Gaussian 09 GINC-KIMIK2070 CBGUSER 000138225 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.13589999999999 0 1 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23738.inp" -scrdir="/scratch/" chk=000138225.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 5 8 4 5 6 9 7 10 11 12 13 14 15 16 17 18 19 1.5926 1.4647 1.1745 1.5408 1.5352 1.5328 1.0984 1.522 1.0971 1.0967 1.0973 1.0998 1.0951 1.0952 1.0954 1.0937 1.0945 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 6 3 3 3 7 7 10 2 2 2 3 3 12 3 3 3 14 14 15 4 4 4 17 17 18 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 5 6 9 6 9 9 7 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 114.8786 113.8889 109.8264 107.5586 110.8372 107.1208 107.3114 113.6438 108.8725 110.3353 108.1936 109.0048 106.5252 110.8453 110.9324 109.8317 110.3171 108.2365 106.5487 111.8439 110.8464 110.5217 108.1985 107.6718 107.5974 111.6094 111.1281 109.9493 108.6592 107.3667 107.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 1 1 8 8 2 2 13 13 -1 -2 180.9737 estimate D2E/DX2|estimate D2E/DX2 179.4477 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 8 8 8 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 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 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 3 12 13 7 10 11 7 10 11 7 10 11 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 177.6378 -59.4443 58.0806 58.7269 179.3815 -64.0501 -176.2965 -55.6418 60.9266 -59.8183 60.8364 177.4048 65.7863 -57.4869 -173.7046 -58.6496 178.0772 61.8595 -175.4186 61.3082 -54.9095 -59.7561 179.4013 60.1946 66.9587 -53.8839 -173.0906 -176.3896 62.7677 -56.439 -68.3893 53.077 172.5771 170.575 -67.9587 51.5413 55.1161 176.5824 -63.9176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2637 LenP2D= 9323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00254 0.00329 0.00363 0.00502 0.00718 0.03319 0.03467 0.04243 0.04731 0.04822 0.04843 0.05130 0.05447 0.05500 0.05546 0.05624 0.06090 0.08671 0.11357 0.11633 0.12476 0.14078 0.15993 0.16000 0.16005 0.16020 0.16036 0.16095 0.17343 0.17603 0.22454 0.23822 0.27838 0.29068 0.29902 0.30667 0.33172 0.33861 0.34004 0.34070 0.34094 0.34201 0.34222 0.34249 0.34278 0.34406 0.34838 0.35037 0.55174 1.36790 RFO step: Lambda=-5.66123034D-06. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000759 0.000141 0.000386 0.000078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.334279e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 5 8 4 5 6 9 7 10 11 12 13 14 15 16 17 18 19 1.637 1.4294 1.2041 1.5506 1.5588 1.5461 1.1112 1.5449 1.1081 1.1083 1.1078 1.109 1.1053 1.1061 1.1051 1.1053 1.1066 1.1049 -DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 5 4 4 4 5 5 6 3 3 3 7 7 10 2 2 2 3 3 12 3 3 3 14 14 15 4 4 4 17 17 18 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 5 6 9 6 9 9 7 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 179.9881 112.6988 111.2132 108.1895 110.9466 104.8748 108.6091 114.7895 107.7318 109.0737 109.0986 109.6091 106.176 113.2457 108.8266 108.8583 109.8338 108.8614 107.0232 110.905 111.592 110.6325 107.9141 107.7884 107.8585 111.9618 111.2918 110.6431 108.0336 