Gaussian 09 GINC-KIMIK2023 CBGUSER 000278438 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.55079999999992 0 1 AuxInfo=1/0/N:11,12,8,9,13,6,7,10,1,5,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.2,12.1/rA:22ClOO1NN2CC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s2;s4s5;s7;s1s6;s2s3s4;s8;s11;s5s12;s6;s6;s4;s9;s9;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24169.inp" -scrdir="/scratch/" chk=000278438.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 11 11 12 12 13 9 6 10 10 7 10 16 7 13 9 14 15 8 11 19 17 18 12 20 13 21 22 1.7844 1.4524 1.3985 1.2025 1.4237 1.4078 1.0267 1.3667 1.3569 1.5184 1.1074 1.1086 1.4159 1.3943 1.0857 1.1065 1.1119 1.3994 1.0912 1.4035 1.0863 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 6 7 7 10 7 2 2 2 9 9 14 4 4 5 7 7 11 1 1 1 6 6 17 2 2 3 8 8 12 11 11 13 5 5 12 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 10 16 16 13 9 14 15 14 15 15 5 8 8 11 19 19 6 17 18 17 18 18 3 4 4 12 20 20 13 21 21 12 22 22 116.3707 124.7528 117.3949 117.2807 117.6001 110.1199 109.1551 100.7388 111.921 113.2852 111.0182 118.2145 118.6206 123.1615 117.6683 121.4294 120.8954 108.8372 108.3731 107.9304 111.9023 111.5273 108.146 123.2519 104.9897 131.653 120.029 119.8378 120.1329 118.6444 120.8542 120.5014 122.8828 115.4117 121.7043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 10 10 10 6 6 10 10 16 16 7 7 16 16 13 13 7 7 2 2 2 14 14 14 15 15 15 4 4 5 5 7 7 19 19 8 8 20 20 11 11 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 6 6 6 10 10 7 7 7 7 10 10 10 10 7 7 13 13 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 14 15 3 4 5 8 5 8 2 3 2 3 4 8 12 22 1 17 18 1 17 18 1 17 18 11 19 11 19 12 20 12 20 13 21 13 21 5 22 5 22 72.8456 -50.3943 -167.2877 4.6653 -171.9922 15.7085 -164.9472 -155.361 23.9833 -161.8941 21.8475 9.1847 -167.0738 -179.2193 1.4683 -0.949 179.4452 56.8156 176.5584 -62.1476 178.424 -61.8332 59.4608 -55.1284 64.6145 -174.0916 179.6012 0.5484 -1.089 179.8582 0.1588 -179.6796 179.2169 -0.6215 0.3143 -179.7073 -179.8478 0.1306 0.0836 179.6652 -179.8949 -0.3133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4503 LenP2D= 15117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.78D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00493 0.00561 0.01093 0.01509 0.01738 0.01946 0.02013 0.02045 0.02068 0.02102 0.02131 0.02160 0.02337 0.04964 0.05106 0.05684 0.05994 0.06817 0.11530 0.14172 0.14969 0.15848 0.15998 0.16002 0.16007 0.16031 0.16077 0.20272 0.21923 0.22192 0.22411 0.22843 0.23204 0.24582 0.25064 0.25801 0.28800 0.29487 0.31596 0.32657 0.32846 0.32941 0.33090 0.33907 0.34706 0.35282 0.35432 0.39858 0.40663 0.41987 0.43335 0.43588 0.44164 0.44938 0.46436 0.47602 0.50736 0.52834 0.90963 RFO step: Lambda=-1.24747864D-07. 