.982734 2.704293 2.675481 2.982876 3.139514 3.127132 2.948397 2.879315 3.101467 3.042267 3.112167 2.404733 3.014675 3.014874 2.589634 2.581778 3.008493 2.780071 2.592594 2.562030 2.563485 2.542974 2.564850 2.567064 2.691869 2.660990 2.759152 3.324261 2.819855 3.098853 13.842047 13.879054 13.874803 29.793985 57.410311 57.414039 57.406752 57.409736 57.407763 57.398846 57.392523 57.381240 57.372833 57.397027 57.381699 80.071035 495.294237 8.777029631561D+02 PT1103.400S 2018-04-10T11:10:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.219352 -0.650881 -0.345756 -0.347648 -0.352552 -0.722238 -0.706029 -0.142180 -0.439091 -0.209595 0.443321 -0.221503 -0.418528 0.190740 0.190308 0.215835 0.214910 0.197543 0.197259 0.262036 0.263549 0.213134 0.213323 0.220328 0.243542 0.246701 0.221622 0.227633 0.287134 0.287731 0.00000 -9.89755 -9.89754 -9.89264 -9.89113 -9.89095 -9.88927 -9.88749 -9.88093 -7.67502 -5.69839 -5.69324 -5.68420 -0.83448 -0.76196 -0.73433 -0.70484 -0.67533 -0.65518 -0.63196 -0.58758 -0.54590 -0.53909 -0.51775 -0.51663 -0.46793 -0.45504 -0.42847 -0.42478 -0.39197 -0.39124 -0.38393 -0.37243 -0.36670 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74104 1.22735 0.97796 1.00755 1.07410 0.87406 1.78829 1.79616 1.81095 0.21215 0.21156 0.20935 0.57386 0.66718 0.85490 0.29893 0.57322 0.93478 1.15902 0.83143 0.80972 0.75537 0.95545 0.98135 1.22009 0.20110 0.22921 0.56015 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34.3954 -27.4605 29.4595 -46.6680 -1157.0236 -1239.3705 -139.4511 19.1798 5.7393 24.9562 0 -881.4377982 4.754E-9 3.32E-5 12.8563642,-3.0071476,-9.8492166,-4.0693955,-1.3288557,1.7733137 C01 [X(C11H17N1S1)] -0.3456491 -0.1319036 0.021182 @ 0.000076129 -0.000049727 -0.000036675 -0.000035925 0.000040671 -0.000020718 -0.000050285 0.000004310 -0.000003322 0.000124761 0.000017706 0.000002782 0.000009825 0.000022542 0.000006453 -0.000177255 0.000045688 0.000020588 0.000020541 -0.000011399 0.000001398 0.000056661 0.000057858 0.000034712 -0.000011295 -0.000090877 -0.000026496 -0.000078336 -0.000054581 -0.000015728 -0.000021007 0.000033701 0.000017805 0.000034035 0.000027042 0.000004721 0.000004995 -0.000015158 -0.000002646 -0.000001815 -0.000000950 0.000000892 0.000000558 0.000001075 0.000003944 0.000001071 -0.000002127 -0.000004700 -0.000002913 -0.000007168 -0.000003153 -0.000001560 -0.000010316 -0.000002433 0.000001629 -0.000006030 0.000000346 -0.000003458 -0.000003543 0.000005291 0.000020092 -0.000009364 -0.000003841 -0.000006640 -0.000003890 0.000005954 -0.000004527 -0.000005881 0.000002819 -0.000009317 0.000001221 0.000002680 0.000010116 0.000020032 0.000002388 0.000015122 0.000003938 0.000002025 0.000010048 0.000001241 0.000005086 -0.000003063 0.000005854 -0.000000561 0.000008644 -0.000007250 -0.000000862 0.000013168 -0.000004619 0.000001253 178.18939999999992 AuxInfo=1/0/N:7,5,3,4,12,13,10,6,9,11,8,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30SNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;s8;s8;s2s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000292067 