107.0583 107.6497 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 A32 1 8 2 13 -1 179.7517 -DE/DX|=|0.0004 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 8 8 8 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 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 3 12 13 7 10 11 7 10 11 7 10 11 2 12 13 2 12 13 2 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 -176.511 -54.0588 62.2562 59.5077 -178.7529 -63.9161 -175.1802 -53.4408 61.396 -55.9812 65.7582 -179.405 61.7867 -60.1037 -176.9822 -63.67 174.4395 57.561 179.2514 57.3609 -59.5175 -61.4055 178.2444 58.1497 64.8795 -55.4706 -175.5653 179.6465 59.2964 -60.7983 -66.5041 54.5204 174.1608 172.5031 -66.4724 53.168 56.6334 177.6579 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.766999 0.000000 5.070407 2.470264 0.000000 5.701838 3.075829 1.540811 0.000000 3.645614 1.464661 1.535167 2.578108 0.000000 5.538829 2.941731 1.532814 2.515097 2.525931 0.000000 5.943936 3.738033 2.563551 1.522047 3.093767 3.894957 0.000000 1.592630 1.174488 3.538863 4.166545 2.229807 4.015061 4.597280 0.000000 5.774625 3.391647 1.098430 2.145186 2.134508 2.134967 2.781347 4.341423 0.000000 6.742981 4.048270 2.161355 1.097146 3.507069 2.702292 2.136152 5.181483 2.464703 0.000000 5.390094 2.806429 2.179721 1.096662 2.869559 2.767310 2.146257 3.873845 3.063182 1.758086 0.000000 3.738204 2.120794 2.175015 2.817378 1.097328 3.480874 2.745277 2.569370 2.477746 3.809194 3.216696 0.000000 3.708046 2.108955 2.150103 3.502530 1.099775 2.758690 4.049897 2.545106 2.405039 4.297807 3.871980 1.760996 0.000000 5.247749 2.690404 2.190440 2.777743 2.851703 1.095140 4.224885 3.741650 3.066057 3.049802 2.579007 3.851561 3.227162 0.000000 5.484648 3.226123 2.178001 3.477656 2.732961 1.095170 4.725271 4.106732 2.494945 3.715739 3.776331 3.743631 2.512587 1.774226 0.000000 6.622670 3.974962 2.174055 2.761498 3.478365 1.095362 4.167778 5.082131 2.448809 2.490539 3.123780 4.318457 3.722126 1.768458 1.767644 0.000000 5.153649 3.325750 2.904266 2.176923 2.860717 4.302923 1.093723 3.967137 3.262440 3.058199 2.471937 2.263755 3.854534 4.512865 5.031617 4.804193 0.000000 6.456283 4.339966 2.779721 2.171500 3.361220 4.183534 1.094472 5.157845 2.550730 2.536449 3.065995 2.889288 4.117337 4.751198 4.876367 4.365214 1.777656 0.000000 6.747978 4.582541 3.500079 2.156999 4.125010 4.664705 1.094911 5.433382 3.736772 2.412617 2.504169 3.790531 5.116026 4.882072 5.593454 4.784543 1.763506 1.771086 0.000000 3.1695751 0.7449142 0.6456501 -9.88838 -9.88023 -9.87932 -7.69232 -5.71528 -5.70745 -5.70430 -0.92239 -0.75345 -0.72857 -0.67331 -0.63898 -0.56664 -0.52388 -0.47335 -0.44001 -0.42666 -0.39737 -0.38116 -0.37881 -0.37049 -0.35007 -0.33437 -0.32129 -0.30877 -0.29289 -0.28336 -0.27987 -0.24279 -0.21974 -0.06771 -0.01660 0.05312 0.08735 0.09453 0.10567 0.11461 0.12898 0.14067 0.15187 0.16284 0.16608 0.17164 0.18581 0.19356 0.19551 0.20297 0.22563 0.23325 0.24011 0.25186 0.26806 0.29178 0.29993 0.30768 0.31750 0.33362 0.36265 0.37661 0.38205 0.39371 0.42196 0.44834 0.45827 0.47902 0.49922 0.52147 0.52559 0.56564 0.57415 0.58820 0.67818 0.67892 0.73026 0.81579 0.84208 0.86938 