1 2 3 0.00111272 0.00000117 0.00000000 0.00000059 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.56548 2.78621 2.70007 2.35370 2.67258 2.63013 1.93244 2.56797 2.57737 2.87952 2.09330 2.07993 2.69339 2.65895 2.07090 2.08116 2.07629 2.67736 2.06902 2.66757 2.06659 2.07110 2.00344 2.25649 2.04101 1.98556 2.05077 1.96978 1.90509 1.82436 1.88962 1.94954 1.92488 2.07731 2.05654 2.14933 2.06410 2.10991 2.10917 1.94542 1.84264 1.85536 1.92760 1.95833 1.92997 2.16207 1.84031 2.28081 2.08318 2.09370 2.10630 2.05842 2.12079 2.10397 2.16056 2.01061 2.11201 1.38249 -0.71947 -2.77862 0.04440 -3.09773 0.07732 -3.06966 -3.08272 0.05349 -3.11525 0.02576 0.04431 -3.09787 3.13962 0.00372 -0.00463 3.13899 1.13623 -3.10437 -0.94242 -3.03616 -0.99358 1.16837 -0.91343 1.12915 -2.99209 -3.13607 0.00939 -0.00011 -3.13783 -0.00276 -3.14155 3.13496 -0.00383 0.00196 -3.13959 3.14073 -0.00082 0.00184 3.14130 -3.13979 -0.00034 0.00015 0.00001 -0.00009 -0.00007 0.00006 0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00006 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -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 0.00050 -0.00001 -0.00016 0.00006 0.00011 -0.00013 0.00002 -0.00001 -0.00001 -0.00016 -0.00002 0.00001 -0.00001 -0.00004 -0.00004 -0.00006 0.00000 -0.00008 -0.00002 -0.00003 -0.00002 0.00001 0.00035 0.00013 -0.00027 0.00014 -0.00004 -0.00016 -0.00009 -0.00010 0.00035 -0.00001 -0.00001 0.00004 -0.00008 0.00004 -0.00003 0.00001 0.00001 -0.00022 -0.00018 -0.00021 0.00035 0.00016 0.00007 -0.00007 0.00003 0.00004 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00024 -0.00052 -0.00041 -0.00025 0.00027 -0.00103 -0.00079 -0.00052 -0.00029 0.00093 0.00150 0.00044 0.00101 0.00022 -0.00002 -0.00005 0.00000 0.00039 0.00024 0.00070 0.00042 0.00027 0.00074 0.00063 0.00048 0.00095 -0.00017 -0.00019 0.00007 0.00006 -0.00006 -0.00005 -0.00004 -0.00003 -0.00001 -0.00008 -0.00001 -0.00008 0.00006 0.00001 0.00013 0.00008 0.00047 0.00002 -0.00014 -0.00006 0.00006 0.00012 -0.00003 0.00002 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00021 0.00005 -0.00003 -0.00001 0.00007 0.00007 0.00007 0.00003 0.00002 -0.00007 -0.00013 0.00011 -0.00005 -0.00006 0.00000 0.00000 0.00000 -0.00019 -0.00017 -0.00010 0.00034 0.00006 0.00003 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00046 0.00033 0.00043 0.00040 0.00019 -0.00140 -0.00193 -0.00071 -0.00123 0.00005 -0.00019 -0.00063 -0.00087 -0.00038 0.00018 0.00010 0.00002 0.00046 0.00035 0.00068 0.00061 0.00050 0.00083 0.00042 0.00031 0.00064 0.00019 0.00013 -0.00036 -0.00042 0.00026 0.00013 0.00032 0.00019 -0.00001 -0.00001 0.00013 0.00013 -0.00019 -0.00010 -0.00018 -0.00010 0.00097 0.00001 -0.00030 0.00000 0.00018 -0.00001 -0.00001 0.00001 0.00004 -0.00017 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00006 -0.00003 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00014 0.00018 -0.00030 0.00013 0.00003 -0.00009 -0.00001 -0.00007 0.00038 -0.00008 -0.00014 0.00015 -0.00014 -0.00002 -0.00003 0.00002 0.00001 -0.00041 -0.00035 -0.00032 0.00069 0.00022 0.00010 -0.00007 0.00002 0.00005 0.00004 0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00022 -0.00019 0.00002 0.00015 0.00046 -0.00243 -0.00272 -0.00123 -0.00152 0.00098 0.00131 -0.00019 0.00014 -0.00016 0.00015 0.00006 0.00002 0.00084 0.00059 0.00138 0.00103 0.00077 0.00157 0.00105 0.00079 0.00159 0.00002 -0.00006 -0.00028 -0.00037 0.00020 0.00007 0.00029 0.00016 -0.00001 -0.00009 0.00012 0.00004 -0.00013 -0.00009 -0.00005 -0.00002 3.56645 2.78621 2.69977 2.35370 2.67276 2.63012 1.93243 2.56798 2.57741 2.87935 2.09329 2.07993 2.69339 2.65898 2.07087 2.08111 2.07626 2.67732 2.06901 2.66754 2.06659 2.07110 2.00359 2.25667 