Gaussian 09 GINC-KIMIK2066 CBGUSER 000079796 EM64L-G09RevD.01 12-Jun-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 179.60629999999992 0 1 AuxInfo=1/0/N:11,7,8,10,5,6,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:18ClSN2N2C3C3CCC3C3CHHHHHHH/rB:;;;;s3s5;s2s5;s2s6;s1s4s5;s3s4;s10;s7;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-988.inp" -scrdir="/scratch/" chk=000079796.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 000079796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 10 11 11 11 9 7 8 6 10 9 10 6 7 9 8 12 13 14 15 11 16 17 18 1.7158 1.829 1.8279 1.346 1.3481 1.3496 1.3508 1.3861 1.4864 1.3761 1.498 1.0936 1.0936 1.0934 1.0934 1.4915 1.094 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 9 6 6 7 3 3 5 2 2 2 5 5 12 2 2 2 6 6 14 1 1 4 3 3 4 10 10 10 16 16 17 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 10 10 7 9 9 5 8 8 5 12 13 12 13 13 6 14 15 14 15 15 4 5 5 4 11 11 16 17 18 17 18 18 95.1966 114.3542 115.3333 116.9091 116.374 126.7169 123.819 120.8257 115.3553 106.0757 108.9015 108.8918 111.3811 111.3977 110.0601 106.4621 109.5341 109.5274 110.7165 110.7015 109.8348 114.379 122.789 122.832 127.2875 116.4004 116.312 109.7172 110.9345 110.6799 108.6671 108.7396 108.0398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 10 10 6 6 10 10 9 9 7 7 9 9 6 6 6 9 9 9 6 6 7 7 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 8 8 8 6 6 10 10 9 9 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 5 12 13 6 14 15 5 8 4 11 1 5 3 11 3 8 3 8 2 12 13 2 12 13 1 4 1 4 2 14 15 2 14 15 16 17 18 16 17 18 0.2982 -119.6822 120.293 -0.3009 -120.0519 119.4285 0.0004 -179.9803 0.0101 179.9095 -179.9647 0.0011 -0.0108 -179.9103 -179.9843 -0.0026 -0.0086 179.973 -0.2228 118.1279 -118.5708 179.8045 -61.8449 61.4564 179.9706 0.0077 -0.0564 179.9807 -179.7906 -60.8096 61.2448 0.2272 119.2081 -118.7374 -94.2273 25.848 145.7686 85.6834 -154.2413 -34.3207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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 18 18 18 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= 3916 NPrTT= 19165 LenC2= 3624 LenP2D= 12363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00550 0.00873 0.01325 0.01513 0.01599 0.01791 0.02359 0.02390 0.02392 0.04674 0.06432 0.07119 0.07436 0.07555 0.07675 0.10611 0.10695 0.10936 0.11126 0.15362 0.16015 0.16029 0.16235 0.23215 0.23756 0.24585 0.24802 0.25000 0.25015 0.25112 0.27387 0.28431 0.31863 0.33563 0.34275 0.34318 0.34358 0.34372 0.34400 0.34412 0.34423 0.34888 0.43847 0.48052 0.50950 0.53017 0.54603 0.59742 RFO step: Lambda=-1.09682975D-05. 1 2 3 0.00193251 0.00000410 0.00000000 0.00000408 0.00000153 0.00000153 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.45116 3.61917 3.59344 2.57428 2.59275 2.53138 2.59651 2.68625 2.84246 2.66551 2.85760 2.08463 2.08455 2.08383 2.08392 2.84413 2.09203 2.07989 2.08118 1.63689 2.03720 2.05387 2.05081 1.99733 2.23504 2.15517 2.09792 2.03009 1.84743 1.90117 1.90078 1.95717 1.95758 1.89792 1.85955 1.91495 1.91491 1.93727 1.93700 1.89991 2.04714 2.07456 2.16148 2.16131 2.06709 2.05463 1.92018 1.92377 1.92700 1.88321 1.87369 1.93486 0.00123 -2.10648 2.10922 -0.00197 -2.10048 2.09619 0.00137 