0.90288 0.96831 0.97746 1.01804 1.05613 1.06376 1.08118 1.10369 1.12423 1.14925 1.16922 1.23037 1.26179 1.31407 1.39119 1.42772 5.09523 5.09957 5.18859 7.35501 22.44717 22.48240 22.58490 22.62513 22.66125 22.67808 31.50099 191.59009 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 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 -88.08933 -14.03293 -9.98719 -9.94914 -9.90651 -9.88838 -9.88023 -9.87932 -7.69232 -5.71528 -5.70745 -5.70430 -0.92239 -0.75345 -0.72857 -0.67331 -0.63898 -0.56664 -0.52388 -0.47335 -0.44001 -0.42666 -0.39737 -0.38116 -0.37881 -0.37049 -0.35007 -0.33437 -0.32129 -0.30877 -0.29289 -0.28336 -0.27987 -0.24279 -0.21974 -0.06771 -0.01660 0.05312 0.08735 0.09453 0.10567 0.11461 0.12898 0.14067 0.15187 0.16284 0.16608 0.17164 0.18581 0.19356 0.19551 0.20297 0.22563 0.23325 0.24011 0.25186 0.26806 0.29178 0.29993 0.30768 0.31750 0.33362 0.36265 0.37661 0.38205 0.39371 0.42196 0.44834 0.45827 0.47902 0.49922 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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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74106 1.22734 0.97761 1.00885 1.08932 0.81952 1.79124 1.80496 1.80006 0.21322 0.21005 0.21095 0.59475 0.78012 0.71416 0.29641 0.81932 0.73202 1.15951 0.83052 0.88111 0.60608 1.00647 1.00885 1.00273 -0.07398 0.25053 0.18628 1.17432 0.81412 0.72815 0.53725 0.85925 0.86880 0.89588 0.04550 0.00695 0.10542 1.17426 0.81426 0.72590 0.60164 0.91370 0.86341 0.89742 0.17654 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AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.841152 0.000000 5.093985 2.496382 0.000000 5.191417 3.066000 1.550585 0.000000 4.270578 1.429432 1.558790 2.588347 0.000000 5.187075 3.047441 1.546106 2.555324 2.558016 0.000000 5.816058 3.712683 2.607683 1.544943 3.134899 3.959681 0.000000 1.637028 1.204134 3.550583 3.853276 2.633566 3.843208 4.504303 0.000000 6.120414 3.391009 1.111247 2.171392 2.134018 2.172981 2.811266 4.530016 0.000000 6.049895 4.052996 2.163038 1.108079 3.523463 2.714669 2.175995 4.793659 2.511674 0.000000 4.364679 2.779932 2.180789 1.108310 2.856951 2.800151 2.182770 3.245709 3.086951 1.772135 0.000000 4.744819 2.071825 2.197448 2.839419 1.107780 3.514695 2.791938 3.169459 2.441345 3.840350 3.237080 0.000000 4.744891 2.073151 2.185731 3.531921 1.109003 2.767980 4.123787 3.170706 2.441854 4.333908 3.861275 1.782243 0.000000 4.382392 2.788542 2.198113 2.825737 2.854473 1.105307 4.296912 3.261127 3.101229 3.075707 2.617259 3.877345 3.184146 0.000000 5.540245 3.374034 2.207352 3.527071 2.789579 1.106055 4.799527 4.194130 2.527136 3.736758 3.821345 3.786980 2.539791 1.788055 0.000000 6.089358 4.072595 2.194490 2.795386 3.522063 1.105090 4.224529 4.825032 2.522018 2.492265 3.148409 4.360812 3.765291 1.785847 1.787249 0.000000 5.269723 3.282955 2.947177 2.210390 2.889276 4.375114 1.105307 3.999513 3.263650 3.108385 2.528581 2.295238 3.905099 4.595445 5.111391 4.870217 0.000000 6.718317 4.350256 2.846731 2.202983 3.444248 4.257802 1.106637 5.295786 2.598120 2.575004 3.111416 2.966829 4.248069 4.832808 4.960705 4.429449 1.789882 0.000000 6.287616 4.548859 3.553454 2.193481 