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H17NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.18939999999992 0 1 AuxInfo=1/0/N:7,5,3,4,12,13,10,6,9,11,8,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30SNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;s8;s8;s2s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6497.inp" -scrdir="/scratch/" chk=000292067-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 000292067 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 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000265 0.000069 0.081554 0.031478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.322364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.8372443375 172 392 172 53 53 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 30 30 30 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 0 178.18939999999992 AuxInfo=1/0/N:7,5,3,4,12,13,10,6,9,11,8,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30SNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;s8;s8;s2s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202572 0.000000 4.225451 9.201069 0.000000 2.799111 7.936317 1.547825 0.000000 5.369871 10.505254 1.546258 2.576360 0.000000 1.892213 6.647430 2.556486 1.538162 3.941284 0.000000 6.742303 11.773576 2.574046 3.956271 1.544011 5.130514 0.000000 1.839043 3.738700 5.473942 4.288727 6.825593 2.918029 8.047619 0.000000 2.764586 2.447038 6.784560 5.491240 8.062978 4.241154 9.353162 1.413909 0.000000 2.876391 4.252800 5.509150 4.650186 6.996327 3.118305 8.018145 1.416191 2.458018 0.000000 4.113071 1.397239 7.927489 6.739872 9.285416 5.374760 10.499110 2.461883 1.422014 2.855564 0.000000 4.168886 3.729881 6.856507 6.060295 8.365459 4.525116 9.320974 2.434608 2.813280 1.414941 2.450077 0.000000 4.668054 2.452159 7.949658 6.974128 9.410908 5.482438 10.475112 2.831884 2.455158 2.464037 1.426883 1.407239 0.000000 4.541136 9.310954 1.109982 2.185657 2.179967 2.786748 2.803005 5.589476 6.942946 5.449664 7.999554 6.734282 7.899439 0.000000 4.535148 9.262341 1.109909 2.185201 2.179773 2.787100 2.798008 5.568576 6.907004 5.439370 7.959354 6.714799 7.866319 1.778012 0.000000 2.955724 8.091608 2.182686 1.108145 2.806976 2.176951 4.247808 4.578136 5.665153 5.098217 6.966665 6.500159 7.318724 2.538732 3.098925 0.000000 2.946091 8.034486 2.182687 1.108123 2.808115 2.176217 4.245154 4.551314 5.620016 5.085393 6.919142 6.478026 7.281231 3.099262 2.537037 1.779248 0.000000 5.452114 10.622540 2.178744 2.802496 1.108917 4.230212 2.182495 7.010204 8.181726 7.300900 9.450705 8.688632 9.668384 2.530867 3.093381 2.576391 3.132787 0.000000 5.441988 10.575512 2.178542 2.797707 1.108970 4.227356 2.181821 6.989689 8.146713 7.290878 9.412755 8.671542 9.638526 3.093415 2.533989 3.123627 2.572434 1.774989 0.000000 2.470732 6.688355 2.822987 2.191345 4.262379 1.104277 5.286163 3.050138 4.390115 2.962750 5.379719 4.278904 5.325517 3.152686 2.598562 3.101690 2.534325 4.793319 4.447063 0.000000 2.473012 6.750336 2.828646 2.190766 4.265517 1.104263 5.294720 3.083643 4.440439 2.982841 5.434923 4.311276 5.373459 2.604576 3.163011 2.529604 