Gaussian 09 GINC-KIMIK2033 CBGUSER 000210230 EM64L-G09RevD.01 11-Nov-2017 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 214.22149999999988 0 1 AuxInfo=1/0/N:16,12,13,10,11,8,9,3,14,15,4,6,5,7,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.2/rA:31SN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s5;s5;s7;s7;s10;s11;s2s8;s2s9;s12s13;s3;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23163.inp" -scrdir="/scratch/" chk=000210230.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 000210230 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 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 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 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 0 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 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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 4 6 14 15 4 5 17 18 19 20 8 9 7 21 22 10 11 14 23 15 24 12 25 13 26 16 27 16 28 29 30 31 1.8244 1.825 1.359 1.359 1.525 1.5055 1.1129 1.1129 1.1054 1.1054 1.4028 1.4028 1.4937 1.1062 1.1062 1.4044 1.4044 1.4031 1.0868 1.4031 1.0868 1.3971 1.0886 1.3971 1.0886 1.3985 1.0889 1.3985 1.0889 1.0964 1.0964 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 14 4 4 4 5 5 17 1 1 1 3 3 19 3 3 8 1 1 1 7 7 21 6 6 10 5 5 14 5 5 15 7 7 12 7 7 13 10 10 16 11 11 16 2 2 8 2 2 9 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 15 5 17 18 17 18 18 3 19 20 19 20 20 8 9 9 7 21 22 21 22 22 10 11 11 14 23 23 15 24 24 12 25 25 13 26 26 16 27 27 16 28 28 8 29 29 9 30 30 13 31 31 102.0694 117.7684 110.0813 110.626 110.6282 110.2439 110.2433 104.9148 106.0626 110.4078 110.4094 111.3453 111.3443 107.3129 120.6271 120.6274 118.7444 104.423 110.52 110.5204 112.3201 112.3198 106.8004 120.1902 120.1903 119.6195 118.8476 120.8102 120.3421 118.8477 120.8102 120.3421 120.0336 120.1091 119.8556 120.0336 120.1092 119.8555 120.2429 119.8038 119.9532 120.2429 119.8037 119.9533 122.8959 115.9308 121.1733 122.8959 115.9307 121.1734 119.8269 120.0864 120.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 15 15 14 14 5 5 5 17 17 17 18 18 18 4 4 17 17 18 18 3 3 9 9 3 3 8 8 1 1 21 21 22 22 6 6 11 11 6 6 10 10 5 5 23 23 5 5 24 24 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 6 6 6 14 14 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 3 19 20 7 21 22 8 29 9 30 1 19 20 1 19 20 1 19 20 8 9 8 9 8 9 14 23 14 23 15 24 15 24 10 11 10 11 10 11 12 25 12 25 13 26 13 26 2 29 2 29 2 30 2 30 16 27 16 27 16 28 16 28 13 31 13 31 12 31 12 31 -179.9758 59.2761 -59.228 -179.994 59.0107 -58.999 0.0503 -179.9396 -0.0506 179.9395 -179.9645 -59.8248 59.8943 57.9456 178.0853 -62.1956 -57.874 62.2658 -178.0151 -89.796 89.8258 32.5199 -147.8583 147.8858 -32.4924 179.7677 -0.3049 0.1388 -179.9338 -179.768 0.304 -0.1391 179.9329 89.9729 -89.986 -150.2359 29.8052 -29.8186 150.2225 179.792 -0.6896 -0.2488 179.2696 -179.792 0.6895 0.2489 -179.2697 -0.0966 179.8928 179.9756 -0.035 0.0972 -179.8924 -179.9744 0.036 0.0438 179.9182 -179.4758 0.3986 -0.0439 -179.9183 179.4759 -0.3986 0.1622 -179.9868 -179.712 0.139 -0.1622 179.9868 179.7121 -0.1389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7145 LenP2D= 22858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.06D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00435 0.00694 0.00848 0.01491 0.01559 0.02025 0.02048 0.02050 0.02053 0.02071 0.02074 0.02090 0.02103 0.02109 0.02112 0.02113 0.02118 0.02119 0.02142 0.02384 0.04359 0.05075 0.05179 0.05461 0.06057 0.06224 0.08454 0.09587 0.11127 0.12646 0.13579 0.13856 0.15843 0.15935 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16024 0.16070 0.20942 0.22000 0.22000 0.22002 0.22071 0.22805 0.22862 0.23136 0.23703 0.24336 0.24984 0.24999 0.26672 0.29676 0.31834 0.32295 0.32302 0.33007 0.33009 0.33095 0.33185 0.34084 0.34091 0.34386 0.34942 0.34971 0.34973 0.35018 0.35108 0.35186 0.35294 0.41215 0.41537 0.41628 0.43221 0.45136 0.45150 0.45220 0.45775 0.45916 0.47437 0.51183 0.52439 RFO step: Lambda=-9.41490955D-07. 1 2 3 0.00187520 0.00000187 0.00000000 0.00000099 0.00000021 0.00000021 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 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 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 3.58498 3.62169 2.58398 2.58398 2.92502 2.87308 2.08966 2.08967 2.08715 2.08718 2.68028 2.68029 2.85429 2.08492 2.08489 2.68144 2.68144 2.67019 2.07156 2.67020 2.07156 2.66938 2.07253 2.66935 2.07253 2.67301 2.07073 2.67302 2.07073 2.07148 2.07148 2.07072 1.70773 2.03409 1.93420 1.90037 1.90050 1.92591 1.92593 1.87568 1.90590 1.89378 1.89345 1.93352 1.93346 1.90288 2.11989 2.12003 2.04277 1.92167 1.86522 1.86550 1.94883 1.94897 1.90994 2.10492 2.10480 2.07343 2.08725 2.10401 2.09189 2.08723 2.10404 2.09189 2.10596 2.08376 2.09347 2.10598 2.08374 2.09346 2.09625 2.09213 2.09481 2.09623 2.09214 2.09482 2.15750 2.01875 2.10693 2.15752 2.01874 2.10693 2.08851 2.09733 2.09734 -3.13816 1.03583 -1.02924 3.13915 1.01951 -1.02405 0.00335 -3.13576 -0.00332 3.13580 3.14095 -1.05747 1.05662 1.01952 3.10428 -1.06481 -1.02070 1.06407 -3.10502 -1.55339 1.55342 