4.165161 4.741855 1.104933 5.165355 3.794607 2.478681 2.547271 3.840501 5.189803 4.965462 5.679799 4.855531 1.777385 1.785216 0.000000 2.5840597 0.7696454 0.6900547 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 13403 LenC2= 2640 LenP2D= 9327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.01D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -687.322440000845 -687.256836072789 0.065603928056 -687.439980229597 -0.183144156808 -687.499249850023 -0.059269620426 -687.533125709250 -0.033875859227 -687.535920625624 -0.002794916374 -687.536536897693 -0.000616272069 -687.536557877733 -0.000020980040 -687.536558606521 -0.000000728788 -687.536661312763 -0.000102706243 -687.536661308033 0.000000004730 -687.536661229216 0.000000078817 -687.536661390549 -0.000000161333 -687.536661395783 -0.000000005234 -687.536661395914 -0.000000000131 -687.536661395923 -0.000000000009 -687.536661395918 0.000000000005 -687.536661396 17 6.856107631935e+02 -2.452987396827e+03 6.624813731282e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19650059. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.65794045e-01 7.96972422e-02 5.17373924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024510307 -0.005086718 0.002662493 -0.097420681 0.018252885 -0.007365075 -0.003021796 0.002628055 -0.007110445 0.002183055 -0.000463295 0.002914407 -0.040231277 0.008796386 0.010000950 -0.000435883 0.002546909 0.002037069 -0.001336287 -0.004459767 -0.001735303 0.113747978 -0.021382172 -0.007702546 -0.002939390 -0.001699947 0.008281752 -0.005382574 0.005162648 -0.001389254 0.004715689 0.002213630 -0.005898668 0.001189848 -0.006704226 -0.000392811 0.003355840 0.004444779 0.002296901 0.004123814 -0.001157932 -0.004814757 0.003576960 0.006160068 0.003268841 -0.006223474 0.001913751 -0.001137239 0.006049059 -0.004312484 0.001476175 -0.002878405 -0.001165695 0.007290260 -0.003582783 -0.005686875 -0.002682751 0.113747978 0.021553757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.564668769460 -687.565519198932 -0.000850429471 -687.565521145595 -0.000001946663 -687.565519170790 0.000001974805 -687.565525416828 -0.000006246039 -687.565591666530 -0.000066249702 -687.565591733340 -0.000000066810 -687.565591699676 0.000000033664 -687.565591769743 -0.000000070067 -687.565591780564 -0.000000010820 -687.565591781272 -0.000000000708 -687.565591781301 -0.000000000029 -687.565591781296 0.000000000005 -687.565591781 13 6.849663924371e+02 -2.442021947086e+03 6.573995033731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19649476. IVT= 56208 IEndB= 56208 NGot= 402653184 MDV= 383958412 LenX= 383958412 LenY= 383945871 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -88.067151 -14.039815 -9.993353 -9.968254 -9.923376 -9.901393 -9.892954 -9.891368 -7.668760 -5.692981 -5.681964 -5.681885 -0.885398 -0.759667 -0.708512 -0.677408 -0.655555 -0.577075 -0.542315 -0.473866 -0.440995 -0.436855 -0.384118 -0.380528 -0.377042 -0.372828 -0.352255 -0.337429 -0.324567 -0.317807 -0.299160 -0.295044 -0.290047 -0.207789 -0.207433 -0.019705 -0.018081 0.038864 0.072429 0.083872 0.096786 0.104485 0.119449 0.131039 0.137500 0.146604 0.152253 