Gaussian 09 GINC-KIMIK2026 CBGUSER 000088728 EM64L-G09RevD.01 15-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 147.54129999999998 0 1 AuxInfo=1/0/N:9,6,5,10,7,4,8,1,3,2/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1/rA:15ClNN1C3C3C3C3C3C3C2HHHHH/rB:;;s2;s4;s4;;s1s5s7;s6s7;s3s7;s5;s6;s9;s2;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27716.inp" -scrdir="/scratch/" chk=000088728.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 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 3 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 4 5 5 6 6 7 7 7 9 8 4 14 15 10 5 6 8 11 9 12 8 9 10 13 1.7297 1.4104 1.0113 1.0114 1.1584 1.395 1.3949 1.395 1.0881 1.3948 1.087 1.3949 1.3948 1.4325 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 14 2 2 5 4 4 8 4 4 9 8 8 9 1 1 5 6 6 7 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 15 15 5 6 6 8 11 11 9 12 12 9 10 10 5 7 7 7 13 13 120.0309 120.0442 119.9249 120.0222 119.9774 120.0003 119.9932 119.7467 120.2601 120.0031 120.6843 119.3126 120.0048 121.8062 118.189 118.078 121.9248 119.9972 120.0013 119.0065 120.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 3 3 10 10 7 7 1 1 -1 -2 180.0006 estimate D2E/DX2|estimate D2E/DX2 179.9889 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 14 14 15 15 2 2 6 6 2 2 5 5 4 4 11 11 4 4 12 12 9 9 10 10 8 8 10 10 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 5 6 5 6 8 11 8 11 9 12 9 12 1 7 1 7 7 13 7 13 1 5 1 5 6 13 6 13 179.9542 -0.0411 0.0262 -179.9691 179.9953 0.0 -0.0095 179.9953 -179.9953 -0.0048 0.0095 179.9999 179.9927 0.0047 -0.0121 180.0 -0.0047 -179.9988 -179.9953 0.0106 -179.9875 0.0 0.0078 179.9953 0.0 179.994 -179.9954 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 14085 LenC2= 2610 LenP2D= 9375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.73D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01555 0.01555 0.01659 0.01966 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.07945 0.14127 0.16000 0.16001 0.16005 0.16091 0.18328 0.22448 0.23529 0.25005 0.25115 0.25344 0.28558 0.35052 0.35099 0.35170 0.40460 0.42211 0.42754 0.44230 0.45647 0.45744 0.45809 0.46477 0.46551 0.48366 1.27881 RFO step: Lambda=-2.91976216D-05 EMin= 1.55464785D-02 1 2 3 0.00189363 0.00000137 0.00000000 0.00000113 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.42473 2.61835 1.92036 1.92037 2.26454 2.69518 2.70048 2.64183 2.06906 2.64412 2.07002 2.68853 2.69347 2.70670 2.06850 2.10834 2.11374 2.06110 2.09984 2.11048 2.07287 2.09036 2.10269 2.09013 2.09990 2.09114 2.09214 2.04315 2.14002 2.10002 2.06278 2.08389 2.13652 2.12357 2.09753 2.06208 3.17464 3.14144 3.14147 -0.00018 0.00013 -3.14152 3.14155 -0.00004 0.00002 -3.14158 -3.14156 0.00005 -0.00003 3.14158 -3.14158 0.00000 0.00002 -3.14158 0.00002 -3.14159 -3.14159 -0.00002 3.14157 -0.00001 0.00000 -3.14158 0.00000 -3.14158 3.14157 -0.00001 0.00131 0.00165 0.00000 0.00000 -0.00243 0.00100 -0.00010 0.00112 -0.00031 0.00083 0.00008 -0.00002 0.00141 0.00028 -0.00012 0.00013 -0.00003 -0.00010 0.00036 -0.00035 -0.00001 0.00000 -0.00009 0.00009 0.00008 -0.00008 0.00000 -0.00020 0.00027 -0.00007 -0.00025 0.00016 0.00009 0.00005 -0.00043 0.00037 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00102 0.00046 -0.00003 -0.00002 -0.00015 -0.00001 -0.00007 0.00049 0.00001 0.00033 0.00001 0.00010 0.00003 0.00040 -0.00006 -0.00018 -0.00019 0.00037 -0.00006 -0.00015 0.00021 0.00023 -0.00014 -0.00009 -0.00018 0.00024 -0.00006 0.00058 -0.00025 -0.00033 0.00024 0.00044 -0.00068 -0.00016 -0.00026 0.00043 -0.00130 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00594 0.00278 0.00006 0.00003 -0.00148 0.00215 -0.00006 0.00146 -0.00087 0.00112 0.00022 -0.00013 0.00297 -0.00006 -0.00023 0.00112 0.00017 -0.00129 0.00158 -0.00103 -0.00055 -0.00047 -0.00027 0.00074 0.00057 -0.00082 0.00025 -0.00183 0.00147 0.00036 -0.00144 -0.00026 0.00170 0.00057 -0.00205 0.00148 0.00053 0.00067 0.00006 0.00012 -0.00009 -0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00002 0.00492 0.00324 0.00003 0.00002 -0.00163 0.00214 -0.00013 0.00195 -0.00086 0.00145 0.00023 -0.00004 0.00300 0.00034 -0.00028 0.00094 -0.00002 -0.00092 0.00152 -0.00118 -0.00034 -0.00023 -0.00041 0.00065 0.00039 -0.00058 0.00019 -0.00125 0.00122 0.00003 -0.00120 0.00018 0.00102 0.00041 -0.00232 0.00191 -0.00077 0.00067 0.00005 0.00011 -0.00008 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00004 0.00001 3.42965 2.62158 1.92038 1.92039 2.26291 2.69732 2.70035 2.64378 2.06820 2.64556 2.07024 2.68849 2.69647 2.70704 2.06822 2.10927 2.11373 2.06018 2.10136 2.10930 2.07253 2.09013 2.10228 2.09078 2.10030 2.09055 2.09233 2.04190 2.14123 2.10005 2.06158 2.08407 2.13754 2.12398 2.09521 2.06399 3.17388 3.14211 3.14152 -0.00007 0.00005 -3.14154 3.14159 -0.00001 -0.00001 3.14158 -3.14159 0.00001 0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14158 -0.00001 -3.14159 3.14159 0.00000 -3.14159 -0.00001 -0.00001 3.14157 0.00001 -3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002433 0.000497 0.006263 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501209e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 4 4 5 5 6 6 7 7 7 9 8 4 14 15 10 5 6 8 11 9 12 8 9 10 13 1.8123 1.3856 1.0162 1.0162 1.1983 1.4262 1.429 1.398 1.0949 1.3992 1.0954 1.4227 1.4253 1.4323 1.0946 -DE/DX = 0.0013|-DE/DX = 0.0017|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0024|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0014|-DE/DX = 0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 14 2 2 5 4 4 8 4 4 9 8 8 9 1 1 5 6 6 7 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 15 15 5 6 6 8 11 11 9 12 12 9 10 10 5 7 7 7 13 13 120.7989 121.1085 118.0926 120.3119 120.9217 118.7665 119.769 120.4752 119.7558 120.3155 119.8134 119.871 117.0638 122.6138 120.3224 118.1887 119.3979 122.4134 121.6719 120.1797 118.1484 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004 A22 3 10 7 1 -1 181.8937 -DE/DX|=|-0.0001 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 14 14 15 15 2 2 6 6 2 2 5 5 4 4 11 11 4 4 12 12 9 9 10 10 8 8 10 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 5 6 5 6 8 11 8 11 9 12 9 12 1 7 1 7 7 13 7 13 1 5 1 5 6 13 6 179.993 -0.0103 0.0076 -179.9956 179.9977 -0.0026 0.0009 180.0006 -179.9984 0.0027 -0.0016 -180.0005 180.0008 0.0001 0.0011 -179.9996 0.0012 -179.9997 180.0001 -0.0009 -180.0012 -0.0005 -0.0001 180.0006 -0.0002 -179.9992 -180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 147.54129999999998 AuxInfo=1/0/N:9,6,5,10,7,4,8,1,3,2/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1/rA:15ClNN1C3C3C3C3C3C3C2HHHHH/rB:;;s2;s4;s4;;s1s5s7;s6s7;s3s7;s5;s6;s9;s2;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.110265 0.000000 3.747661 6.790158 0.000000 3.990430 1.410366 5.379930 0.000000 2.684959 2.429783 4.856396 1.394978 0.000000 4.518866 2.429196 4.815270 1.394933 2.416138 