0.55297 -2.62340 2.62326 -0.55311 3.10649 -0.04300 -0.00180 3.13189 -3.10645 0.04302 0.00183 -3.13188 1.56726 -1.56539 -2.64692 0.50361 -0.50219 2.64835 -3.13882 0.00029 -0.00601 3.13310 3.13881 -0.00022 0.00600 -3.13303 -0.00084 3.13815 -3.13459 0.00440 0.00077 -3.13823 3.13454 -0.00446 0.00258 -3.13817 -3.13651 0.00593 -0.00257 3.13821 3.13644 -0.00596 0.00095 -3.14040 -3.14149 0.00035 -0.00095 3.14039 3.14145 -0.00039 -0.00015 0.00023 -0.00010 -0.00011 -0.00017 0.00009 0.00005 0.00005 0.00004 0.00004 -0.00006 -0.00006 -0.00015 0.00002 0.00002 0.00003 0.00003 0.00007 -0.00002 0.00007 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00007 0.00005 0.00004 0.00005 -0.00004 -0.00004 -0.00006 0.00015 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00007 -0.00001 -0.00006 -0.00005 0.00008 0.00008 -0.00007 0.00003 0.00002 -0.00004 -0.00005 0.00000 0.00004 -0.00005 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00007 0.00007 -0.00004 -0.00001 0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00006 0.00007 -0.00007 -0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00012 0.00138 -0.00009 -0.00009 -0.00078 0.00008 0.00012 0.00013 0.00003 0.00003 -0.00012 -0.00012 -0.00100 0.00000 0.00000 0.00004 0.00004 0.00002 -0.00011 0.00003 -0.00011 -0.00007 -0.00009 -0.00008 -0.00009 -0.00003 -0.00004 -0.00003 -0.00004 0.00001 0.00001 -0.00009 -0.00045 0.00036 0.00007 0.00027 0.00029 0.00011 0.00010 -0.00086 0.00072 -0.00010 -0.00015 -0.00010 -0.00012 -0.00025 -0.00016 -0.00015 0.00033 0.00014 -0.00050 -0.00044 0.00052 0.00054 -0.00035 0.00001 -0.00001 0.00000 -0.00015 0.00007 0.00008 -0.00015 0.00008 0.00007 -0.00003 0.00012 -0.00009 -0.00003 0.00012 -0.00009 0.00005 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00019 -0.00001 0.00021 -0.00019 -0.00002 0.00021 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0.00010 -0.00070 -0.00012 -0.00010 0.00021 -0.00007 -0.00060 -0.00052 0.00070 0.00071 -0.00033 0.00012 0.00009 -0.00021 -0.00015 -0.00007 0.00022 -0.00016 -0.00006 0.00022 0.00012 -0.00009 -0.00002 0.00012 -0.00010 -0.00002 0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00005 -0.00001 -0.00010 0.00010 0.00000 -0.00010 0.00010 -0.00009 0.00004 0.00004 0.00111 0.00062 0.00151 -0.00056 -0.00100 -0.00006 -0.00274 -0.00040 0.00274 0.00041 -0.00013 0.00030 -0.00043 -0.00024 0.00019 -0.00054 -0.00001 0.00042 -0.00032 0.00028 -0.00017 0.00104 0.00059 -0.00053 -0.00097 -0.00077 -0.00024 -0.00034 0.00019 0.00078 0.00023 0.00035 -0.00020 0.00064 0.00016 0.00029 -0.00019 0.00088 0.00040 0.00038 -0.00025 0.00085 0.00022 -0.00038 0.00027 -0.00085 -0.00020 0.00162 -0.00084 0.00109 -0.00136 -0.00162 0.00082 -0.00109 0.00135 -0.00073 -0.00049 -0.00010 0.00014 0.00074 0.00050 0.00008 -0.00016 0.00060 0.00018 0.00036 -0.00006 -0.00060 -0.00018 -0.00036 0.00007 -0.00062 0.00217 -0.00028 -0.00028 -0.00112 0.00029 0.00024 0.00025 0.00016 0.00018 -0.00021 -0.00022 -0.00117 0.00008 0.00006 0.00010 0.00011 0.00018 -0.00012 0.00018 -0.00012 -0.00002 -0.00008 -0.00004 -0.00008 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00006 -0.00021 0.00048 0.00054 0.00088 0.00095 -0.00037 -0.00039 -0.00164 0.00129 -0.00011 -0.00024 0.00002 -0.00002 -0.00095 -0.00028 -0.00025 0.00054 0.00007 -0.00111 -0.00096 0.00122 0.00125 -0.00068 0.00013 0.00008 -0.00021 -0.00031 0.00001 0.00030 -0.00031 0.00002 0.00029 0.00008 0.00003 -0.00011 0.00009 0.00002 -0.00011 0.00008 -0.00002 -0.00006 0.00007 -0.00001 -0.00007 -0.00020 -0.00011 0.00031 -0.00020 -0.00012 0.00031 -0.00011 0.00006 0.00006 0.00149 0.00076 0.00209 -0.00076 -0.00160 0.00021 -0.00205 -0.00036 0.00205 0.00037 -0.00023 0.00047 -0.00074 -0.00070 0.00000 -0.00120 0.00025 0.00095 -0.00026 -0.00009 0.00022 0.00113 0.00143 -0.00137 -0.00107 0.00040 0.00078 0.00012 0.00050 -0.00039 -0.00078 -0.00012 -0.00051 0.00066 0.00045 0.00010 -0.00012 0.00102 0.00080 0.00015 -0.00014 0.00036 0.00008 -0.00015 0.00018 -0.00036 -0.00004 0.00102 -0.00076 0.00064 -0.00114 -0.00102 0.00074 -0.00063 0.00113 -0.00034 -0.00021 -0.00005 0.00007 0.00034 0.00022 0.00001 -0.00011 0.00031 0.00014 0.00018 0.00001 -0.00031 -0.00014 -0.00019 -0.00002 3.58435 3.62386 2.58370 2.58369 2.92390 2.87337 2.08990 2.08992 2.08730 2.08736 2.68007 2.68007 2.85311 2.08499 2.08495 2.68154 2.68155 2.67036 2.07145 2.67038 2.07144 2.66936 2.07245 2.66931 2.07244 2.67297 2.07072 2.67300 2.07072 2.07146 2.07146 2.07066 1.70752 2.03457 1.93474 1.90125 1.90145 1.92554 1.92554 1.87403 1.90720 1.89367 1.89320 1.93353 1.93344 1.90193 2.11961 2.11978 2.04331 1.92174 1.86411 1.86455 1.95005 1.95022 1.90926 2.10504 2.10488 2.07323 2.08695 2.10402 2.09219 2.08692 2.10406 2.09218 2.10604 2.08378 2.09336 2.10607 2.08376 2.09335 2.09632 2.09211 2.09475 2.09631 2.09213 2.09475 2.15730 2.01864 2.10724 2.15732 2.01862 2.10723 2.08839 2.09739 2.09740 -3.13667 1.03659 -1.02715 3.13839 1.01791 -1.02384 0.00130 -3.13612 -0.00126 3.13618 3.14072 -1.05700 1.05588 1.01882 3.10429 -1.06601 -1.02045 1.06502 -3.10528 -1.55348 1.55364 0.55410 -2.62197 2.62189 -0.55418 3.10688 -0.04223 -0.00168 3.13239 -3.10685 0.04223 0.00172 -3.13239 1.56792 -1.56495 -2.64683 0.50349 -0.50117 2.64915 -3.13867 0.00015 -0.00564 3.13318 3.13866 -0.00004 0.00564 -3.13307 0.00018 3.13739 -3.13395 0.00326 -0.00025 -3.13749 3.13391 -0.00333 0.00224 -3.13838 -3.13656 0.00600 -0.00223 3.13843 3.13645 -0.00607 0.00126 -3.14026 -3.14131 0.00037 -0.00126 3.14025 3.14126 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000046 0.004887 0.001875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.585880e-06 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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 4 6 14 15 4 5 17 18 19 20 8 9 7 21 22 10 11 14 23 15 24 12 25 13 26 16 27 16 28 29 30 31 1.8971 1.9165 1.3674 1.3674 1.5479 1.5204 1.1058 1.1058 1.1045 1.1045 1.4183 1.4183 1.5104 1.1033 1.1033 1.419 1.419 1.413 1.0962 1.413 1.0962 1.4126 1.0967 1.4126 1.0967 1.4145 1.0958 1.4145 1.0958 1.0962 1.0962 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 14 4 4 4 5 5 17 1 1 1 3 3 19 3 3 8 1 1 1 7 7 21 6 6 10 5 5 14 5 5 15 7 7 12 7 7 13 10 10 16 11 11 16 2 2 8 2 2 9 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 15 5 17 18 17 18 18 3 19 20 19 20 20 8 9 9 7 21 22 21 22 22 10 11 11 14 23 23 15 24 24 12 25 25 13 26 26 16 27 27 16 28 28 8 29 29 9 30 30 13 31 31 97.8457 116.5449 110.8216 108.8834 108.8908 110.3463 110.3475 107.4684 109.2003 108.5053 108.4865 110.7823 110.7789 109.0269 121.4609 121.4687 117.0421 110.1036 106.8692 106.8855 111.6596 111.6676 109.4314 120.6029 120.5961 118.7991 119.5907 120.5512 119.8566 119.5896 120.5526 119.8563 120.6625 119.3905 119.9469 120.6636 119.3898 119.9464 120.106 119.87 120.0239 120.1052 119.8705 120.0242 123.6158 115.6659 120.7182 123.6166 115.6652 120.718 119.6627 120.1684 120.1689 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 15 15 14 14 5 5 5 17 17 17 18 18 18 4 4 17 17 18 18 3 3 9 9 3 3 8 8 1 1 21 21 22 22 6 6 11 11 6 6 10 10 5 5 23 23 5 5 24 24 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 6 6 6 14 14 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 3 19 20 7 21 22 8 29 9 30 1 19 20 1 19 20 1 19 20 8 9 8 9 8 9 14 23 14 23 15 24 15 24 10 11 10 11 10 11 12 25 12 25 13 26 13 26 2 29 2 29 2 30 2 30 16 27 16 27 16 28 16 28 13 31 13 31 12 31 12 -179.8032 59.349 -58.9709 179.86 58.4135 -58.6738 0.1919 -179.6656 -0.19 179.6682 179.963 -60.5886 60.54 58.4139 177.8623 -61.0091 -58.4816 60.9668 -177.9046 -89.0026 89.0047 31.6828 -150.31 150.302 -31.6908 177.9886 -2.464 -0.1031 179.4443 -177.9867 2.4647 0.1049 -179.4437 89.7974 -89.6905 -151.6576 28.8546 -28.7731 151.739 -179.841 0.0166 -0.3441 179.5135 179.8406 -0.0124 0.3436 -179.5093 -0.048 179.8026 -179.5986 0.252 0.0442 -179.8071 179.596 -0.2553 0.1481 -179.8036 -179.7087 0.3396 -0.1472 179.8063 179.7049 -0.3415 0.0542 -179.9314 -179.9941 0.0202 -0.0547 179.931 179.9918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.22149999999988 AuxInfo=1/0/N:16,12,13,10,11,8,9,3,14,15,4,6,5,7,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.2/rA:31SN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s5;s5;s7;s7;s10;s11;s2s8;s2s9;s12s13;s3;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.792555 0.000000 2.682135 4.324870 0.000000 1.824430 5.052288 1.525012 0.000000 4.064059 2.819414 1.505465 2.483679 0.000000 1.824980 7.794078 4.179655 2.837515 5.321181 0.000000 2.630528 9.172647 5.286174 4.133564 6.579105 1.493706 0.000000 4.896655 2.426325 2.527057 3.320294 1.402793 6.039982 7.320375 0.000000 4.896292 2.426325 2.527060 3.320568 1.402791 6.040203 7.320225 2.414192 0.000000 3.412035 9.910313 5.993390 4.937926 7.306493 2.512653 1.404427 8.223621 7.858888 0.000000 3.412179 9.910993 5.993365 4.938113 7.306801 2.512653 1.404426 7.859606 8.223759 2.427860 0.000000 4.584467 11.230434 7.193593 6.233081 8.568375 3.795144 2.426608 9.468354 9.154112 1.397101 2.797834 0.000000 4.584575 11.231034 7.193574 6.233230 8.568638 3.795145 2.426608 9.154977 9.468233 2.797835 1.397103 2.420231 0.000000 6.215189 1.359043 3.804823 4.535401 2.415756 7.248059 8.592385 1.403115 2.754379 9.473188 9.170761 10.755511 10.490964 0.000000 6.214915 1.359044 3.804826 4.535597 2.415756 7.248240 8.592264 2.754380 1.403115 9.169913 9.473554 10.490014 10.755630 2.327020 0.000000 5.073455 11.838785 7.727358 6.791890 9.137511 4.298140 2.804437 9.889871 9.889298 2.424057 2.424056 1.398543 1.398541 11.221168 11.220683 0.000000 2.843521 4.825659 1.112892 2.181719 2.159723 4.464066 5.404203 2.684930 3.386567 6.225754 5.871303 7.312040 7.013674 4.057329 4.535205 7.663931 0.000000 2.842877 4.825655 1.112899 2.181753 2.159721 4.464002 5.403825 3.386661 2.684806 5.871073 6.225047 7.013245 7.311216 4.535271 4.057248 7.663235 1.764831 0.000000 2.440661 4.995238 2.185101 1.105375 2.751398 3.014093 4.382341 3.751344 3.126924 4.985290 5.401790 6.351252 6.682144 4.749669 4.291799 7.090656 3.109315 2.554700 0.000000 2.440679 4.996101 2.185083 1.105367 2.751934 3.013673 4.382113 3.126981 3.752467 5.401358 4.985407 6.681831 6.351383 4.292183 4.750840 7.090584 2.554189 3.109312 1.780705 0.000000 2.443253 7.702779 4.423389 3.013794 5.403116 1.106183 2.170215 5.884889 6.239079 3.397379 2.688812 4.560098 4.061475 7.044329 7.332240 