3.100555 4.447378 4.793347 1.801987 0.000000 6.974979 11.859098 2.841003 4.279118 2.198005 5.287712 1.106375 8.150715 9.479362 8.011855 10.561869 9.259340 10.452945 3.168150 2.611560 4.811748 4.464973 3.108464 2.546566 5.209999 5.521133 0.000000 6.983226 11.901226 2.840627 4.282573 2.198602 5.289700 1.106429 8.168185 9.509647 8.020208 10.595641 9.274436 10.479930 2.616468 3.159198 4.474485 4.812484 2.549367 3.108471 5.509647 5.220949 1.786174 0.000000 7.570973 12.684237 3.537481 4.773710 2.203251 6.071166 1.105466 8.981678 10.247454 9.037334 11.441259 10.362925 11.484381 3.818252 3.815060 4.933934 4.932537 2.529355 2.529640 6.274349 6.280874 1.787038 1.787030 0.000000 2.850553 2.682854 7.064786 5.644355 8.205583 4.614205 9.590048 2.180174 1.097252 3.450148 2.182920 3.910526 3.449923 7.320341 7.279142 5.692675 5.639044 8.238268 8.196242 4.890598 4.943592 9.783323 9.819136 10.408223 0.000000 3.068190 5.345297 4.732427 4.123959 6.263161 2.611490 7.158232 2.196438 3.456867 1.092678 3.948063 2.174533 3.445517 4.585112 4.595851 4.677635 4.686170 6.639792 6.645813 2.338317 2.323067 7.111444 7.104641 8.210298 4.364502 0.000000 5.045445 4.614136 7.188243 6.600555 8.728812 5.072194 9.535160 3.426782 3.909659 2.170785 3.441302 1.096380 2.165931 6.965223 6.953110 7.105514 7.091488 9.115855 9.105541 4.713238 4.735643 9.402256 9.410927 10.610808 5.006905 2.489488 0.000000 5.764412 2.695579 8.963002 8.039733 10.444535 6.533497 11.462569 3.928461 3.451136 3.455288 2.190933 2.178382 1.096589 8.872984 8.837190 8.395380 8.355716 10.720086 10.687938 6.326349 6.376102 11.405869 11.435329 12.489032 4.359364 4.345356 2.498551 0.000000 6.133657 1.015255 10.031394 8.822661 11.378314 7.478054 12.603072 4.562094 3.369736 4.851921 2.105236 4.061255 2.664278 10.096395 10.046286 9.008845 8.951363 11.522788 11.474798 7.455870 7.519015 12.653404 12.696971 13.540820 3.695212 5.926612 4.773664 2.474928 0.000000 5.253415 1.015395 9.405738 8.046114 10.619339 6.883073 11.961295 4.069442 2.663713 4.852291 2.107703 4.553235 3.376513 9.585683 9.533886 8.120257 8.058218 10.675148 10.623567 7.011727 7.075273 12.098041 12.143830 12.817896 2.465178 5.933521 5.507856 3.708203 1.743718 0.000000 C11H17NS 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 0 178.18939999999992 AuxInfo=1/0/N:7,5,3,4,12,13,10,6,9,11,8,2,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3/rA:30SNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s1;s8;s8;s2s9;s10;s11s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s13;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4556501 0.2027208 0.1884430 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= 6786 NPrTT= 33219 LenC2= 5831 LenP2D= 18616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.51D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 164 164 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -881.111576465585 -881.195343339969 -0.083766874384 -881.425871565027 -0.230528225059 -881.423162827889 0.002708737138 -881.436374911953 -0.013212084064 -881.437683825964 -0.001308914011 -881.437709980600 -0.000026154636 -881.437715242675 -0.000005262076 -881.437768928751 -0.000053686076 -881.437768941974 -0.000000013223 -881.437769044121 -0.000000102147 -881.437769259819 -0.000000215698 -881.437769270408 -0.000000010589 -881.437769270473 -0.000000000065 -881.437769270505 -0.000000000032 -881.437769270513 -0.000000000008 -881.437769271 16 8.777030285137e+02 -3.693884366472e+03 1.121906324350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282533. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 3.67D+02 9.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 9.41D+01 2.36D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 3.01D-01 6.92D-02. 89 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 1.00D-04 1.16D-03. 47 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 1.19D-08 1.18D-05. 5 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 5.72D-13 8.51D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 2.92D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.653 -0.545 139.457 1.865 -0.469 80.017 351.273 -5.066 278.871 5.053 -1.303 128.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1108.400S 2018-04-10T11:15:39.000+02:00 -88.07369 -14.00241 -9.94548 -9.92719 -9.92106 -9.89755 -9.89754 -9.89265 -9.89113 -9.89095 -9.88927 -9.88749 -9.88093 -7.67502 -5.69838 -5.69323 -5.68419 -0.83448 -0.76196 -0.73434 -0.70484 -0.67533 -0.65518 -0.63196 -0.58758 -0.54590 -0.53909 -0.51775 -0.51663 -0.46793 -0.45504 -0.42847 -0.42478 -0.39197 -0.39124 -0.38393 -0.37243 -0.36670 -0.35005 -0.34268 -0.33330 -0.32520 -0.31052 -0.30906 -0.29728 -0.28693 -0.27840 -0.27649 -0.27260 -0.26554 -0.23285 -0.17435 -0.16420 -0.02412 -0.00719 0.01205 0.03889 0.06209 0.08612 0.09521 0.10247 0.11084 0.11407 0.12320 0.13585 0.13721 0.14629 0.15004 0.16223 0.16402 0.17422 0.17736 0.18253 0.18724 0.19454 0.19674 0.20983 0.21830 0.22433 0.23822 0.24236 0.24825 0.26159 0.27442 0.28774 0.29186 0.29603 0.29659 0.30514 0.30548 0.31231 0.34148 0.34349 0.34932 0.36169 0.36441 0.37375 0.37531 0.38932 0.41096 0.41708 0.41981 0.42356 0.42856 0.43458 0.43813 0.44396 0.45298 0.47156 0.48039 0.49245 0.49901 0.50436 0.52540 0.53627 0.57919 0.61617 0.62010 0.63951 0.65438 0.67538 0.69191 0.69828 0.76587 0.79146 0.84607 0.86260 0.88159 0.90501 0.91520 0.93189 0.95560 0.96543 0.98602 0.99240 0.99879 1.00782 1.03057 1.04696 1.07990 1.08201 1.08970 1.12475 1.13637 1.13704 1.14508 1.16903 1.19033 1.20044 1.27581 1.30866 1.33762 1.40840 1.46200 1.47655 5.14741 5.17473 5.32252 7.49293 22.28978 22.49446 22.55699 22.57421 22.58225 22.62326 22.65825 22.66167 22.67572 22.70597 22.78888 31.49765 191.75475 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 S N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.166568 -0.702827 -0.337277 -0.343865 -0.350814 -0.691288 -0.692843 -0.117197 -0.442481 -0.214100 0.516508 -0.218792 -0.427565 0.187200 0.187278 0.210312 0.210784 0.196302 0.196167 0.259895 0.257427 0.209857 0.209823 0.217430 0.230168 0.241887 0.216334 0.216037 0.303967 0.305107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N C C C C C C C C C C C 0.166568 -0.093754 