0.155623 0.169008 0.180670 0.190297 0.195159 0.208214 0.223297 0.232509 0.247749 0.261112 0.280551 0.295552 0.301698 0.311872 0.318177 0.342674 0.366486 0.370159 0.402897 0.409669 0.418777 0.449850 0.473282 0.480190 0.484413 0.525103 0.578251 0.590248 0.595057 0.714467 0.723985 0.774185 0.835562 0.847277 0.869441 0.902029 0.960588 0.988199 1.030099 1.043448 1.063773 1.066649 1.099463 1.104576 1.133552 1.151502 1.215382 1.248273 1.269764 1.370676 1.422502 5.119798 5.120272 5.192039 7.345662 22.391127 22.455873 22.566323 22.610141 22.639224 22.652598 31.480954 191.573181 121.096217 22.042849 15.954732 15.958986 15.959517 15.958525 15.956917 15.957600 18.391672 17.448997 17.467819 17.467927 2.144106 1.515195 1.909441 1.783899 1.514831 1.413064 1.385680 1.369968 1.010785 1.034638 1.213393 1.107032 1.879309 1.330883 1.253877 1.179874 1.233667 1.147535 1.277106 1.159295 1.264916 1.852501 1.840442 1.934690 1.906576 2.465033 1.137953 1.037537 1.125731 1.136441 1.066648 1.475290 1.078306 1.015330 1.266661 1.365499 0.987409 0.994885 1.107011 0.997555 1.256955 1.472971 1.218412 1.492157 1.244908 1.423298 1.425287 1.514243 1.540909 1.745381 1.778433 1.654060 1.894503 1.982559 1.949721 2.070317 2.133064 1.663017 2.115433 2.227182 1.762088 2.785929 2.642205 2.646659 2.416402 2.196549 2.603216 4.580828 2.903259 3.005643 2.882688 3.161653 3.094011 2.700648 2.841240 2.568363 2.567793 2.642701 2.634566 2.674032 2.634274 2.628425 3.002289 2.789880 2.714550 3.482358 13.848909 13.849043 13.933095 29.696234 57.403580 57.414971 57.400691 57.402169 57.386393 57.372259 80.069011 495.086183 6.849663924371D+02 PT666S 2017-07-12T17:16:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C H H H H H H H H H H H 0.169052 0.141907 -0.035627 -0.369773 -0.484134 -0.722311 -0.716403 -0.420851 0.197421 0.203026 0.222213 0.255024 0.242662 0.236889 0.209708 0.216863 0.221521 0.209434 0.223380 0.00000 -9.90139 -9.89295 -9.89137 -7.66876 -5.69298 -5.68196 -5.68189 -0.88540 -0.75967 -0.70851 -0.67741 -0.65555 -0.57708 -0.54231 -0.47387 -0.44100 -0.43686 -0.38412 -0.38053 -0.37704 -0.37283 -0.35225 -0.33743 -0.32457 -0.31781 -0.29916 -0.29504 -0.29005 -0.20779 -0.20743 -0.01971 -0.01808 0.03886 0.07243 0.08387 0.09679 0.10449 0.11945 0.13104 0.13750 0.14660 0.15225 0.15562 0.16901 0.18067 0.19030 0.19516 0.20821 0.22330 0.23251 0.24775 0.26111 0.28055 0.29555 0.30170 0.31187 0.31818 0.34267 0.36649 0.37016 0.40290 0.40967 0.41878 0.44985 0.47328 0.48019 0.48441 0.52510 0.57825 0.59025 0.59506 0.71447 0.72399 0.77418 0.83556 0.84728 0.86944 0.90203 0.96059 0.98820 1.03010 1.04345 1.06377 1.06665 1.09946 1.10458 1.13355 1.15150 1.21538 1.24827 1.26976 1.37068 1.42250 5.11980 5.12027 5.19204 7.34566 22.39113 22.45587 22.56632 22.61014 22.63922 22.65260 31.48095 191.57318 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 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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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74106 1.22733 0.97770 1.00914 1.08801 0.82629 1.79372 1.80386 1.79772 0.21256 0.21051 0.21175 0.62876 0.76111 0.68090 0.47655 0.83238 0.61996 1.15911 0.83116 