4.827111 4.620419 4.948178 3.292268 2.769980 0.000000 2.443259 7.702234 4.423567 3.013692 5.402941 1.106183 2.170211 6.238293 5.885120 2.688857 3.397333 4.061501 4.560063 7.331363 7.044280 4.827104 4.948399 4.621006 2.770317 3.291495 1.776131 0.000000 4.767210 3.399980 2.750339 3.415120 2.170409 5.891417 7.089814 1.086791 3.408557 8.117329 7.443112 9.298162 8.717665 2.165752 3.840674 9.569592 2.510115 3.732354 4.095569 3.013073 5.620042 6.265874 0.000000 4.766539 3.399982 2.750346 3.415593 2.170409 5.891816 7.089530 3.408560 1.086793 7.442219 8.117142 8.716435 9.297561 3.840675 2.165754 9.568526 3.732203 2.509885 3.013707 4.096853 6.266949 5.620823 4.323251 0.000000 3.495413 9.570857 5.829166 4.795225 7.058131 2.724208 2.165986 8.097551 7.425672 1.088638 3.416301 2.156691 3.886432 9.278278 8.719711 3.408859 6.237597 5.592922 4.626102 5.393496 3.726711 2.493432 8.136286 6.893610 0.000000 3.495665 9.572112 5.829123 4.795570 7.058700 2.724211 2.165986 7.426674 8.098125 3.416301 1.088637 3.886431 2.156691 8.721012 9.279216 3.408857 5.592842 6.236804 5.394157 4.626456 2.493338 3.726643 6.894643 8.136536 4.319021 0.000000 5.374595 11.882351 7.881566 6.978733 9.242455 4.667341 3.412454 10.232797 9.710892 2.156343 3.886716 1.088886 3.407280 11.497047 11.052115 2.159234 8.066332 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8.144796 0.000000 2.957078 4.896978 1.105808 2.174168 2.168757 4.582206 5.698370 3.422661 2.720575 6.235668 6.570438 7.467486 7.749564 4.585876 4.108923 8.149924 1.783179 0.000000 2.479687 5.065954 2.197471 1.104470 2.792088 2.995064 4.420462 3.803911 3.180916 5.050361 5.465870 6.446451 6.777299 4.805627 4.348552 7.199709 3.098287 2.528241 0.000000 2.479436 5.065210 2.197441 1.104488 2.791654 2.991019 4.415762 3.180360 3.803397 5.463493 5.043046 6.774174 6.439430 4.347873 4.804938 7.194519 2.528356 3.098359 1.798648 0.000000 2.473353 7.624501 4.423341 2.965844 5.364208 1.103291 2.174572 5.834728 6.199832 3.423025 2.705234 4.602215 4.095845 6.963353 7.260350 4.873446 4.618194 4.956438 3.217149 2.661971 0.000000 2.473578 7.630114 4.427677 2.968683 5.369313 1.103278 2.174662 6.201958 5.843216 2.705181 3.423280 4.095903 4.602482 7.263328 6.971434 4.873631 4.957788 4.625419 2.669119 3.215538 1.801214 0.000000 4.926552 3.426510 2.791860 3.481437 2.189533 5.986443 7.301617 1.096223 3.426176 8.373384 7.706125 9.623982 9.048645 2.177274 3.856393 9.929120 2.544443 3.773729 4.159924 3.077027 5.599225 6.265287 0.000000 4.927869 3.426519 2.792050 3.481678 2.189551 5.992139 7.309575 3.426184 1.096222 7.721003 8.376336 9.063858 9.628908 3.856412 2.177275 9.939596 3.773926 2.544787 3.077455 4.159570 6.265966 5.610209 4.355541 0.000000 3.662765 9.730154 6.094986 4.927288 7.274362 2.747798 2.178008 8.294522 7.639509 1.096733 3.436459 2.178283 3.919804 9.436947 8.889350 3.442790 6.528302 5.909734 4.675892 5.443374 3.749369 2.497437 8.355906 7.143591 0.000000 3.660578 9.718420 6.085548 4.921850 7.263733 2.747647 2.178001 7.623730 8.288118 3.436454 1.096733 3.919785 2.178266 8.873908 9.429242 3.442776 5.895213 6.522653 5.443435 4.666664 2.497707 3.749666 7.123812 8.353575 4.342083 0.000000 5.607760 12.148801 8.277578 7.183333 9.579902 4.720323 3.450382 10.548385 10.043083 2.176669 3.918837 1.095782 3.440019 11.766044 11.332925 2.180054 8.518916 8.056127 7.095137 7.621524 5.552882 4.796413 10.477102 9.541345 2.505803 5.015560 0.000000 5.606336 12.139390 8.270625 7.179600 9.571823 4.720239 3.450388 10.028828 10.545474 3.918857 2.176664 3.440021 1.095783 11.318891 11.761690 2.180064 8.043450 8.516494 7.623487 7.086985 4.796419 5.553201 9.522273 10.479107 5.015581 2.505791 4.347436 0.000000 7.148100 2.090394 4.746654 5.421673 3.446803 7.996748 9.426019 2.186455 3.856911 10.440395 9.933908 11.766793 11.319218 1.096178 3.302731 12.170661 4.836505 5.552813 5.713506 5.013113 7.555045 8.042337 2.518697 4.951670 10.288714 9.354878 12.574796 11.821967 0.000000 7.148936 2.090387 4.746749 5.421778 3.446800 8.000775 9.431873 3.856891 2.186459 9.946933 10.440692 11.332597 11.768896 3.302727 1.096179 12.178802 5.552866 4.836768 5.013768 5.712800 8.040950 7.564724 4.951652 2.518696 9.373066 10.283383 11.839659 12.573508 4.172871 0.000000 6.366956 13.196478 9.180112 8.084105 10.549077 5.451924 3.941506 11.283821 11.289798 3.443104 3.443094 2.181603 2.181614 12.576303 12.581448 1.095779 9.150458 9.155798 8.282167 8.276884 5.949095 5.949291 10.970459 10.981552 4.348477 4.348470 2.513460 2.513481 13.239236 13.247997 0.000000 1.9640291 0.1317439 0.1282116 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= 184 184 184 185 185 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7070 LenP2D= 22535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.15D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -994.142626560402 -994.226448259921 -0.083821699519 -994.370921152570 -0.144472892649 -994.371744288339 -0.000823135769 -994.382080872583 -0.010336584244 -994.382728791567 -0.000647918984 -994.382762549801 -0.000033758234 -994.382768414080 -0.000005864279 -994.382625595784 0.000142818296 -994.382625830787 -0.000000235003 -994.382625806609 0.000000024178 -994.382626141519 -0.000000334910 -994.382626146166 -0.000000004648 -994.382626146606 -0.000000000439 -994.382626146682 -0.000000000076 -994.382626146702 -0.000000000020 -994.382626147 16 9.908638727816e+02 -4.411947183148e+03 1.386011977504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.59272060e-01 -1.85765599e-04 1.96527002e-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 16 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 0.003132490 -0.000036450 -0.025718940 -0.011297210 0.000009471 0.003343363 -0.005624786 -0.000032753 -0.013597843 -0.008361976 0.000023353 0.011416813 0.008312927 -0.000020899 -0.008321740 0.002087465 0.000028720 0.021059097 0.002362534 0.000013517 0.011357016 -0.003446622 -0.004012807 0.001913086 -0.003447014 0.004023045 0.001896525 -0.002296876 0.003924073 0.000506982 -0.002294810 -0.003923242 0.000515157 0.004883873 0.009599264 -0.002420971 0.004890516 -0.009603732 -0.002396476 -0.004036870 -0.003722164 0.002289135 -0.004035618 0.003734147 0.002271352 0.009369533 -0.000001458 -0.003457020 0.000759955 0.001118785 0.005056027 0.000757386 -0.001098067 0.005064467 -0.000627385 0.000982986 -0.001213864 -0.000624825 -0.000991023 -0.001204026 0.000551672 -0.001058400 -0.002418218 0.000551313 0.001053918 -0.002421757 0.002598542 -0.005296150 -0.001566254 0.002599300 0.005285636 -0.001591276 -0.003204769 0.003910208 0.001524228 -0.003201847 -0.003908282 0.001535392 0.002426655 0.004099772 -0.000765430 0.002429095 -0.004100205 -0.000754130 -0.000138289 0.000144268 -0.000096820 -0.000137851 -0.000144827 -0.000096390 0.005063493 -0.000000704 -0.001707486 0.025718940 0.005435425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.392374301914 -994.392388384729 -0.000014082816 -994.392388007339 0.000000377390 -994.392388542094 -0.000000534754 -994.392388564764 -0.000000022670 -994.392388568248 -0.000000003485 -994.392388568451 -0.000000000203 -994.392388568470 -0.000000000019 -994.392388568472 -0.000000000002 -994.392388568 9 9.901442063046e+02 -4.369380863907e+03 1.365160569816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -88.075378 -14.000344 -9.939549 -9.939485 -9.939478 -9.933385 -9.933024 -9.923530 -9.920096 -9.920077 -9.919752 -9.910316 -9.910189 -9.909910 -9.909717 -9.909688 -7.675960 -5.699528 -5.695071 -5.684452 -0.865736 -0.783857 -0.764635 -0.730656 -0.700821 -0.695610 -0.677771 -0.655231 -0.605699 -0.575880 -0.557545 -0.550139 -0.536831 -0.523701 -0.463952 -0.459634 -0.450749 -0.425762 -0.422145 -0.413886 -0.406266 -0.389353 -0.386710 -0.377512 -0.377393 -0.368946 -0.360478 -0.345323 -0.339466 -0.335500 -0.316388 -0.312392 -0.303500 -0.302192 -0.278562 -0.252952 -0.244260 -0.229977 -0.222555 -0.203809 -0.188910 -0.065700 -0.054109 -0.050616 -0.041055 -0.001379 0.036162 0.073242 0.074899 0.088457 0.095073 0.097523 0.103658 0.124572 0.129356 0.131741 0.135571 0.139747 0.143643 0.146284 0.151171 0.156954 0.162484 0.166573 0.171696 0.172256 0.194120 0.205324 0.207747 0.215930 0.228498 0.237843 0.259322 0.260268 0.269484 0.273943 0.280009 0.280098 0.288226 0.291010 0.302889 0.315197 0.317695 0.319388 0.327349 0.327543 0.331208 0.343184 0.349232 0.356064 0.357684 0.361414 0.367855 0.370684 0.393677 0.396836 0.398126 0.402606 0.416194 0.416794 0.425966 0.428653 0.435547 0.447861 0.448578 0.473986 0.482547 0.490348 0.507056 0.512419 0.527212 0.558843 0.588492 0.605810 0.611200 0.617227 0.624062 0.628023 0.629824 0.633934 0.668591 0.668828 0.690433 0.702694 0.708080 0.725833 0.759049 0.794912 0.815568 0.838328 0.875216 0.894103 0.910502 0.911213 0.929636 0.936231 0.964351 0.969967 0.997640 1.005954 1.022086 1.045216 1.048643 1.097467 1.104415 1.119198 1.122324 1.137694 1.154539 1.170704 1.220727 1.250152 1.298505 1.312750 1.340943 1.387116 1.475747 1.481527 5.156794 5.161847 5.272443 7.367255 22.298981 22.344411 22.501033 22.516165 22.526327 22.548224 22.578569 22.612163 22.644754 22.655348 22.658881 22.665378 22.714638 22.770960 31.505706 191.602446 121.096356 22.046822 15.955871 15.955365 15.956169 15.957818 15.956684 15.955910 15.953261 15.955049 15.956804 15.956561 15.954667 15.956357 15.955312 15.955795 18.393240 17.453221 17.460178 17.474248 1.823326 1.488079 1.555135 1.667696 1.572419 1.657348 1.605782 1.750971 1.610206 1.550960 1.794984 1.431388 1.440511 1.518476 1.029220 1.101074 1.274249 1.316951 1.191174 1.317447 1.180113 1.296815 1.202599 1.242357 1.191049 1.207048 1.226523 1.209713 1.327493 1.239903 1.239468 1.285420 1.487794 1.356463 1.728741 1.388677 1.156711 1.132336 1.273689 1.870910 1.825198 1.666974 1.416091 1.578379 1.376966 1.730231 2.162918 1.700338 1.147598 1.121318 1.221391 1.427630 1.264264 1.121437 1.271617 1.201451 1.197543 1.393518 1.297850 1.281623 1.323573 1.359654 1.279023 1.325275 1.132022 1.358130 1.361568 1.335836 0.881789 0.990573 1.175654 1.202754 1.351903 1.155834 1.408320 1.065549 1.225378 0.961065 1.325195 1.331663 1.274954 2.148766 1.292699 1.477543 1.957250 1.812224 1.364105 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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 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 31 