0.000000 2.736679 4.200091 2.590876 2.789725 2.416097 2.415857 0.000000 1.729672 3.705422 3.531027 2.416080 1.394967 2.789792 1.394940 0.000000 4.025334 3.704910 3.474521 2.415981 2.789873 1.394758 1.394814 2.416056 0.000000 3.074819 5.632030 1.158398 4.221730 3.740369 3.710789 1.432478 2.470661 2.425938 0.000000 2.819024 2.654931 5.685712 2.153152 1.088072 3.400495 3.403928 2.158605 3.877938 4.625435 0.000000 5.605844 2.669788 5.611207 2.162147 3.405755 1.086979 3.396233 3.876715 2.147402 4.572303 4.303823 0.000000 4.901722 4.571748 3.454005 3.394852 3.877392 2.144646 2.165821 3.408302 1.087636 2.652174 4.965427 2.454323 0.000000 6.024462 1.011320 7.338533 2.107027 3.343025 2.634589 4.786732 4.518071 4.022088 6.193598 3.662280 2.443241 4.713711 0.000000 5.169699 1.011397 7.358887 2.107226 2.635731 3.342742 4.787447 4.023353 4.518066 6.207181 2.427129 3.677027 5.457759 1.751061 0.000000 1.8744724 0.8906691 0.6037791 -9.94884 -9.93726 -9.93349 -9.92607 -9.92189 -9.20124 -7.02683 -7.01316 -7.01232 -0.86952 -0.84981 -0.83490 -0.78311 -0.71408 -0.69182 -0.59848 -0.58479 -0.51862 -0.50297 -0.48646 -0.43838 -0.42317 -0.40798 -0.39135 -0.37502 -0.34835 -0.34009 -0.31987 -0.29994 -0.29256 -0.28239 -0.27578 -0.23795 -0.20241 -0.06397 -0.06082 0.00157 0.00525 0.03930 0.04234 0.08582 0.10488 0.11525 0.11699 0.13601 0.16128 0.17294 0.19993 0.21522 0.24851 0.25027 0.26967 0.28326 0.29150 0.30956 0.31514 0.34058 0.34187 0.35489 0.37291 0.37694 0.37904 0.39624 0.40157 0.41656 0.42401 0.42810 0.43698 0.46553 0.49400 0.49507 0.51598 0.53568 0.60866 0.61658 0.62816 0.64437 0.66552 0.67478 0.70742 0.72013 0.73405 0.80385 0.82568 0.88884 0.90154 0.91330 0.95142 0.96325 1.00376 1.05598 1.08727 1.12475 1.13718 1.16859 1.28467 1.35023 1.38774 1.44124 5.86648 5.89365 5.91247 8.87049 22.23267 22.50092 22.56228 22.60652 22.67124 22.69172 22.78067 31.46809 31.51115 217.78997 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 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-0.08162 -0.09617 0.04047 0.27771 -0.35590 0.40787 0.00000 0.02296 -0.01274 -0.11797 -0.02076 0.05641 -0.01397 -0.00190 0.01481 0.00331 0.01172 -0.02392 -0.00020 -0.02512 1 Cl 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22403 0.97464 1.00940 1.09354 0.91654 1.79778 1.78849 1.80225 0.22707 0.22790 0.22736 0.86743 0.74859 0.91709 0.81553 0.63373 0.94808 1.15903 0.83141 0.81100 0.76051 0.94229 0.98574 1.22410 0.19551 0.22093 0.56849 1.16035 0.82967 0.94579 0.74213 1.08536 0.81720 0.84096 0.15372 0.20019 0.22043 1.17443 0.81408 0.77437 0.27400 0.83456 0.96155 0.77556 -0.07177 -0.28090 0.17519 1.17424 0.81410 0.74351 0.50733 0.90510 0.93320 0.83012 0.10237 0.15657 0.24511 1.17426 0.81414 0.74577 0.52277 0.92827 0.91895 0.81447 0.15950 0.09671 0.25773 1.17418 0.81402 0.75038 0.33870 0.87625 0.92471 0.87775 -0.06938 -0.43930 0.20791 1.17436 0.81383 0.74585 0.69899 0.91832 0.84907 0.82849 0.12169 -0.04035 0.25124 1.17438 0.81399 0.75656 0.54717 0.92925 0.94409 0.74882 0.08556 0.14477 0.22563 1.17453 0.81362 0.78128 0.28974 0.96151 0.80504 0.80454 0.15482 0.26984 0.20868 0.51380 0.23147 0.51742 0.24451 0.51571 0.22028 0.49601 0.18992 0.49625 0.19071 -7.7695 0.4588 0.0020 7.7831 -64.8513 -57.8791 -67.5671 -1.4989 -0.0095 0.0003 -1.4188 5.5534 -4.1346 -1.4989 -0.0095 0.0003 -147.3630 54.4998 -0.0040 -18.9765 2.7541 0.0322 3.1044 14.3919 0.0010 -0.0022 -1438.0812 -715.3806 -71.7441 0.0735 -0.1507 53.8913 0.0036 0.0032 