0.84381 0.48403 1.02105 1.05150 1.03193 -0.04307 0.30874 0.06073 1.17438 0.81417 0.72827 0.54791 0.85164 0.86585 0.88189 0.07411 0.01318 0.08339 1.17430 0.81428 0.72405 0.61862 0.91782 0.85480 0.88147 0.18156 0.04486 0.14360 1.17431 0.81429 0.73462 0.64347 0.80904 0.96930 0.86579 0.07753 0.22025 0.12399 1.17425 0.81433 0.72396 0.70092 0.92494 0.87026 0.91168 0.22871 0.14543 0.20740 1.17425 0.81438 0.72393 0.69115 0.91628 0.87835 0.90985 0.22820 0.15050 0.22079 1.17457 0.81431 0.79987 0.63437 0.90422 0.78006 0.85632 0.17664 0.22205 0.17730 0.51447 0.28400 0.51375 0.28313 0.51196 0.27209 0.51173 0.24093 0.51080 0.25126 0.50882 0.26217 0.51071 0.27804 0.51032 0.27076 0.51270 0.26544 0.51051 0.28120 0.51030 0.26463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C H H H H H H H H H H H 0.100682 0.251016 -0.034779 -0.355364 -0.432587 -0.701866 -0.707682 -0.539712 0.201526 0.203122 0.215958 0.247343 0.237942 0.229010 0.211249 0.218916 0.221864 0.208290 0.225072 0.00000 -1.52353323e+00 1.93332067e-01 9.23600814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8724 0.4914 2.3476 4.5550 -65.8129 -56.9509 -56.9081 0.6181 3.9104 0.2508 -5.9222 2.9397 2.9825 0.6181 3.9104 0.2508 -79.0990 7.3411 46.5218 -16.9951 4.7350 22.4338 -20.2200 3.2698 15.0825 -0.9294 -1651.2815 -473.0039 -356.6947 -0.3936 207.0821 -0.1115 -12.3323 187.0800 -15.9591 -345.2785 -326.2003 -134.6834 -6.4955 68.0198 1.2275 0 -687.5655918 3.356E-9 2.726E-4 -4.4030406,2.1856248,2.2174158,0.4595764,2.9073071,0.18647 C01 [X(C6H11N1S1)] -1.5235332 0.1933321 0.9236008 @ 0.000259792 -0.000086569 -0.000383293 0.000472569 -0.000326632 -0.000102477 0.000334428 0.000506775 -0.000192289 -0.000252390 -0.000560045 -0.000089353 -0.001361352 0.000244089 0.000677915 -0.000204797 0.000042682 0.000169725 0.000000984 0.000237203 -0.000162417 -0.000020129 0.000173367 0.000194967 0.000047577 -0.000164094 0.000162780 0.000049385 0.000065612 -0.000008099 0.000074797 0.000086928 0.000023935 0.000129876 -0.000019055 -0.000161077 0.000293293 -0.000015857 -0.000202341 0.000114914 -0.000048146 -0.000018034 -0.000003622 -0.000016191 0.000005057 0.000087832 -0.000053366 -0.000048459 0.000018574 -0.000035435 0.000062846 -0.000039198 -0.000005060 0.000058549 -0.000002534 -0.000026206 0.000012063 118.13589999999999 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000138225 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.13589999999999 0 1 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19529.inp" -scrdir="/scratch/" chk=000138225-Freq.chk nprocshared=4 mem=3GB #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 000138225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 14 12 12 12 12 12 12 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 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 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 (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| 0.001458 0.000286 0.131775 0.036401 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.602777e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 412.0904461512 110 248 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.841152 