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 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 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 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|31 H 1S|2S 0.74107 1.22731 0.97809 1.00868 1.07349 0.88449 1.78801 1.81277 1.79355 0.21293 0.20921 0.21231 0.56070 0.87700 0.62899 0.34018 0.96159 0.51904 1.15982 0.83031 0.89552 0.74329 1.10402 0.92500 0.87872 0.28981 -0.10886 0.28797 1.17425 0.81419 0.71987 0.70126 0.84655 0.94913 0.88477 0.06419 0.22588 0.13800 1.17437 0.81421 0.71835 0.77454 0.79218 0.94902 0.88408 0.09573 0.31824 0.13493 1.17446 0.81399 0.76254 0.37494 0.87884 0.92120 0.76176 -0.10831 -0.20794 0.13292 1.17433 0.81413 0.71340 0.86297 0.86301 0.95734 0.82579 0.09557 0.33073 0.16387 1.17441 0.81402 0.75528 0.38515 0.88020 0.92057 0.77879 -0.16251 -0.22381 0.18921 1.17438 0.81404 0.75215 0.55166 0.89329 0.93200 0.79285 0.07105 0.15353 0.21333 1.17438 0.81404 0.75215 0.55170 0.89319 0.93201 0.79293 0.07017 0.15395 0.21378 1.17441 0.81406 0.75414 0.54724 0.91363 0.92703 0.76517 0.07731 0.16371 0.24156 1.17441 0.81406 0.75414 0.54725 0.91374 0.92692 0.76517 0.07783 0.16294 0.24158 1.17442 0.81416 0.75644 0.51570 0.90997 0.93232 0.76035 0.02811 0.09302 0.23586 1.17442 0.81416 0.75644 0.51570 0.90988 0.93242 0.76035 0.02736 0.09383 0.23583 1.17444 0.81418 0.76914 0.49239 0.88889 0.91126 0.77682 0.17250 0.11660 0.21293 1.17444 0.81418 0.76914 0.49237 0.88926 0.91110 0.77661 0.17272 0.11650 0.21281 1.17443 0.81418 0.75613 0.53133 0.92951 0.90931 0.76130 0.15041 -0.03010 0.24050 0.51039 0.25805 0.51040 0.25803 0.51099 0.22705 0.51098 0.22719 0.51058 0.22793 0.51059 0.22783 0.51356 0.25019 0.51356 0.25018 0.51571 0.24923 0.51571 0.24923 0.51594 0.25711 0.51594 0.25712 0.51627 0.24454 0.51627 0.24454 0.51576 0.25462 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 S 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 0.170605 -0.005612 -0.518087 -0.655653 0.495599 -0.801147 0.488681 -0.348283 -0.348310 -0.378246 -0.378039 -0.220367 -0.220389 -0.329151 -0.329138 -0.236987 0.231557 0.231574 0.261960 0.261833 0.261495 0.261582 0.236250 0.236259 0.235059 0.235054 0.226952 0.226949 0.239191 0.239192 0.229617 0.00000 9.58832140e-01 7.12997323e-04 1.39538929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4371 0.0018 0.3547 2.4628 -119.0857 -90.2397 -108.2758 -0.0464 5.3785 -0.0138 -13.2186 15.6273 -2.4087 -0.0464 5.3785 -0.0138 261.5492 0.3987 13.2541 -17.2703 0.5517 -44.7428 -12.4252 0.1954 8.9157 0.1042 -11026.8051 -565.8797 -338.5640 -4.2525 69.4968 -0.9517 0.3052 25.6716 0.4408 -1510.3955 -1940.8104 -166.3461 -0.1657 -7.6363 -0.3696 0 -994.3923886 4.19E-9 1.126E-4 -9.8277141,11.6185397,-1.7908256,-0.0344915,3.9987579,-0.0102694 C01 [X(C14H15N1S1)] 0.9588321 0.000713 0.1395389 @ -0.000266086 -0.000006029 -0.000026973 0.000105130 0.000001304 -0.000163973 0.000235346 -0.000002250 0.000443866 0.000066771 0.000005192 -0.000465429 -0.000240572 0.000003340 0.000059014 0.000517731 0.000003518 0.000129615 -0.000244174 0.000005623 -0.000016876 0.000105284 -0.000025990 -0.000105700 0.000107107 0.000023657 -0.000108947 0.000024551 0.000014543 0.000031666 0.000028280 -0.000017435 0.000026384 -0.000006102 -0.000007670 -0.000024230 -0.000013529 0.000003415 -0.000021627 -0.000077789 0.000070775 0.000150916 -0.000079942 -0.000072108 0.000151038 0.000039016 0.000003259 0.000011155 -0.000035238 0.000020887 -0.000120245 -0.000039274 -0.000021928 -0.000122168 -0.000017013 -0.000006451 0.000069266 -0.000012466 0.000003228 0.000071894 -0.000100417 0.000019260 0.000021273 -0.000096488 -0.000019540 0.000018868 0.000010659 0.000027837 0.000009779 0.000009798 -0.000027839 0.000008673 0.000009670 -0.000011098 -0.000004771 0.000009301 0.000011895 -0.000003945 0.000003349 -0.000000903 -0.000007442 0.000004170 0.000001122 -0.000005620 -0.000020663 0.000016308 -0.000003818 -0.000020662 -0.000016028 -0.000005085 -0.000005749 0.000000109 0.000003444 214.22149999999988 AuxInfo=1/0/N:16,12,13,10,11,8,9,3,14,15,4,6,5,7,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.2/rA:31SN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s5;s5;s7;s7;s10;s11;s2s8;s2s9;s12s13;s3;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210230 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H15NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.22149999999988 0 1 AuxInfo=1/0/N:16,12,13,10,11,8,9,3,14,15,4,6,5,7,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.2/rA:31SN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s5;s5;s7;s7;s10;s11;s2s8;s2s9;s12s13;s3;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23618.inp" -scrdir="/scratch/" chk=000210230-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 000210230 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 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 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 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 0 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 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| 0.000523 0.000112 0.068649 0.031016 