3.14070 -0.00088 3.12122 -3.14040 -0.00196 0.00116 -3.12107 3.13789 -0.00153 -0.00203 -3.14144 -0.00011 2.07084 -2.07080 3.13954 -1.07270 1.06884 3.14074 0.00233 0.00104 -3.13736 -3.13716 -1.05310 1.06217 0.00233 2.08639 -2.08152 -1.64618 0.42850 2.57206 1.47712 -2.73138 -0.58782 0.00083 -0.00050 -0.00068 0.00030 -0.00148 -0.00084 0.00028 -0.00062 -0.00069 -0.00011 -0.00010 -0.00035 -0.00033 -0.00029 -0.00029 -0.00041 -0.00018 -0.00012 -0.00002 0.00004 0.00008 0.00003 0.00005 -0.00002 -0.00002 -0.00009 0.00005 0.00004 0.00001 -0.00005 -0.00004 -0.00002 -0.00004 0.00013 -0.00014 0.00001 0.00000 0.00001 0.00002 0.00008 0.00002 0.00001 -0.00003 0.00003 0.00014 -0.00017 -0.00007 0.00010 0.00016 0.00007 0.00005 -0.00032 0.00000 0.00004 -0.00006 0.00001 0.00006 -0.00005 0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00006 0.00001 -0.00006 0.00006 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00007 0.00006 0.00000 -0.00006 0.00007 -0.00006 0.00005 -0.00018 0.00000 0.00011 -0.00012 0.00329 0.00150 0.00105 0.00010 -0.00022 -0.00178 0.00030 -0.00008 -0.00087 -0.00016 -0.00047 -0.00012 -0.00011 -0.00009 -0.00009 -0.00012 0.00004 -0.00015 -0.00013 -0.00032 0.00034 0.00013 0.00054 -0.00110 0.00056 0.00024 -0.00039 0.00015 -0.00028 -0.00078 -0.00076 0.00060 0.00055 0.00056 -0.00009 -0.00070 -0.00075 0.00050 0.00050 0.00050 0.00022 -0.00143 0.00121 -0.00082 0.00036 0.00046 -0.00010 0.00015 0.00006 -0.00026 -0.00039 0.00052 -0.00022 -0.00035 -0.00013 0.00019 0.00003 0.00032 -0.00009 -0.00011 0.00011 -0.00008 0.00021 0.00003 -0.00009 0.00011 -0.00008 -0.00006 0.00004 0.00006 0.00020 -0.00059 0.00099 0.00006 -0.00072 0.00085 -0.00019 -0.00001 -0.00005 0.00012 -0.00010 -0.00072 0.00058 -0.00012 -0.00074 0.00056 -0.00048 -0.00077 0.00003 -0.00068 -0.00097 -0.00017 0.00168 -0.00223 -0.00281 0.00054 -0.00259 -0.00085 0.00048 -0.00108 -0.00157 0.00014 0.00002 -0.00091 -0.00087 -0.00076 -0.00076 -0.00129 -0.00046 -0.00021 0.00006 0.00069 0.00015 -0.00001 -0.00023 0.00056 -0.00033 -0.00048 0.00032 0.00015 -0.00002 -0.00023 0.00000 -0.00040 -0.00050 0.00112 -0.00060 0.00018 0.00003 -0.00032 -0.00020 0.00088 0.00011 0.00053 -0.00063 0.00040 0.00054 -0.00088 0.00014 0.00013 0.00065 0.00116 0.00106 -0.00310 -0.00087 -0.00026 -0.00148 0.00098 0.00162 0.00041 0.00100 0.00120 -0.00179 0.00209 -0.00165 0.00055 0.00105 -0.00282 0.00041 0.00022 0.00040 0.00021 0.00055 0.00004 0.00084 0.00056 0.00005 0.00085 0.00101 -0.00122 0.00100 -0.00123 -0.00105 -0.00138 -0.00061 -0.00087 -0.00119 -0.00043 -0.00570 -0.00411 -0.00750 -0.00205 -0.00046 -0.00384 0.00496 -0.00072 -0.00176 0.00063 -0.00281 -0.00263 0.00078 -0.00115 -0.00244 -0.00003 -0.00045 -0.00103 -0.00098 -0.00085 -0.00085 -0.00140 -0.00042 -0.00036 -0.00006 0.00037 0.00049 0.00012 0.00032 -0.00055 0.00023 -0.00023 -0.00007 0.00030 -0.00029 -0.00101 -0.00076 0.00019 0.00005 0.00167 -0.00069 -0.00052 -0.00072 0.00018 0.00030 0.00137 0.00033 -0.00091 0.00058 -0.00042 0.00089 -0.00042 0.00004 0.00028 0.00071 0.00090 0.00067 -0.00257 -0.00109 -0.00062 -0.00161 0.00118 0.00165 0.00073 0.00092 0.00109 -0.00168 0.00201 -0.00144 0.00059 0.00096 -0.00271 0.00033 0.00016 0.00044 0.00027 0.00075 -0.00055 0.00183 