0.0036 -326.8811 -274.9692 -145.5709 0.0049 -0.0027 19.3286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,6,5,10,7,4,8,1,3,2/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1/rA:15ClNN1C3C3C3C3C3C3C2HHHHH/rB:;;s2;s4;s4;;s1s5s7;s6s7;s3s7;s5;s6;s9;s2;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.197742 0.000000 3.813109 6.884099 0.000000 4.100483 1.385569 5.498605 0.000000 2.762680 2.438988 4.950827 1.426228 0.000000 4.620508 2.448850 4.903568 1.429032 2.457217 0.000000 2.799962 4.254534 2.630312 2.868971 2.471992 2.466491 0.000000 1.812290 3.709024 3.615379 2.443041 1.397998 2.808321 1.422709 0.000000 4.108345 3.721608 3.554959 2.453255 2.821973 1.399206 1.425324 2.429176 0.000000 3.106704 5.686733 1.198345 4.301166 3.789943 3.768771 1.432323 2.504451 2.478807 0.000000 2.871287 2.692694 5.769910 2.194740 1.094899 3.456671 3.455576 2.161610 3.916786 4.664772 0.000000 5.715913 2.696183 5.706810 2.190565 3.452308 1.095405 3.454168 3.903718 2.164349 4.642162 4.368433 0.000000 4.967427 4.611873 3.496165 3.447453 3.916512 2.166984 2.168348 3.418351 1.094602 2.678607 5.011267 2.495047 0.000000 6.123908 1.016208 7.448188 2.096276 3.364791 2.663723 4.855747 4.534495 4.053488 6.266908 3.706212 2.478394 4.774007 0.000000 5.268578 1.016216 7.467483 2.099393 2.655114 3.374746 4.856369 4.043367 4.548169 6.273631 2.475374 3.709721 5.507224 1.742973 0.000000 1.8154925 0.8596661 0.5834111 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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 14085 LenC2= 2601 LenP2D= 9298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.21D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -838.529588819757 -838.545641110499 -0.016052290742 -838.625647968737 -0.080006858238 -838.370270740222 0.255377228515 -838.676774680084 -0.306503939862 -838.697519796592 -0.020745116509 -838.698063075763 -0.000543279171 -838.698084859359 -0.000021783596 -838.698089371278 -0.000004511918 -838.698090239315 -0.000000868037 -838.698236001528 -0.000145762213 -838.698236156755 -0.000000155226 -838.698236083081 0.000000073674 -838.698236179636 -0.000000096556 -838.698236186448 -0.000000006812 -838.698236187449 -0.000000001000 -838.698236187473 -0.000000000025 -838.698236187484 -0.000000000011 -838.698236187484 0.000000000000 -838.698236187 19 8.360659222977e+02 -3.033334018458e+03 8.290046639941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25668282. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05676532e+00 1.80490980e-01 7.75201096e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.022669701 -0.029348370 -0.000002312 0.019500366 0.000702885 0.000003449 0.083866797 0.011715695 0.000006705 -0.042466001 -0.003502179 0.000012018 0.005592660 -0.016030614 -0.000013729 0.007939061 0.021493296 -0.000013698 0.033300487 0.006080017 -0.000007456 -0.027952229 0.009067358 0.000010120 -0.017641876 0.013072704 0.000007677 -0.077368007 -0.014019323 -0.000001263 -0.000460657 -0.004746209 0.000001740 -0.004108112 0.004040231 0.000003919 0.004578112 0.002079836 -0.000003628 -0.003690127 0.001751249 -0.000002352 -0.003760174 -0.002356577 -0.000001190 0.083866797 0.021264100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.707472604503 -838.708327957379 -0.000855352876 -838.708079723707 0.000248233672 -838.708371757810 -0.000292034103 -838.708383919848 -0.000012162038 -838.708385534373 -0.000001614525 -838.708478884033 -0.000093349660 -838.708479014823 -0.000000130790 -838.708478954920 0.000000059903 -838.708479057178 -0.000000102259 -838.708479060291 -0.000000003113 -838.708479060680 -0.000000000389 -838.708479060739 -0.000000000059 -838.708479060753 -0.000000000014 -838.708479060753 0.000000000000 -838.708479061 15 8.354778280406e+02 -3.015406301755e+03 8.204295822429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25667628. IVT= 61768 IEndB= 61768 NGot= 939524096 MDV= 914811598 LenX= 914811598 LenY= 914797233 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -100.714823 -14.040949 -14.008685 -9.988569 -9.987591 -9.954233 -9.943955 -9.939189 -9.932767 -9.929052 -9.193836 -7.019782 -7.005870 -7.005269 -0.876249 -0.834898 -0.816523 -0.770850 -0.710214 -0.689855 -0.601446 -0.581528 -0.518566 -0.505513 -0.493976 -0.432435 -0.418438 -0.403760 -0.384372 -0.381642 -0.342813 -0.339259 -0.309097 -0.296038 -0.291408 -0.276938 -0.274586 -0.239820 -0.203216 -0.072579 -0.062545 -0.025779 -0.010278 0.030262 0.032661 0.078601 0.099301 0.105303 0.111652 0.133525 0.152387 0.166091 0.196159 0.212963 0.246002 0.249568 0.264943 0.276064 0.291442 0.309792 0.314758 0.338166 0.342942 0.355581 0.370441 0.373358 0.378503 0.384181 0.399438 0.410143 0.414771 0.422723 0.425208 0.456712 0.481985 0.490486 0.512087 0.532350 0.584860 0.610837 0.612519 0.632912 0.661886 0.671164 0.708038 0.711762 0.727701 0.797584 0.820730 0.854926 0.882385 0.907116 0.934297 0.954622 0.991368 1.037450 1.077574 1.111360 1.135341 1.160320 1.279271 1.348419 1.378228 1.426248 5.870984 5.900073 5.916015 8.827779 22.228638 22.495519 22.550875 22.588577 22.657060 22.677621 22.752195 31.459387 31.494650 217.734280 137.016830 22.046705 22.048200 15.955746 15.957894 15.954658 15.948205 15.954968 15.953914 15.954910 21.398129 20.478813 20.497551 20.497886 1.848720 2.066517 2.187012 2.211061 1.708717 1.998912 1.663772 1.552767 1.382411 1.438374 1.666395 1.457327 1.451762 1.568713 1.044102 1.692852 1.543966 1.292486 1.709155 1.977536 1.578454 2.352910 1.449355 1.680389 1.550842 1.691846 1.476977 2.666100 1.916679 1.812767 1.276475 1.221589 1.482279 1.890859 1.339217 1.310976 1.521912 1.388863 1.542550 1.314771 1.396152 1.278662 1.188454 1.159900 1.418130 1.445970 1.363635 2.031462 1.838237 2.007305 1.487221 1.863827 1.529256 2.086288 2.106334 2.357782 2.010038 1.478301 2.086620 1.760498 2.052544 1.990197 1.586585 2.685527 2.684816 2.104638 2.761222 2.705945 2.463855 2.197485 3.043428 2.403819 2.462546 2.849541 2.672887 4.119456 3.186990 2.867719 3.001370 3.026679 3.108889 3.239216 3.129036 2.713637 3.327383 2.618147 2.933051 3.900927 3.177399 3.408212 16.516855 16.568755 16.520726 34.879169 57.412583 57.410985 57.404571 57.406868 57.394365 57.399033 57.381692 80.070878 80.059488 561.960511 8.354778280406D+02 PT328.500S 2017-06-15T23:59:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N C C C C C C C H H H H H 0.036720 -0.699020 0.004189 0.568936 -0.411650 -0.432576 0.544767 -0.361475 -0.370204 -0.263603 0.254733 0.238072 0.264005 0.314068 0.313036 0.00000 -9.95423 -9.94396 -9.93919 -9.93277 -9.92905 -9.19384 -7.01978 -7.00587 -7.00527 -0.87625 -0.83490 -0.81652 -0.77085 -0.71021 -0.68986 -0.60145 -0.58153 -0.51857 -0.50551 -0.49398 -0.43244 -0.41844 -0.40376 -0.38437 -0.38164 -0.34281 -0.33926 -0.30910 -0.29604 -0.29141 -0.27694 -0.27459 -0.23982 -0.20322 -0.07258 -0.06254 -0.02578 -0.01028 0.03026 0.03266 0.07860 0.09930 0.10530 0.11165 0.13353 0.15239 