0.000000 5.093985 2.496381 0.000000 5.191417 3.065999 1.550584 0.000000 4.270579 1.429432 1.558789 2.588347 0.000000 5.187076 3.047441 1.546106 2.555323 2.558016 0.000000 5.816058 3.712683 2.607683 1.544944 3.134900 3.959681 0.000000 1.637028 1.204135 3.550583 3.853276 2.633567 3.843208 4.504304 0.000000 6.120414 3.391009 1.111247 2.171391 2.134018 2.172981 2.811265 4.530016 0.000000 6.049894 4.052995 2.163037 1.108079 3.523463 2.714668 2.175995 4.793659 2.511673 0.000000 4.364679 2.779931 2.180789 1.108310 2.856952 2.800150 2.182771 3.245709 3.086951 1.772135 0.000000 4.744819 2.071825 2.197448 2.839419 1.107780 3.514695 2.791938 3.169460 2.441345 3.840349 3.237081 0.000000 4.744891 2.073151 2.185732 3.531921 1.109003 2.767980 4.123788 3.170706 2.441855 4.333908 3.861275 1.782243 0.000000 4.382393 2.788542 2.198113 2.825737 2.854473 1.105307 4.296913 3.261127 3.101230 3.075707 2.617259 3.877345 3.184146 0.000000 5.540246 3.374034 2.207353 3.527072 2.789580 1.106056 4.799528 4.194130 2.527137 3.736758 3.821344 3.786980 2.539791 1.788055 0.000000 6.089358 4.072595 2.194490 2.795386 3.522063 1.105090 4.224529 4.825032 2.522018 2.492265 3.148409 4.360812 3.765291 1.785847 1.787248 0.000000 5.269723 3.282955 2.947176 2.210389 2.889276 4.375113 1.105306 3.999514 3.263649 3.108384 2.528581 2.295238 3.905099 4.595445 5.111391 4.870216 0.000000 6.718318 4.350255 2.846731 2.202983 3.444248 4.257802 1.106637 5.295786 2.598119 2.575004 3.111416 2.966829 4.248069 4.832809 4.960705 4.429448 1.789882 0.000000 6.287616 4.548859 3.553454 2.193482 4.165162 4.741855 1.104933 5.165355 3.794607 2.478681 2.547271 3.840502 5.189804 4.965462 5.679800 4.855531 1.777385 1.785216 0.000000 C6H11NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.2,7.2,8.1/rA:19S1N2CCCCCC2HHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 2.5840595 0.7696453 0.6900546 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= 2775 NPrTT= 13403 LenC2= 2640 LenP2D= 9327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.01D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -687.400560125436 -687.417094476268 -0.016534350832 -687.471569605753 -0.054475129486 -687.300924031737 0.170645574016 -687.553527951691 -0.252603919954 -687.563655781202 -0.010127829511 -687.565492898037 -0.001837116835 -687.565559726939 -0.000066828902 -687.565562623134 -0.000002896195 -687.565553105431 0.000009517703 -687.565553015605 0.000000089826 -687.565553035613 -0.000000020008 -687.565553232703 -0.000000197090 -687.565553237522 -0.000000004819 -687.565553237815 -0.000000000293 -687.565553237844 -0.000000000028 -687.565553237850 -0.000000000006 -687.565553238 17 6.849665453660e+02 -2.442022141324e+03 6.573995965686e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19649660. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19644252. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 2.49D+02 1.00D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 1.86D+02 2.74D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 8.25D-01 2.29D-01. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 1.78D-03 1.11D-02. 28 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 3.04D-07 6.57D-05. 