0.00062 -0.00068 0.00170 0.00082 -0.00123 0.00095 -0.00111 -0.00115 -0.00209 -0.00002 -0.00099 -0.00193 0.00014 -0.00619 -0.00488 -0.00747 -0.00272 -0.00142 -0.00401 3.45612 3.61845 3.59168 2.57491 2.58994 2.52875 2.59728 2.68510 2.84002 2.66549 2.85716 2.08360 2.08357 2.08299 2.08307 2.84273 2.09161 2.07953 2.08112 1.63727 2.03769 2.05399 2.05113 1.99678 2.23527 2.15494 2.09785 2.03039 1.84714 1.90016 1.90001 1.95737 1.95763 1.89959 1.85886 1.91444 1.91418 1.93745 1.93730 1.90128 2.04746 2.07366 2.16207 2.16089 2.06799 2.05420 1.92022 1.92404 1.92771 1.88411 1.87436 1.93229 0.00014 -2.10709 2.10761 -0.00079 -2.09883 2.09692 0.00229 -3.14139 -0.00256 3.12323 3.14134 -0.00137 0.00213 -3.12378 3.13821 -0.00137 -0.00158 -3.14117 0.00064 2.07029 -2.06898 3.14016 -1.07338 1.07054 3.14156 0.00110 0.00199 -3.13847 -3.13831 -1.05519 1.06215 0.00134 2.08446 -2.08139 -1.65237 0.42362 2.56459 1.47440 -2.73281 -0.59183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001481 0.000263 0.008526 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081054e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 10 11 11 11 9 7 8 6 10 9 10 6 7 9 8 12 13 14 15 11 16 17 18 1.8263 1.9152 1.9016 1.3622 1.372 1.3395 1.374 1.4215 1.5042 1.4105 1.5122 1.1031 1.1031 1.1027 1.1028 1.505 1.1071 1.1006 1.1013 -DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = -0.0015|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-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 A32 A33 7 6 9 6 6 7 3 3 5 2 2 2 5 5 12 2 2 2 6 6 14 1 1 4 3 3 4 10 10 10 16 16 17 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 10 10 7 9 9 5 8 8 5 12 13 12 13 13 6 14 15 14 15 15 4 5 5 4 11 11 16 17 18 17 18 18 93.7871 116.7231 117.6782 117.503 114.4385 128.0585 123.4824 120.202 116.3155 105.8499 108.9289 108.9064 112.1377 112.1614 108.7426 106.5443 109.7187 109.7161 110.9975 110.982 108.8566 117.2924 118.8636 123.8438 123.8339 118.4358 117.7213 110.018 110.2237 110.4091 107.9001 107.3543 110.8593 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0003 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 7 7 7 10 10 6 6 10 10 9 9 7 7 9 9 6 6 6 9 9 9 6 6 7 7 3 3 3 5 5 5 3 3 3 4 4 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 7 7 7 8 8 8 6 6 10 10 9 9 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 11 5 12 13 6 14 15 5 8 4 11 1 5 3 11 3 8 3 8 2 12 13 2 12 13 1 4 1 4 2 14 15 2 14 15 16 17 18 16 17 0.0707 -120.6923 120.8496 -0.1128 -120.3484 120.103 0.0784 -180.051 -0.0503 178.8329 180.0681 -0.1121 0.0666 -178.824 179.7876 -0.0877 -0.116 -179.9913 -0.0062 118.6503 -118.6483 179.8824 -61.4612 61.2403 179.9509 0.1337 0.0595 -179.7577 -179.746 -60.3382 60.8579 0.1336 119.5414 -119.2625 -94.3193 24.5512 147.3682 84.6328 -156.4968 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60629999999992 AuxInfo=1/0/N:11,7,8,10,5,6,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:18ClSN2N2C3C3CCC3C3CHHHHHHH/rB:;;;;s3s5;s2s5;s2s6;s1s4s5;s3s4;s10;s7;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.986672 0.000000 4.462131 3.972699 0.000000 2.583969 4.999149 2.418415 0.000000 2.719363 2.657124 2.410361 2.393564 0.000000 3.967078 2.671565 1.345998 2.725760 1.386119 