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.717036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.6836704665 198 456 198 61 61 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 31 31 31 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 0 214.22149999999988 AuxInfo=1/0/N:16,12,13,10,11,8,9,3,14,15,4,6,5,7,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.2/rA:31SN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s5;s5;s7;s7;s10;s11;s2s8;s2s9;s12s13;s3;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.961168 0.000000 2.815352 4.391863 0.000000 1.897088 5.124902 1.547856 0.000000 4.204398 2.871951 1.520367 2.525942 0.000000 1.916517 7.834534 4.290534 2.874820 5.396105 0.000000 2.818577 9.310191 5.542592 4.258647 6.778159 1.510423 0.000000 5.049774 2.450637 2.564009 3.375891 1.418343 6.108443 7.504101 0.000000 5.050473 2.450651 2.564108 3.376014 1.418346 6.111530 7.508389 2.419219 0.000000 3.616095 10.095879 6.301967 5.095178 7.557160 2.544991 1.418957 8.454559 8.102311 0.000000 3.614875 10.089533 6.296858 5.092238 7.551426 2.544908 1.418958 8.091532 8.453371 2.442702 0.000000 4.819950 11.478175 7.575210 6.430915 8.888364 3.844981 2.460322 9.767738 9.465432 1.412573 2.823061 0.000000 4.819027 11.472576 7.570944 6.428575 8.883473 3.844923 2.460327 9.454850 9.767991 2.823080 1.412560 2.445810 0.000000 6.368487 1.367381 3.852571 4.593002 2.446946 7.287042 8.733115 1.413002 2.761145 9.660651 9.355672 11.007137 10.740106 0.000000 6.369010 1.367381 3.852631 4.593074 2.446939 7.289512 8.736641 2.761125 1.413008 9.365913 9.658386 10.750179 11.006238 2.326074 0.000000 5.324691 12.112212 8.139922 7.007352 9.486378 4.356145 2.845728 10.220381 10.226020 2.449620 2.449606 1.414496 1.414503 11.500887 11.505693 0.000000 2.956322 4.896875 1.105800 2.174064 2.168735 4.579211 5.694270 2.720367 3.422735 6.571397 6.225667 7.749210 7.457890 4.108731 4.585878 8.144797 0.000000 2.957077 4.896978 1.105808 2.174167 2.168757 4.582206 5.698370 3.422661 2.720575 6.235668 6.570438 7.467485 7.749564 4.585876 4.108924 8.149924 1.783178 0.000000 2.479687 5.065954 2.197472 1.104470 2.792088 2.995064 4.420462 3.803910 3.180916 5.050361 5.465870 6.446451 6.777298 4.805628 4.348552 7.199709 3.098286 2.528240 0.000000 2.479436 5.065210 2.197441 1.104488 2.791654 2.991019 4.415762 3.180360 3.803396 5.463493 5.043047 6.774173 6.439431 4.347874 4.804938 7.194520 2.528356 3.098358 1.798647 0.000000 2.473354 7.624502 4.423342 2.965845 5.364209 1.103291 2.174572 5.834728 6.199833 3.423026 2.705234 4.602215 4.095845 6.963354 7.260351 4.873446 4.618195 4.956438 3.217150 2.661971 0.000000 2.473578 7.630114 4.427677 2.968683 5.369313 1.103278 2.174662 6.201957 5.843216 2.705182 3.423281 4.095903 4.602482 7.263328 6.971434 4.873631 4.957787 4.625419 2.669119 3.215537 1.801214 0.000000 4.926552 3.426510 2.791860 3.481436 2.189533 5.986443 7.301617 1.096222 3.426176 8.373384 7.706125 9.623982 9.048645 2.177274 3.856393 9.929121 2.544443 3.773729 4.159924 3.077026 5.599226 6.265286 0.000000 4.927869 3.426519 2.792050 3.481678 2.189551 5.992139 7.309576 3.426185 1.096223 7.721003 8.376337 9.063857 9.628908 3.856412 2.177276 9.939596 3.773926 2.544787 3.077455 4.159569 6.265967 5.610209 4.355541 0.000000 3.662765 9.730154 6.094986 4.927289 7.274362 2.747798 2.178008 8.294523 7.639509 1.096734 3.436460 2.178283 3.919805 9.436948 8.889350 3.442790 6.528302 5.909734 4.675892 5.443374 3.749369 2.497437 8.355906 7.143591 0.000000 3.660578 9.718420 6.085548 4.921850 7.263733 2.747646 2.178001 7.623729 8.288118 3.436454 1.096733 3.919785 2.178266 8.873909 9.429241 3.442776 5.895213 6.522652 5.443434 4.666664 2.497706 3.749666 7.123811 8.353574 4.342083 0.000000 5.607760 12.148801 8.277578 7.183334 9.579902 4.720323 3.450382 10.548386 10.043083 2.176669 3.918837 1.095782 3.440019 11.766045 11.332925 2.180053 8.518916 8.056127 7.095137 7.621524 5.552882 4.796413 10.477103 9.541345 2.505804 5.015560 0.000000 5.606336 12.139390 8.270625 7.179600 9.571823 4.720238 3.450387 10.028827 10.545473 3.918857 2.176663 3.440021 1.095782 11.318891 11.761690 2.180064 8.043450 8.516494 7.623486 7.086985 4.796419 5.553200 9.522272 10.479107 5.015581 2.505791 4.347435 0.000000 7.148100 2.090395 4.746654 5.421673 3.446804 7.996749 9.426020 2.186455 3.856911 10.440396 9.933908 11.766793 11.319219 1.096179 3.302731 12.170662 4.836505 5.552814 5.713506 5.013114 7.555045 8.042337 2.518697 4.951671 10.288714 9.354878 12.574797 11.821967 0.000000 7.148936 2.090386 4.746749 5.421778 3.446800 8.000775 9.431873 3.856891 2.186460 9.946933 10.440693 11.332597 11.768896 3.302726 1.096179 12.178802 5.552866 4.836768 5.013768 5.712799 8.040951 7.564723 4.951651 2.518696 9.373066 10.283383 11.839660 12.573508 4.172872 0.000000 6.366955 13.196478 9.180112 8.084105 10.549077 5.451924 3.941506 11.283821 11.289797 3.443104 3.443094 2.181603 2.181614 12.576304 12.581448 1.095779 9.150458 9.155798 8.282166 8.276884 5.949095 5.949291 10.970459 10.981551 4.348477 4.348470 2.513459 2.513481 13.239236 13.247997 0.000000 C14H15NS 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 0 214.22149999999988 