5 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 1.28D-11 9.59D-07. 1 vectors produced by pass 6 Test12= 4.37D-15 1.67D-09 XBig12= 2.61D-15 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.247 -7.517 69.563 -16.189 2.354 67.699 251.177 -27.834 99.004 -61.507 11.602 118.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT381.100S 2017-07-12T17:18:54.000+02:00 -88.06715 -14.03981 -9.99335 -9.96824 -9.92337 -9.90139 -9.89295 -9.89137 -7.66876 -5.69298 -5.68197 -5.68189 -0.88539 -0.75966 -0.70851 -0.67741 -0.65556 -0.57707 -0.54231 -0.47386 -0.44099 -0.43684 -0.38412 -0.38053 -0.37704 -0.37283 -0.35225 -0.33743 -0.32457 -0.31781 -0.29916 -0.29504 -0.29005 -0.20779 -0.20743 -0.01970 -0.01808 0.03887 0.07244 0.08387 0.09679 0.10448 0.11945 0.13104 0.13751 0.14661 0.15226 0.15562 0.16901 0.18067 0.19031 0.19516 0.20821 0.22330 0.23250 0.24775 0.26114 0.28056 0.29555 0.30171 0.31187 0.31819 0.34267 0.36649 0.37016 0.40290 0.40969 0.41878 0.44988 0.47329 0.48019 0.48442 0.52512 0.57825 0.59025 0.59507 0.71449 0.72398 0.77420 0.83557 0.84728 0.86946 0.90203 0.96060 0.98822 1.03010 1.04345 1.06378 1.06665 1.09946 1.10459 1.13355 1.15150 1.21538 1.24828 1.26977 1.37069 1.42252 5.11983 5.12028 5.19201 7.34565 22.39112 22.45588 22.56633 22.61014 22.63923 22.65261 31.48097 191.57318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N C C C C C C H H H H H H H H H H H 0.100697 0.250968 -0.034803 -0.355233 -0.432379 -0.701998 -0.707777 -0.539715 0.201520 0.203110 0.215923 0.247313 0.237891 0.229024 0.211259 0.218951 0.221864 0.208307 0.225078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N C C C C C C 0.100697 0.250968 0.166718 0.063800 0.052824 -0.042764 -0.052529 -0.539715 0.00000 -1.71043107e+00 2.65615537e-01 4.63846239e-01 1.24247415e+02 -7.51662581e+00 6.95634658e+01 -1.61888319e+01 2.35366422e+00 6.76990987e+01 -16.2400 -7.8368 -0.0025 -0.0023 -0.0011 4.5313 14.4815 19.6464 68.2735 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.7193 18.8175 68.1865 134.1827 214.9907 217.7043 239.2121 276.0136 356.0339 391.4614 391.9199 435.1991 511.2079 663.7026 749.9263 796.5227 891.6022 921.3903 961.0264 1012.5285 1043.3481 1068.8085 1123.5200 1137.3356 1179.3365 1241.9726 1261.1245 1293.2901 1316.6356 1349.5295 1354.8116 1392.5189 1394.7068 1464.8122 1466.5120 1478.3277 1479.8283 1483.3136 1492.5654 2213.3628 2962.0675 2975.1625 2977.0221 2979.6656 2980.4400 3019.0970 3028.8902 3071.7780 3073.3842 3076.5344 3081.0787 6.1386 4.5354 2.6894 2.0296 1.5881 1.3135 1.7624 2.0009 2.0943 11.2128 10.7445 2.5663 3.3612 3.9335 2.0044 1.3807 1.9364 1.6055 1.2078 1.4978 2.9597 2.2214 2.1823 2.5797 2.2759 1.1901 1.1258 1.3092 1.3420 1.5643 1.3152 1.2102 1.2147 1.0656 1.0671 1.0464 1.0548 1.0587 1.0516 12.2272 1.0714 1.0529 1.0393 1.0631 1.0470 1.1023 1.1009 1.1005 1.0995 1.0987 1.0996 0.0000 0.0009 0.0074 0.0215 0.0432 0.0367 0.0594 0.0898 0.1564 1.0124 0.9724 0.2864 0.5175 1.0209 0.6642 0.5161 0.9070 0.8031 0.6572 0.9047 1.8982 1.4951 1.6231 1.9660 1.8650 1.0815 1.0550 1.2901 1.3706 1.6785 1.4223 1.3826 1.3921 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