0.000000 3.203793 1.829042 3.722398 3.793028 1.486370 2.448570 0.000000 5.156427 1.827942 2.474282 4.222157 2.437957 1.497986 2.700447 0.000000 1.715758 4.013822 2.748978 1.349608 1.376146 2.347305 2.559078 3.695185 0.000000 3.833615 4.895372 1.348131 1.350839 2.674506 2.264012 4.156837 3.667334 2.281746 0.000000 4.992478 6.296531 2.414601 2.415705 4.166018 3.626464 5.648008 4.888784 3.639041 1.491537 0.000000 3.196941 2.416054 4.375492 4.186297 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74383 1.22401 0.97482 1.00904 1.09712 0.90297 1.80412 1.78317 1.80132 0.22646 0.22815 0.22737 0.94919 0.68222 0.90578 0.94063 0.50732 0.93462 0.74102 1.22740 0.97698 1.00901 1.07324 0.83860 1.79579 1.78769 1.81360 0.21148 0.21263 0.20873 0.66542 0.56315 0.89215 0.52844 0.26408 0.95627 1.15975 0.83024 0.89297 0.73666 0.93787 1.15427 0.85263 -0.13445 0.28127 0.26923 1.15976 0.83024 0.89293 0.72355 1.07362 1.00550 0.86017 0.11752 -0.00467 0.27523 1.17425 0.81388 0.75825 0.25455 0.91234 0.92518 0.81345 -0.16086 -0.07080 0.18649 1.17440 0.81381 0.77562 0.31189 0.90351 0.92454 0.74983 -0.07674 0.14621 0.19165 1.17418 0.81416 0.71217 0.84731 0.84636 0.89410 0.97400 0.09898 0.13531 0.31914 1.17419 0.81413 0.71550 0.83782 0.82225 0.91565 0.97400 0.07942 0.14209 0.31020 1.17431 0.81390 0.75839 0.62199 0.93983 0.84030 0.81900 0.16740 -0.00113 0.23256 1.17444 0.81408 0.78686 0.32485 0.93746 0.86894 0.74305 0.02003 0.17150 0.20206 1.17414 0.81428 0.72900 0.69487 0.88131 0.94292 0.93658 0.15458 0.20518 0.21735 0.51064 0.19817 0.51064 0.19830 0.50975 0.19695 0.50979 0.19688 0.50897 0.24655 0.50969 0.24427 0.50930 0.24553 -0.0985 -0.5008 0.0400 0.5120 -82.7211 -79.1645 -77.2151 -4.9747 0.0507 -0.0307 -3.0209 0.5358 2.4851 -4.9747 0.0507 -0.0307 98.7683 -42.3804 0.9039 1.5634 -17.9746 0.1243 22.1713 -14.0372 -0.6626 -0.3397 -1943.7426 -1194.9169 -102.0229 -113.0942 -1.2463 -23.9082 2.8390 2.5826 -1.1330 -488.9742 -327.5601 -211.3750 -2.0592 -1.6357 -18.3737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60629999999992 AuxInfo=1/0/N:11,7,8,10,5,6,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:18ClSN2N2C3C3CCC3C3CHHHHHHH/rB:;;;;s3s5;s2s5;s2s6;s1s4s5;s3s4;s10;s7;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.120755 0.000000 4.586525 4.062367 0.000000 2.715357 5.105308 2.422734 0.000000 2.794975 2.739346 2.452140 2.426642 0.000000 4.082678 2.745960 1.362248 2.750664 1.421504 0.000000 3.246029 1.915184 3.784980 3.845239 1.504165 2.501596 0.000000 5.286560 1.901568 2.492977 4.262301 2.492635 1.512179 2.786571 0.000000 1.826275 4.136604 2.760558 1.339550 1.410528 2.381034 2.620682 3.758395 0.000000 3.998687 5.038614 1.372023 1.374012 2.763723 2.327896 4.263947 3.730973 2.322111 0.000000 5.170547 6.453081 2.472688 2.465156 4.268509 3.707943 5.768702 4.965506 3.689552 1.505050 0.000000 3.225556 2.501111 4.455085 4.255252 2.174856 3.241401 1.103140 3.530398 2.995669 4.815900 6.293401 0.000000 3.223768 2.500766 4.453654 4.252810 2.175111 3.241602 1.103094 3.531488 2.994728 4.813651 6.298119 1.793247 0.000000 5.962033 2.499388 2.822739 4.778957 3.227349 2.167417 3.534780 1.102718 4.403967 4.103440 5.191319 4.421737 4.043250 0.000000 5.960308 2.499384 