0.16609 0.19616 0.21296 0.24600 0.24957 0.26494 0.27606 0.29144 0.30979 0.31476 0.33817 0.34294 0.35558 0.37044 0.37336 0.37850 0.38418 0.39944 0.41014 0.41477 0.42272 0.42521 0.45671 0.48199 0.49049 0.51209 0.53235 0.58486 0.61084 0.61252 0.63291 0.66189 0.67116 0.70804 0.71176 0.72770 0.79758 0.82073 0.85493 0.88239 0.90712 0.93430 0.95462 0.99137 1.03745 1.07757 1.11136 1.13534 1.16032 1.27927 1.34842 1.37823 1.42625 5.87098 5.90007 5.91602 8.82778 22.22864 22.49552 22.55087 22.58858 22.65706 22.67762 22.75220 31.45939 31.49465 217.73428 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 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 -100.71482 -14.04095 -14.00868 -9.98857 -9.98759 -9.95423 -9.94396 -9.93919 -9.93277 -9.92905 -9.19384 -7.01978 -7.00587 -7.00527 -0.87625 -0.83490 -0.81652 -0.77085 -0.71021 -0.68986 -0.60145 -0.58153 -0.51857 -0.50551 -0.49398 -0.43244 -0.41844 -0.40376 -0.38437 -0.38164 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-0.27587 -0.48904 -0.00016 -0.00011 0.02263 0.19642 0.00006 0.02632 0.14348 -0.19565 -0.89012 -0.00031 -0.30652 1.07111 -2.16313 -0.46214 -0.08260 -1.35857 -0.17244 -0.08187 0.78600 -0.38529 0.61337 -0.17558 -0.63911 -0.10779 -0.15545 0.04254 0.22064 -0.41313 0.42087 0.00000 0.01480 -0.00626 -0.11701 -0.02504 0.05394 -0.01308 0.00350 0.01006 0.00322 0.01507 -0.01983 -0.00144 -0.02473 1 Cl 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74384 1.22400 0.97485 1.00981 1.09334 0.92320 1.79679 1.78818 1.80238 0.22750 0.22833 0.22763 0.85042 0.73938 0.91530 0.82991 0.67115 0.96524 1.15902 0.83141 0.81232 0.75698 0.95212 0.98824 1.21686 0.18453 0.23149 0.55324 1.16045 0.82963 0.95265 0.76725 1.05612 0.80757 0.83736 0.16354 0.21386 0.23567 1.17446 0.81413 0.77321 0.29916 0.83584 0.94897 0.76719 -0.06578 -0.26257 0.17926 1.17427 0.81414 0.74308 0.52192 0.89684 0.92410 0.82981 0.10402 0.14752 0.25242 1.17430 0.81419 0.74515 0.53069 0.92025 0.90468 0.81548 0.15560 0.09273 0.26408 1.17422 0.81409 0.74789 0.36961 0.87162 0.90773 0.87352 -0.06743 -0.41786 0.21940 1.17450 0.81383 0.74573 0.72438 0.90026 0.81309 0.81596 0.08779 -0.03990 0.24922 1.17442 0.81401 0.75727 0.55439 0.92227 0.93390 0.74384 0.07879 0.14172 0.22895 1.17458 0.81370 0.78426 0.30983 0.94894 0.79205 0.79260 0.13552 0.27694 0.21459 0.50973 0.23713 0.51335 0.25517 0.51266 0.22920 0.49330 0.18800 0.49323 0.18732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N C C C C C C C H H H H H -0.011260 -0.686207 -0.024092 0.536141 -0.408131 -0.417156 0.507220 -0.284860 -0.349545 -0.243014 0.253135 0.231473 0.258141 0.318703 0.319451 0.00000 -3.32863565e+00 2.56116027e-01 2.65137618e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4605 0.6510 0.0007 8.4856 -63.4476 -58.7044 -68.1043 -1.1584 -0.0027 0.0001 -0.0288 4.7144 -4.6855 -1.1584 -0.0027 0.0001 -161.7594 56.9760 -0.0066 -21.1404 2.8764 0.0100 1.6194 14.9235 -0.0005 -0.0003 -1463.0812 -746.0330 -72.9041 4.0779 -0.0121 60.7585 -0.0101 0.0371 -0.0118 -339.4886 -283.8395 -151.1966 -0.0015 0.0066 21.4018 0 -838.7084791 5.924E-9 7.899E-4 -0.0214186,3.505007,-3.4835884,-0.861275,-0.0020366,0.0000491 C01 [X(C7H5Cl1N2)] -3.3286356 0.256116 0.0002651 @ 0.000637966 -0.001149604 0.000000269 -0.001554890 0.000227906 0.000004757 -0.002405298 -0.000368270 -0.000005884 0.001060837 0.000598371 -0.000005541 -0.000417177 -0.001307236 0.000001862 -0.000861310 -0.000023911 0.000003474 0.000644113 -0.001430110 -0.000005473 0.000327332 0.001511671 -0.000000833 0.000451680 0.001031728 -0.000001266 0.002672828 0.000543439 0.000011435 0.000044056 0.000318980 -0.000000326 -0.000079143 0.000044172 -0.000000424 -0.000399835 0.000054662 0.000000172 -0.000091925 -0.000070017 -0.000001322 -0.000029233 0.000018220 -0.000000900 147.54129999999998 AuxInfo=1/0/N:9,6,5,10,7,4,8,1,3,2/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1/rA:15ClNN1C3C3C3C3C3C3C2HHHHH/rB:;;s2;s4;s4;;s1s5s7;s6s7;s3s7;s5;s6;s9;s2;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000088728 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.54129999999998 0 1 AuxInfo=1/0/N:9,6,5,10,7,4,8,1,3,2/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1/rA:15ClNN1C3C3C3C3C3C3C2HHHHH/rB:;;s2;s4;s4;;s1s5s7;s6s7;s3s7;s5;s6;s9;s2;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28078.inp" -scrdir="/scratch/" chk=000088728-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 000088728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 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 3 2 2 0 0 0 0 0 0 0 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 (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| 0.002610 0.000782 0.006935 0.002612 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.831363e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.7904062529 118 272 118 39 39 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,6,5,10,7,4,8,1,3,2/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1/rA:15ClNN1C3C3C3C3C3C3C2HHHHH/rB:;;s2;s4;s4;;s1s5s7;s6s7;s3s7;s5;s6;s9;s2;s2;/rC:;;;;;;;;;;;;;;; 0.000000 5.197742 0.000000 3.813109 6.884098 0.000000 4.100483 1.385568 5.498605 0.000000 2.762679 2.438988 4.950826 1.426228 0.000000 4.620509 2.448849 4.903568 1.429032 2.457217 0.000000 2.799963 4.254534 2.630312 2.868972 2.471992 2.466491 0.000000 1.812290 3.709023 3.615379 2.443041 1.397998 2.808321 1.422709 0.000000 4.108345 3.721607 3.554960 2.453255 2.821972 1.399206 1.425324 2.429175 0.000000 3.106704 5.686732 1.198345 4.301167 3.789942 3.768771 1.432323 2.504450 2.478807 0.000000 2.871287 2.692694 5.769911 2.194741 1.094900 3.456672 3.455576 2.161611 3.916786 4.664772 0.000000 5.715913 2.696183 5.706810 2.190565 3.452308 1.095405 3.454169 3.903719 2.164350 4.642163 4.368434 0.000000 4.967426 4.611873 3.496164 3.447453 3.916511 2.166984 2.168348 3.418350 1.094602 2.678607 5.011267 2.495047 0.000000 6.123908 1.016209 7.448188 2.096276 3.364792 2.663723 4.855748 4.534496 4.053488 6.266908 3.706212 2.478394 4.774007 0.000000 5.268578 1.016216 7.467483 2.099393 2.655115 3.374746 4.856370 4.043367 4.548169 6.273632 2.475374 3.709721 5.507225 1.742973 0.000000 C7H5ClN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.54129999999998 AuxInfo=1/0/N:9,6,5,10,7,4,8,1,3,2/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,9.1/rA:15ClNN1C3C3C3C3C3C3C2HHHHH/rB:;;s2;s4;s4;;s1s5s7;s6s7;s3s7;s5;s6;s9;s2;s2;/rC:;;;;;;;;;;;;;;; 1.8154923 0.8596661 0.5834111 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= 14085 LenC2= 2601 LenP2D= 9298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.21D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 115 115 115 115 115 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -838.556953401906 -838.560375761805 -0.003422359898 -838.619817471625 -0.059441709820 -838.451990540602 0.167826931023 -838.697521758586 -0.245531217984 -838.707724585903 -0.010202827317 -838.708469859048 -0.000745273145 -838.708495116941 -0.000025257893 -838.708501091289 -0.000005974348 -838.708501913191 -0.000000821902 -838.708496436774 0.000005476418 -838.708496531160 -0.000000094386 -838.708496306308 0.000000224851 -838.708496581392 -0.000000275083 -838.708496592771 -0.000000011379 -838.708496592842 -0.000000000071 -838.708496592941 -0.000000000099 -838.708496592942 -0.000000000001 -838.708496593 18 8.354776179532e+02 -3.015405737949e+03 8.204292171500e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25667820. IVT= 61960 IEndB= 61960 NGot= 939524096 MDV= 914811406 LenX= 914811406 LenY= 914797041 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25656219. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.42D-15 2.08D-09 XBig12= 5.10D+02 1.86D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.42D-15 2.08D-09 XBig12= 1.78D+02 3.70D+00. 45 vectors produced by pass 2 Test12= 6.42D-15 2.08D-09 XBig12= 1.39D+00 2.13D-01. 45 vectors produced by pass 3 Test12= 6.42D-15 2.08D-09 XBig12= 1.35D-03 6.37D-03. 39 vectors produced by pass 4 Test12= 6.42D-15 2.08D-09 XBig12= 4.98D-07 1.09D-04. 10 vectors produced by pass 5 Test12= 6.42D-15 2.08D-09 XBig12= 5.51D-11 1.02D-06. 2 vectors produced by pass 6 Test12= 6.42D-15 2.08D-09 XBig12= 9.42D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.635 8.971 101.580 0.005 -0.001 37.913 364.532 33.988 200.427 0.009 -0.002 53.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT344.900S 2017-06-16T00:01:21.000+02:00 -100.71482 -14.04096 -14.00868 -9.98858 -9.98760 -9.95424 -9.94395 -9.93920 -9.93278 -9.92907 -9.19384 -7.01978 -7.00588 -7.00527 -0.87626 -0.83490 -0.81652 -0.77085 -0.71022 -0.68986 -0.60145 -0.58153 -0.51857 -0.50552 -0.49398 -0.43244 -0.41844 -0.40376 -0.38439 -0.38165 -0.34282 -0.33926 -0.30910 -0.29604 -0.29141 -0.27694 -0.27459 -0.23982 -0.20322 -0.07258 -0.06255 -0.02579 -0.01028 0.03026 0.03265 0.07859 0.09928 0.10530 0.11165 0.13352 0.15237 0.16606 0.19612 0.21293 0.24598 0.24942 0.26488 0.27601 0.29141 0.30977 0.31473 0.33812 0.34294 0.35561 0.37039 0.37336 0.37847 0.38413 0.39931 0.41016 0.41473 0.42268 0.42519 0.45669 0.48197 0.49049 0.51211 0.53235 0.58493 0.61085 0.61252 0.63293 0.66191 0.67119 0.70806 0.71184 0.72773 0.79760 0.82078 0.85492 0.88237 0.90715 0.93428 0.95461 0.99136 1.03738 1.07756 1.11135 1.13529 1.16028 1.27920 1.34842 1.37821 1.42624 5.87109 5.90011 5.91609 8.82781 22.22863 22.49551 22.55086 22.58857 22.65705 22.67761 22.75218 31.45937 31.49465 217.73428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N C C C C C C C H H H H H -0.011238 -0.686147 -0.024094 0.536058 -0.408208 -0.417028 0.507197 -0.284900 -0.349538 -0.243043 0.253166 0.231445 0.258169 0.318704 0.319459 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N C C C C C C C -0.011238 -0.047985 -0.024094 0.536058 -0.155042 -0.185582 0.507197 -0.284900 -0.091369 -0.243043 0.00000 3.31977407e+00 3.53513543e-01 2.65228169e-04 1.60634651e+02 8.97095743e+00 1.01579627e+02 5.01573306e-03 -8.12586574e-04 3.79132662e+01 -13.5383 -3.1325 -0.0042 -0.0025 -0.0017 10.1168 95.2360 131.9486 173.0835 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 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 95.2137 131.9357 173.0784 229.1080 252.2675 370.3894 385.4624 405.7298 428.1281 437.5660 445.3421 501.5412 582.8394 604.2368 680.0777 706.4265 725.7132 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