0.037201 0.077231 0.041655 -0.173966 -0.055734 -0.117197 -0.212313 0.027787 0.516508 -0.002458 -0.211528 0.00000 3.41538546e-01 1.36722098e-01 4.47223133e-02 2.28653336e+02 -5.44633584e-01 1.39457037e+02 1.86501699e+00 -4.69425012e-01 8.00174823e+01 -12.1133 -5.0802 -0.0024 -0.0016 -0.0008 3.5011 12.2719 42.4976 49.6307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1283 42.4614 49.4734 62.2451 121.7318 130.9337 144.1151 171.7097 188.5044 216.0533 233.9385 251.0438 334.0944 362.2128 367.6621 391.7190 414.3821 439.4256 458.5090 527.9686 573.2671 668.7331 680.8266 708.5192 730.3308 757.0173 767.7856 834.4547 843.8840 853.5969 871.4537 896.1833 948.4705 954.4107 974.6666 1006.9983 1022.6183 1058.4593 1061.0889 1071.7916 1074.7806 1112.0275 1112.7355 1181.8217 1196.2693 1227.4960 1253.5636 1277.3578 1289.2705 1292.9995 1293.7696 1319.7170 1336.3004 1353.2482 1388.0800 1391.8854 1439.2084 1453.9721 1466.0391 1469.9467 1478.7316 1479.8420 1484.7386 1487.9046 1577.8846 1618.1920 1640.7105 2957.6503 2969.7560 2973.5139 2981.2007 2997.9345 3003.9405 3022.2150 3042.7448 3070.5479 3072.4319 3082.9327 3118.1639 3119.9203 3141.3870 3169.9591 3569.1139 3709.9842 5.5822 1.8120 3.4873 3.4369 1.7473 2.3792 3.7557 4.7818 4.6662 3.4010 1.1217 4.2516 1.2178 3.2830 1.0630 5.5081 3.0376 2.7496 4.4609 6.2249 4.7453 7.2357 1.8412 6.2136 1.0709 1.3102 1.2587 1.2440 1.3384 1.6631 5.1174 1.8173 1.1975 1.3150 6.1028 4.1612 1.5176 2.9120 1.1256 2.3228 2.2137 1.6701 1.8219 1.0800 1.6095 1.2362 1.2811 1.3175 1.0524 1.5397 1.1339 1.8102 1.4076 1.6037 7.6734 1.2175 2.7801 1.1074 1.0667 1.0755 1.0443 1.0697 2.8083 1.0897 6.3128 4.5520 1.2427 1.0587 1.0586 1.0370 1.0592 1.0990 1.0555 1.1026 1.1045 1.1010 1.0993 1.1089 1.0877 1.0896 1.0942 1.0953 1.0448 1.1041 0.0005 0.0019 0.0050 0.0078 0.0153 0.0240 0.0460 0.0831 0.0977 0.0935 0.0362 0.1579 0.0801 0.2538 0.0847 0.4980 0.3073 0.3128 0.5525 1.0223 0.9188 1.9065 0.5028 1.8378 0.3366 0.4424 0.4372 0.5104 0.5616 0.7140 2.2898 0.8600 0.6347 0.7058 3.4158 2.4862 0.9350 1.9221 0.7467 1.5721 1.5066 1.2168 1.3291 0.8888 1.3571 1.0974 1.1861 1.2666 1.0307 1.5167 1.1183 1.8575 1.4810 1.7303 8.7110 1.3897 3.3929 1.3793 1.3508 1.3692 1.3454 1.3801 3.6475 1.4214 9.2603 7.0228 1.9709 5.4565 5.5008 5.4020 5.5461 5.8196 5.6114 5.9335 6.0246 6.1160 6.1140 6.2098 6.2309 6.2488 6.3621 6.4849 7.8418 8.9533 1.4301 0.0517 0.2576 1.6138 0.1037 0.4567 0.6455 2.9557 1.0909 5.3926 0.0065 0.8704 290.5610 0.2039 25.4044 0.1742 2.6458 5.0329 6.6004 0.7671 0.0648 7.8123 29.7309 5.5870 13.5986 33.4135 20.8974 0.2991 0.3687 40.6851 56.3532 2.5621 0.0115 0.3908 10.7216 1.2619 8.0960 4.1375 1.2477 12.5102 12.9243 7.5638 14.1540 8.9184 0.0128 0.4554 0.1239 4.0665 0.4006 16.8127 0.6284 18.6344 10.1450 0.2613 15.0742 11.8880 10.2485 12.3596 2.3239 1.7858 11.7677 2.0812 87.9443 18.5474 70.6151 199.5662 256.1273 5.9616 41.1340 36.8233 40.3962 0.6531 29.8557 7.0089 34.2855 73.9132 53.9806 54.5759 2.9235 20.4181 30.2892 10.4965 65.6625 19.5514 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 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