2.825914 4.779765 3.225496 2.167258 3.532714 1.102763 4.402650 4.105851 5.185865 4.039217 4.420997 1.793912 0.000000 5.535153 6.908012 3.027322 2.948055 4.751185 4.215853 6.224320 5.430136 4.146286 2.152084 1.107057 6.591593 6.873531 5.795937 5.458796 0.000000 6.052136 6.627799 2.588670 3.350210 4.774999 3.933113 6.229553 4.957227 4.449408 2.149842 1.100629 6.862284 6.757692 4.981459 5.123590 1.784928 0.000000 5.139835 7.143192 3.329028 2.616758 4.763527 4.440700 6.254527 5.785636 3.929551 2.152697 1.101315 6.783469 6.638365 5.969535 6.130349 1.779272 1.813148 0.000000 1.0432058 0.7078541 0.4251360 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19165 LenC2= 3614 LenP2D= 12229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.41D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1237.69100924219 -1237.70589231376 -0.014883071568 -1237.85271931120 -0.146826997439 -1237.84263233709 0.010086974112 -1237.88033060773 -0.037698270640 -1237.88444139840 -0.004110790677 -1237.88459737325 -0.000155974843 -1237.88465016295 -0.000052789705 -1237.88465286030 -0.000002697348 -1237.88486330083 -0.000210440534 -1237.88486348978 -0.000000188946 -1237.88486342229 0.000000067486 -1237.88486354361 -0.000000121318 -1237.88486354974 -0.000000006129 -1237.88486355088 -0.000000001143 -1237.88486355091 -0.000000000029 -1237.88486355091 0.000000000000 -1237.88486355 17 1.234671619359e+03 -4.451425132829e+03 1.214497561632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.87610521e-02 -1.97037369e-01 1.57210620e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.008850643 0.046554037 0.000006850 -0.038573359 -0.007837474 -0.000221319 -0.007980830 -0.009348170 0.000138601 -0.004951244 0.004898393 0.000116036 -0.017517585 0.012213373 -0.000094527 -0.007307206 -0.020607590 0.000647045 0.004035330 0.014922969 -0.000151088 0.007978840 -0.011396429 0.000046659 0.028617043 -0.015567416 0.000570672 0.030733160 -0.011494902 -0.002709900 0.006356174 -0.002592254 -0.006054616 -0.001023174 0.006585838 0.002870400 -0.001126775 0.006580545 -0.002805486 0.001534783 -0.005885090 -0.003025522 0.001582426 -0.005898862 0.003066321 0.004632321 -0.000867646 0.006335338 -0.001851504 -0.005138818 0.000858963 0.003712242 0.004879496 0.000405574 0.046554037 0.012110373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.89941560090 -1237.89964140548 -0.000225804583 -1237.89958984779 0.000051557692 -1237.89966757794 -0.000077730144 -1237.89967051192 -0.000002933984 -1237.89967074106 -0.000000229143 -1237.89967077547 -0.000000034405 -1237.89967077666 -0.000000001197 -1237.89967077716 -0.000000000494 -1237.89967077722 -0.000000000066 -1237.89967077724 -0.000000000018 -1237.89967078 11 1.233759034993e+03 -4.414262391146e+03 1.196536141649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.45968 0.24252 -0.51897 0.03377 0.41352 0.10041 -0.01789 0.25499 -0.01524 -0.04636 0.02462 -0.10750 -0.27205 -0.26609 -0.01806 -0.18510 -0.74581 -0.28940 -0.35996 1.36550 0.27577 -0.24271 0.98414 -0.33777 -0.92890 -1.44126 -0.08868 -0.33407 0.81147 0.27598 0.34751 0.76540 0.20925 -0.01967 0.00781 -0.00504 0.02527 0.00382 0.01224 -0.00709 -0.03961 -0.06225 -0.06127 -0.03581 0.00627 -0.00024 