2.04071 1.98569 2.05080 1.96969 1.90508 1.82429 1.89000 1.94945 1.92473 2.07746 2.05640 2.14931 2.06407 2.10993 2.10918 1.94501 1.84229 1.85504 1.92829 1.95854 1.93007 2.16199 1.84034 2.28086 2.08322 2.09371 2.10625 2.05843 2.12080 2.10396 2.16053 2.01063 2.11203 1.38270 -0.71966 -2.77861 0.04455 -3.09727 0.07489 -3.07238 -3.08394 0.05197 -3.11427 0.02707 0.04412 -3.09773 3.13946 0.00387 -0.00457 3.13901 1.13708 -3.10379 -0.94104 -3.03514 -0.99281 1.16994 -0.91238 1.12994 -2.99050 -3.13605 0.00933 -0.00040 -3.13820 -0.00255 -3.14147 3.13525 -0.00367 0.00194 -3.13968 3.14084 -0.00078 0.00172 3.14121 -3.13984 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000024 0.004977 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.180895e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 11 11 12 12 13 9 6 10 10 7 10 16 7 13 9 14 15 8 11 19 17 18 12 20 13 21 22 1.8868 1.4744 1.4288 1.2455 1.4143 1.3918 1.0226 1.3589 1.3639 1.5238 1.1077 1.1007 1.4253 1.4071 1.0959 1.1013 1.0987 1.4168 1.0949 1.4116 1.0936 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 6 7 7 10 7 2 2 2 9 9 14 4 4 5 7 7 11 1 1 1 6 6 17 2 2 3 8 8 12 11 11 13 5 5 12 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 10 16 16 13 9 14 15 14 15 15 5 8 8 11 19 19 6 17 18 17 18 18 3 4 4 12 20 20 13 21 21 12 22 22 114.7887 129.2871 116.9414 113.7641 117.5004 112.8602 109.1537 104.528 108.2672 111.7002 110.2872 119.0208 117.8311 123.1473 118.2642 120.8889 120.8465 111.4643 105.5754 106.3041 110.4435 112.2039 110.579 123.8772 105.4422 130.6806 119.3575 119.96 120.6822 117.9388 121.5124 120.5488 123.7912 115.1996 121.0092 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 10 10 10 6 6 10 10 16 16 7 7 16 16 13 13 7 7 2 2 2 14 14 14 15 15 15 4 4 5 5 7 7 19 19 8 8 20 20 11 11 21 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 6 6 6 10 10 7 7 7 7 10 10 10 10 7 7 13 13 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 9 14 15 3 4 5 8 5 8 2 3 2 3 4 8 12 22 1 17 18 1 17 18 1 17 18 11 19 11 19 12 20 12 20 13 21 13 21 5 22 5 79.2108 -41.2226 -159.2034 2.544 -177.4867 4.4302 -175.8786 -176.6267 3.0646 -178.4905 1.4759 2.539 -177.4947 179.887 0.2131 -0.2652 179.8509 65.1013 -177.8675 -53.9968 -173.9594 -56.9282 66.9425 -52.3359 64.6953 -171.434 -179.6839 0.5381 -0.0063 -179.7844 -0.158 -179.9975 179.6201 -0.2193 0.112 -179.8855 179.9503 -0.0472 0.1057 179.9832 -179.8968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:11,12,8,9,13,6,7,10,1,5,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.2,12.1/rA:22ClOO1NN2CC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s2;s4s5;s7;s1s6;s2s3s4;s8;s11;s5s12;s6;s6;s4;s9;s9;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.986733 0.000000 4.210842 2.290357 0.000000 4.405824 2.226187 2.382802 0.000000 6.487290 4.157607 2.948787 2.394716 0.000000 2.690603 1.452444 2.720671 3.583906 5.238047 0.000000 5.728312 3.585920 3.055465 1.423707 1.366707 4.880060 0.000000 6.465837 4.647329 4.396200 2.441877 2.447353 6.024289 1.415866 0.000000 1.784423 2.435642 3.088602 4.171813 5.837811 1.518394 5.431878 6.489135 0.000000 3.767389 1.398476 1.202452 1.407756 2.890772 2.422758 2.508723 3.754256 