AuxInfo=1/0/N:16,12,13,10,11,8,9,3,14,15,4,6,5,7,2,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,13.3,14.3,15.2/rA:31SN2CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1s3;s3;s1;s6;s5;s5;s7;s7;s10;s11;s2s8;s2s9;s12s13;s3;s3;s4;s4;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9640288 0.1317439 0.1282116 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= 8515 NPrTT= 42575 LenC2= 7070 LenP2D= 22535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.15D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -994.165874487836 -994.238667244905 -0.072792757069 -994.378153546487 -0.139486301582 -994.382627937536 -0.004474391049 -994.391714875500 -0.009086937963 -994.392460880225 -0.000746004725 -994.392510275964 -0.000049395739 -994.392516825141 -0.000006549177 -994.392387404334 0.000129420807 -994.392387531392 -0.000000127059 -994.392387554752 -0.000000023359 -994.392387806671 -0.000000251919 -994.392387811773 -0.000000005102 -994.392387811982 -0.000000000209 -994.392387812045 -0.000000000063 -994.392387812047 -0.000000000001 -994.392387812 16 9.901442123628e+02 -4.369380818912e+03 1.365160548270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024044. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 4.18D+02 1.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 1.10D+02 1.88D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 6.15D-01 1.11D-01. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 5.40D-04 4.41D-03. 67 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 1.21D-07 4.45D-05. 10 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 5.31D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 1.12D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.091 0.019 161.162 20.459 0.064 99.737 409.049 0.007 337.682 56.924 0.154 176.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1478S 2017-11-11T06:48:13.000+01:00 -88.07538 -14.00034 -9.93955 -9.93948 -9.93948 -9.93339 -9.93302 -9.92353 -9.92010 -9.92008 -9.91975 -9.91032 -9.91019 -9.90991 -9.90972 -9.90969 -7.67596 -5.69953 -5.69507 -5.68445 -0.86574 -0.78386 -0.76463 -0.73066 -0.70082 -0.69561 -0.67777 -0.65523 -0.60570 -0.57588 -0.55755 -0.55014 -0.53683 -0.52370 -0.46395 -0.45963 -0.45075 -0.42576 -0.42214 -0.41389 -0.40627 -0.38935 -0.38671 -0.37751 -0.37739 -0.36895 -0.36048 -0.34532 -0.33947 -0.33550 -0.31639 -0.31239 -0.30350 -0.30219 -0.27856 -0.25295 -0.24426 -0.22998 -0.22256 -0.20381 -0.18891 -0.06570 -0.05411 -0.05062 -0.04106 -0.00138 0.03616 0.07324 0.07490 0.08846 0.09507 0.09752 0.10366 0.12457 0.12936 0.13174 0.13557 0.13975 0.14364 0.14628 0.15117 0.15695 0.16248 0.16657 0.17170 0.17226 0.19412 0.20532 0.20775 0.21593 0.22850 0.23784 0.25932 0.26027 0.26948 0.27394 0.28001 0.28010 0.28823 0.29101 0.30289 0.31520 0.31770 0.31939 0.32735 0.32754 0.33121 0.34318 0.34923 0.35606 0.35768 0.36141 0.36785 0.37068 0.39368 0.39684 0.39813 0.40260 0.41619 0.41679 0.42597 0.42865 0.43555 0.44786 0.44858 0.47399 0.48255 0.49035 0.50706 0.51242 0.52721 0.55884 0.58849 0.60581 0.61120 0.61723 0.62406 0.62802 0.62982 0.63394 0.66859 0.66883 0.69044 0.70270 0.70808 0.72583 0.75905 0.79491 0.81557 0.83833 0.87522 0.89410 0.91050 0.91121 0.92964 0.93623 0.96435 0.96997 0.99764 1.00596 1.02209 1.04522 1.04864 1.09747 1.10442 1.11920 1.12232 1.13769 1.15454 1.17070 1.22073 1.25015 1.29850 1.31275 1.34094 1.38712 1.47575 1.48153 5.15680 5.16185 5.27244 7.36725 22.29898 22.34441 22.50103 22.51617 22.52633 22.54822 22.57857 22.61216 22.64475 22.65535 22.65888 22.66538 22.71464 22.77096 31.50571 191.60245 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 S 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 0.170606 -0.005612 -0.518076 -0.655657 0.495598 -0.801150 0.488687 -0.348284 -0.348309 -0.378252 -0.378040 -0.220368 -0.220387 -0.329152 -0.329141 -0.236986 0.231555 0.231572 0.261960 0.261833 0.261494 0.261582 0.236251 0.236260 0.235060 0.235055 0.226953 0.226948 0.239191 0.239193 0.229616 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 S N C C C C C C C C C C C C C C 0.170606 -0.005612 -0.054949 -0.131863 0.495598 -0.278074 0.488687 -0.112033 -0.112049 -0.143192 -0.142986 0.006585 0.006561 -0.089961 -0.089949 -0.007369 0.00000 9.58329490e-01 -4.75492583e-05 -1.42923809e-01 2.65090890e+02 1.90645240e-02 1.61161747e+02 2.04587902e+01 6.36350006e-02 9.97370150e+01 -25.9195 -12.4092 -3.9665 0.0003 0.0006 0.0023 6.6155 14.3665 25.1440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.1286 -6.4801 23.3098 34.2958 36.4089 75.8797 85.6911 148.3671 187.6002 273.0152 287.7756 324.2511 331.7755 368.8660 402.3379 473.2438 512.0359 548.9629 563.0193 616.5598 655.8146 663.5832 699.4542 705.5702 754.3881 776.4135 777.0625 799.4212 810.5638 850.4120 851.0107 887.2918 891.0867 924.0160 960.5560 965.2689 968.7084 975.5273 976.9040 989.9293 995.4467 1025.3739 1027.9413 1062.2614 1069.8817 1074.8169 1120.9727 1128.7433 1172.8222 1187.3036 1213.4748 1216.2629 1222.4982 1226.0428 1259.4071 1259.9428 1310.6816 1316.0998 1324.8918 1336.5296 1385.2908 1404.4272 1440.1805 1450.6742 1461.0297 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