0.00284 -0.12607 0.01624 -0.00208 0.01358 -0.00749 -0.01287 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 0.74385 1.22399 0.97507 1.00962 1.09540 0.91451 1.80347 1.78207 1.80155 0.22694 0.22892 0.22777 0.93570 0.65943 0.90377 0.95691 0.56294 0.96064 0.74107 1.22732 0.97797 1.00856 1.07917 0.86364 1.79401 1.78686 1.81355 0.21211 0.21304 0.20903 0.63677 0.54723 0.88778 0.54362 0.31241 0.97679 1.15977 0.83027 0.89035 0.75182 0.92467 1.15513 0.84675 -0.12316 0.29749 0.27846 1.15972 0.83033 0.88703 0.72563 1.08432 0.99805 0.86101 0.11833 -0.00640 0.28126 1.17435 0.81394 0.75840 0.31562 0.90031 0.90670 0.79491 -0.17269 -0.08194 0.20004 1.17447 0.81387 0.77507 0.34669 0.89063 0.90967 0.74322 -0.07191 0.12227 0.20185 1.17429 0.81418 0.71191 0.85811 0.82541 0.86561 0.96714 0.10168 0.15363 0.29342 1.17429 0.81415 0.71434 0.85089 0.79861 0.89692 0.96666 0.08542 0.15300 0.28808 1.17444 0.81397 0.75140 0.66416 0.92331 0.80050 0.80447 0.16448 0.00039 0.22727 1.17452 0.81411 0.78742 0.34399 0.92607 0.84498 0.74039 0.01045 0.15330 0.20495 1.17417 0.81431 0.72743 0.71165 0.87029 0.94074 0.93293 0.15023 0.20426 0.21493 0.50588 0.20831 0.50589 0.20822 0.50547 0.20827 0.50550 0.20830 0.50314 0.25267 0.50618 0.24672 0.50552 0.24690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S N N C C C C C C C H H H H H H H -0.012545 0.169062 -0.011565 0.060713 0.390358 0.094165 -0.765370 -0.742335 -0.324385 -0.000176 -0.740943 0.285810 0.285888 0.286265 0.286195 0.244183 0.247101 0.247580 0.00000 6.02026326e-02 -4.24992460e-01 2.83191885e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1530 -1.0802 0.0720 1.0934 -80.9870 -80.2096 -77.9465 -5.6990 0.2350 -0.0750 -1.2726 -0.4952 1.7679 -5.6990 0.2350 -0.0750 107.2062 -52.2483 1.3090 1.8195 -19.8987 0.6530 23.9567 -15.4041 -0.3279 -0.5986 -1998.4353 -1280.1333 -103.4165 -116.3839 3.1869 -25.4243 2.2473 5.3588 -1.5428 -510.0867 -342.9709 -225.1040 -2.7514 -0.4801 -17.5660 0 -1237.8996708 8.283E-9 4.861E-4 -0.9461815,-0.3681811,1.3143626,-4.2370683,0.1747373,-0.055781 C01 [X(C7H7Cl1N2S1)] 0.0602026 -0.4249925 0.0283192 @ -0.000062988 0.000829932 0.000028118 0.000861799 0.000036637 0.000024997 0.001422535 0.000933714 -0.000105047 -0.000742954 0.000585379 0.000049695 -0.000443376 -0.000378091 0.000010483 -0.000555971 0.000659611 -0.000021464 0.000194235 0.000032862 0.000018304 -0.000416287 -0.000158906 0.000008412 0.000744266 -0.001178092 -0.000112093 -0.000827402 -0.001539917 0.000217070 -0.000408136 0.000273340 0.000429804 0.000081557 -0.000318631 -0.000192214 0.000098267 -0.000307094 0.000176497 -0.000006362 0.000270197 0.000165679 -0.000019790 0.000260158 -0.000174301 -0.000098942 0.000071790 -0.000151011 0.000150040 0.000187044 -0.000159136 0.000029509 -0.000259934 -0.000213794 179.60629999999992 AuxInfo=1/0/N:11,7,8,10,5,6,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:18ClSN2N2C3C3CCC3C3CHHHHHHH/rB:;;;;s3s5;s2s5;s2s6;s1s4s5;s3s4;s10;s7;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000079796 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.60629999999992 0 1 