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:11,12,8,9,13,6,7,10,1,5,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.2,12.1/rA:22ClOO1NN2CC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s2;s4s5;s7;s1s6;s2s3s4;s8;s11;s5s12;s6;s6;s4;s9;s9;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269168 0.000000 4.655461 2.361527 0.000000 4.935470 2.244469 2.397586 0.000000 6.816529 4.316335 2.960108 2.389875 0.000000 2.825926 1.474397 2.758613 3.608907 5.377219 0.000000 6.179559 3.636762 3.102956 1.414269 1.358913 4.933984 0.000000 6.978892 4.616788 4.495965 2.431819 2.448708 6.028388 1.425283 0.000000 1.886772 2.498260 3.241390 4.324327 5.897563 1.523774 5.549454 6.647084 0.000000 4.199827 1.428814 1.245523 1.391806 2.958196 2.445785 2.535759 3.771609 3.174378 0.000000 8.268927 5.944807 5.476693 3.711150 2.836441 7.314725 2.431165 1.407058 7.883432 4.958613 0.000000 8.778105 6.401441 5.392182 4.190816 2.448349 7.637202 2.776658 2.437581 8.146557 5.193955 1.416797 0.000000 8.083132 5.662239 4.262591 3.624879 1.363884 6.740484 2.327758 2.768080 7.217018 4.319773 2.423649 1.411620 0.000000 3.797908 2.114860 2.468783 3.892309 5.275687 1.107726 5.076090 6.303453 2.146416 2.583452 7.497269 7.644131 6.613470 0.000000 2.967329 2.049254 3.778488 4.279915 6.245209 1.100650 5.664083 6.628593 2.184849 3.304893 7.969726 8.414930 7.605227 1.812170 0.000000 4.746862 2.229037 3.221279 1.022602 3.292629 3.701336 2.087196 2.567455 4.472324 2.032218 3.966667 4.734478 4.412132 4.202558 4.149275 0.000000 2.426653 3.445164 3.985901 5.348540 6.800981 2.169574 6.556256 7.702777 1.101305 4.116628 8.920948 9.115656 8.112383 2.464690 2.563137 5.525307 0.000000 2.435377 2.750407 2.747456 4.056421 5.283447 2.189627 5.099194 6.255673 1.098726 2.921873 7.387610 7.523844 6.541446 2.555355 3.105071 4.395738 1.808514 0.000000 6.772621 4.578141 4.994972 2.666281 3.431746 6.044298 2.199108 1.095873 6.693221 4.053231 2.182200 3.439206 3.863504 6.475195 6.495830 2.357042 7.773842 6.439488 0.000000 9.003197 6.785288 6.516833 4.599564 3.931303 8.200002 3.430403 2.171926 8.772371 5.913502 1.094877 2.188417 3.426877 8.450692 8.786814 4.677961 9.832928 8.314064 2.515748 0.000000 9.825602 7.488869 6.382295 5.283717 3.426066 8.705708 3.869457 3.439877 9.187622 6.260074 2.196122 1.093593 2.181259 8.676847 9.497010 5.817421 10.141757 8.524239 4.361715 2.547107 0.000000 8.689582 6.330879 4.601625 4.470342 2.081882 7.256287 3.296783 3.863226 7.667286 4.926459 3.430803 2.188128 1.095980 6.994477 8.179911 5.343200 8.475935 6.919080 4.958163 4.355829 2.532085 0.000000 1.8326367 0.2620434 0.2471190 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4469 LenP2D= 14952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1029.22903963783 -1029.14616147715 0.082878160682 -1029.38292329424 -0.236761817093 -1029.39020387227 -0.007280578026 -1029.45235226775 -0.062148395483 -1029.45640992013 -0.004057652379 -1029.45682020246 -0.000410282333 -1029.45685748892 -0.000037286454 -1029.45686719614 -0.000009707222 -1029.45697984582 -0.000112649683 -1029.45697970460 0.000000141225 -1029.45697995787 -0.000000253275 -1029.45698010939 -0.000000151520 -1029.45698012190 -0.000000012511 -1029.45698012294 -0.000000001037 -1029.45698012298 -0.000000000042 -1029.45698012297 0.000000000009 -1029.45698012300 -0.000000000029 -1029.45698012 18 1.026031168742e+03 -4.104688959027e+03 1.208733125311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.05767386e-01 5.55592314e-01 4.99108467e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008027177 0.038804271 -0.005724048 -0.003976437 0.011288755 0.014279780 -0.006388780 -0.053434597 -0.040652071 -0.010874639 -0.009766623 -0.000827964 0.008202801 0.004131865 0.001410384 0.003550788 -0.003968219 0.009997755 0.007837539 -0.003360149 -0.001140918 0.005504224 -0.001543567 0.000574195 -0.000278708 -0.034826406 -0.009358214 -0.005555011 0.056360300 0.034973218 -0.007463505 0.010110223 0.001437158 -0.008257646 -0.007186132 -0.002465612 0.001523755 -0.004954960 -0.000422626 0.003149374 0.000270448 -0.002154847 0.004456780 -0.005699105 -0.006512538 0.002489212 -0.005468011 -0.002947207 -0.002256063 0.000660924 0.002842824 0.003913605 0.000839540 0.006878390 0.003187151 0.005591505 0.000493585 -0.001650621 0.002210561 -0.000035597 -0.004998152 -0.001589478 -0.000934384 -0.000142843 0.001528855 0.000288736 0.056360300 0.014243538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.46858198842 -1029.46863162675 -0.000049638337 -1029.46863116540 0.000000461350 -1029.46863198949 -0.000000824089 -1029.46863222794 -0.000000238441 -1029.46863223676 -0.000000008821 -1029.46863223731 -0.000000000558 -1029.46863223735 -0.000000000038 -1029.46863223736 -0.000000000005 -1029.46863224 9 1.025559396641e+03 -4.065428890141e+03 1.189354309610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.686188 -18.808007 -18.759609 -14.056434 -14.004421 -10.058106 -9.997290 -9.972531 -9.961840 -9.946265 -9.936515 -9.931134 -9.921912 -9.164872 -6.990757 -6.976972 -6.976732 -1.017345 -0.938322 -0.905847 -0.853517 -0.773139 -0.744309 -0.713173 -0.680228 -0.619533 -0.595508 -0.573054 -0.534644 -0.511445 -0.483164 -0.457619 -0.442765 -0.438506 -0.428210 -0.408817 -0.402827 -0.390875 -0.375866 -0.368575 -0.364494 -0.351362 -0.345397 -0.314961 -0.294135 -0.267614 -0.265234 -0.252140 -0.250371 -0.242656 -0.216944 -0.205779 -0.069858 -0.061346 -0.028306 -0.005279 0.045406 0.055663 0.080539 0.088815 0.098566 0.101663 0.115929 0.120169 0.130861 0.146478 0.149872 0.174384 0.177217 0.189723 0.196897 0.209284 0.223852 0.237540 0.243021 0.248979 0.259998 0.269447 0.271869 0.281485 0.304305 0.313905 0.314765 0.323849 0.327698 0.339408 0.355785 0.368476 0.370861 0.377446 0.390723 0.393488 0.395385 0.408649 0.442329 0.453210 0.475078 0.513036 0.537546 0.547472 0.561046 0.575566 0.588613 0.601743 0.615628 0.634430 0.649739 0.659527 0.699291 0.704171 0.744936 0.754130 0.770195 0.797603 0.814983 0.831057 0.840621 0.864998 0.884520 0.892304 0.902340 0.915876 0.924598 0.954753 1.005968 1.054368 1.088360 1.100813 1.111376 1.133702 1.156364 1.196598 1.231001 1.301157 1.332899 1.425754 1.510032 1.665704 1.709913 5.902719 5.909262 5.923747 8.640562 22.293517 22.377568 22.448898 22.465875 22.528551 22.578027 22.612611 22.707160 31.460610 31.545629 41.506252 41.529185 217.511354 137.017163 29.116291 29.116981 22.044160 22.045498 15.959251 15.957348 15.958943 15.957688 15.956015 15.956334 15.954727 15.955461 21.398258 20.479537 20.497455 20.497808 2.406946 2.774583 