AuxInfo=1/0/N:11,7,8,10,5,6,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:18ClSN2N2C3C3CCC3C3CHHHHHHH/rB:;;;;s3s5;s2s5;s2s6;s1s4s5;s3s4;s10;s7;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1335.inp" -scrdir="/scratch/" chk=000079796-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 000079796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 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 (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| 0.001516 0.000486 0.157238 0.040450 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.904282e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.0675767542 140 316 140 48 48 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60629999999992 AuxInfo=1/0/N:11,7,8,10,5,6,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:18ClSN2N2C3C3CCC3C3CHHHHHHH/rB:;;;;s3s5;s2s5;s2s6;s1s4s5;s3s4;s10;s7;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.120755 0.000000 4.586524 4.062367 0.000000 2.715357 5.105308 2.422734 0.000000 2.794975 2.739346 2.452139 2.426642 0.000000 4.082677 2.745960 1.362247 2.750663 1.421504 0.000000 3.246028 1.915184 3.784980 3.845238 1.504165 2.501596 0.000000 5.286560 1.901568 2.492977 4.262302 2.492635 1.512180 2.786572 0.000000 1.826274 4.136604 2.760558 1.339550 1.410528 2.381034 2.620681 3.758395 0.000000 3.998687 5.038614 1.372023 1.374012 2.763722 2.327895 4.263946 3.730973 2.322111 0.000000 5.170547 6.453082 2.472688 2.465156 4.268508 3.707943 5.768701 4.965507 3.689553 1.505050 0.000000 3.225556 2.501111 4.455085 4.255252 2.174856 3.241401 1.103140 3.530399 2.995669 4.815900 6.293401 0.000000 3.223768 2.500766 4.453653 4.252810 2.175112 3.241602 1.103094 3.531488 2.994727 4.813650 6.298119 1.793247 0.000000 5.962033 2.499388 2.822738 4.778957 3.227349 2.167417 3.534780 1.102718 4.403967 4.103440 5.191319 4.421737 4.043249 0.000000 5.960307 2.499384 2.825914 4.779766 3.225495 2.167258 3.532714 1.102762 4.402650 4.105851 5.185866 4.039217 4.420997 1.793912 0.000000 5.535153 6.908012 3.027322 2.948055 4.751184 4.215852 6.224319 5.430136 4.146286 2.152084 1.107057 6.591593 6.873530 5.795936 5.458796 0.000000 6.052136 6.627800 2.588671 3.350210 4.774999 3.933113 6.229553 4.957228 4.449409 2.149843 1.100629 6.862285 6.757692 4.981459 5.123590 1.784927 0.000000 5.139835 7.143191 3.329028 2.616758 4.763526 4.440699 6.254526 5.785637 3.929551 2.152697 1.101314 6.783469 6.638365 5.969535 6.130348 1.779271 1.813147 0.000000 C7H7ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60629999999992 AuxInfo=1/0/N:11,7,8,10,5,6,9,1,3,4,2/CRV:4.3,5.3,6.3,7.3,9.2,10.2/rA:18ClSN2N2C3C3CCC3C3CHHHHHHH/rB:;;;;s3s5;s2s5;s2s6;s1s4s5;s3s4;s10;s7;s7;s8;s8;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.0432060 0.7078542 0.4251360 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= 3916 NPrTT= 19165 LenC2= 3614 LenP2D= 12229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.41D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1237.72084816964 -1237.69468347592 0.026164693718 -1237.85517829886 -0.160494822932 -1237.83923515421 0.015943144645 -1237.89292585921 -0.053690704999 -1237.89919587593 -0.006270016715 -1237.89956002437 -0.000364148447 -1237.89963856105 -0.000078536677 -1237.89964398442 -0.000005423369 -1237.89961611775 0.000027866668 -1237.89961626182 -0.000000144070 -1237.89961621456 0.000000047258 -1237.89961643643 -0.000000221863 -1237.89961645567 -0.000000019241 -1237.89961645735 -0.000000001678 -1237.89961645744 -0.000000000095 -1237.89961645746 -0.000000000016 -1237.89961645746 -0.000000000002 -1237.89961646 18 1.233759000675e+03 -4.414262321336e+03 1.196536127449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120494. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.75D-15 1.75D-09 XBig12= 2.82D+02 9.03D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.75D-15 1.75D-09 XBig12= 9.35D+01 1.83D+00. 54 vectors produced by pass 2 Test12= 7.75D-15 1.75D-09 XBig12= 5.70D-01 1.47D-01. 54 vectors produced by pass 3 Test12= 7.75D-15 1.75D-09 XBig12= 8.35D-04 3.99D-03. 45 vectors produced by pass 4 Test12= 7.75D-15 1.75D-09 XBig12= 2.30D-07 6.06D-05. 10 vectors produced by pass 5 Test12= 7.75D-15 1.75D-09 XBig12= 2.91D-11 5.60D-07. 2 vectors produced by pass 6 Test12= 7.75D-15 1.75D-09 XBig12= 3.48D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.632 -4.220 138.034 0.678 -0.391 55.985 243.520 -1.146 292.069 1.103 -0.512 88.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT514.299S 2017-06-12T05:01:38.000+02:00 -100.72074 -88.09183 -14.03403 -14.02785 -10.02317 -10.00266 -9.98765 -9.96329 -9.95289 -9.94813 -9.90515 -9.19969 -7.69221 -7.02531 -7.01223 -7.01108 -5.71597 -5.71142 -5.70025 -0.94329 -0.85586 -0.81006 -0.77197 -0.71646 -0.70045 -0.65659 -0.59600 -0.57456 -0.55961 -0.51207 -0.45293 -0.44557 -0.41805 -0.40875 -0.40331 -0.38886 -0.38083 -0.36546 -0.35848 -0.35162 -0.32235 -0.30028 -0.28578 -0.28131 -0.27152 -0.25751 -0.22646 -0.20036 -0.09391 -0.08404 -0.03479 -0.02037 0.00128 0.04274 0.08620 0.10347 0.10794 0.11859 0.14330 0.15496 0.15832 0.16598 0.17111 0.18112 0.19273 0.20810 0.22045 0.22780 0.24333 0.25131 0.25425 0.26096 0.27606 0.28412 0.31507 0.31891 0.32770 0.34887 0.35593 0.35958 0.36568 0.38732 0.40586 0.42278 0.42914 0.44483 0.44992 0.48200 0.51840 0.54526 0.55220 0.56857 0.58254 0.59373 0.62431 0.63257 0.67757 0.68221 0.69838 0.71632 0.73231 0.75971 0.79154 0.82990 0.86258 0.88716 0.91180 0.92156 0.97853 1.00291 1.04779 1.07077 1.08781 1.10595 1.10814 1.13551 1.21959 1.23606 1.28892 1.39245 1.40781 5.12210 5.13372 5.21644 5.86296 5.89406 5.90230 7.36136 8.82458 22.31853 22.42992 22.52432 22.57999 22.60636 22.61812 22.68780 31.49318 31.51218 191.59799 217.72872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S N N C C C C C C C H H H H H H H -0.012561 0.168969 -0.011573 0.060680 0.390294 0.094088 -0.765184 -0.742309 -0.324372 -0.000071 -0.740950 0.285791 0.285868 0.286275 0.286204 0.244178 0.247098 0.247575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S N N C C C C C C C -0.012561 0.168969 -0.011573 0.060680 0.390294 0.094088 -0.193525 -0.169830 -0.324372 -0.000071 -0.002099 0.00000 -1.61925713e-02 -4.28781456e-01 2.89076377e-02 1.37631790e+02 -4.21979205e+00 1.38033860e+02 6.78364701e-01 -3.91194606e-01 5.59854294e+01 -18.6458 -0.0011 -0.0010 0.0020 6.0910 7.0191 27.1777 33.3847 84.0556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6799 32.9651 83.8884 155.8754 173.4276 204.3577 254.2866 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