1.953915 1.970788 2.325424 1.698925 1.849694 2.104395 1.836592 1.540948 1.735040 1.698718 1.434440 1.605675 1.334362 1.296609 1.518455 1.421081 1.321797 1.360574 2.246218 1.418421 1.418225 1.330036 1.984561 1.437773 2.007628 1.483492 1.428415 2.269891 2.292642 2.354356 2.315866 1.648224 2.086068 1.671306 1.665751 2.442017 2.261331 2.200320 1.534534 1.946086 1.578366 1.174523 1.329089 1.411512 1.295269 1.927493 1.293950 1.083831 1.967871 1.394621 1.707682 1.471496 1.969495 1.326104 1.408459 1.187336 1.174959 2.016777 1.260455 1.452822 1.515332 2.037188 1.378718 1.603400 1.817633 1.781489 1.557705 1.546387 1.724393 1.649524 1.797422 2.393679 2.363003 1.594505 2.157691 1.668808 2.602772 2.617675 2.345802 3.046457 2.037363 2.285595 2.254464 3.197057 2.764571 2.430752 2.431947 2.177934 2.436651 3.098868 2.896294 2.975625 2.700920 2.582416 2.762270 2.855334 2.765228 2.823590 2.867397 2.888978 2.875710 2.862558 2.927880 2.856427 2.972644 2.817569 2.677072 2.638989 2.756674 2.636269 2.800318 2.604722 3.009011 2.853257 3.007675 3.390487 3.161141 3.989552 5.098235 5.267649 16.521585 16.537099 16.552323 34.750391 57.405290 57.396749 57.407994 57.407980 57.398903 57.379748 57.393482 57.384693 80.073015 80.070650 105.847216 105.844846 561.684375 1.025559396641D+03 PT1331S 2018-03-25T12:19:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N C C C C C C C C H H H H H H H H H -0.004600 -0.286412 -0.183234 -0.455039 -0.011363 -0.263598 0.221290 -0.364357 -0.625802 0.284078 -0.149909 -0.194067 -0.334397 0.238236 0.249086 0.340308 0.269762 0.306262 0.241812 0.241240 0.236257 0.244445 0.00000 -10.05811 -9.99729 -9.97253 -9.96184 -9.94626 -9.93651 -9.93113 -9.92191 -9.16487 -6.99076 -6.97697 -6.97673 -1.01734 -0.93832 -0.90585 -0.85352 -0.77314 -0.74431 -0.71317 -0.68023 -0.61953 -0.59551 -0.57305 -0.53464 -0.51144 -0.48316 -0.45762 -0.44277 -0.43851 -0.42821 -0.40882 -0.40283 -0.39087 -0.37587 -0.36858 -0.36449 -0.35136 -0.34540 -0.31496 -0.29413 -0.26761 -0.26523 -0.25214 -0.25037 -0.24266 -0.21694 -0.20578 -0.06986 -0.06135 -0.02831 -0.00528 0.04541 0.05566 0.08054 0.08882 0.09857 0.10166 0.11593 0.12017 0.13086 0.14648 0.14987 0.17438 0.17722 0.18972 0.19690 0.20928 0.22385 0.23754 0.24302 0.24898 0.26000 0.26945 0.27187 0.28149 0.30430 0.31391 0.31476 0.32385 0.32770 0.33941 0.35579 0.36848 0.37086 0.37745 0.39072 0.39349 0.39538 0.40865 0.44233 0.45321 0.47508 0.51304 0.53755 0.54747 0.56105 0.57557 0.58861 0.60174 0.61563 0.63443 0.64974 0.65953 0.69929 0.70417 0.74494 0.75413 0.77019 0.79760 0.81498 0.83106 0.84062 0.86500 0.88452 0.89230 0.90234 0.91588 0.92460 0.95475 1.00597 1.05437 1.08836 1.10081 1.11138 1.13370 1.15636 1.19660 1.23100 1.30116 1.33290 1.42575 1.51003 1.66570 1.70991 5.90272 5.90926 5.92375 8.64056 22.29352 22.37757 22.44890 22.46588 22.52855 22.57803 22.61261 22.70716 31.46061 31.54563 41.50625 41.52919 217.51135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68619 -18.80801 -18.75961 -14.05643 -14.00442 -10.05811 -9.99729 -9.97253 -9.96184 -9.94626 -9.93651 -9.93113 -9.92191 -9.16487 -6.99076 -6.97697 -6.97673 -1.01734 -0.93832 -0.90585 -0.85352 -0.77314 -0.74431 -0.71317 -0.68023 -0.61953 -0.59551 -0.57305 -0.53464 -0.51144 -0.48316 -0.45762 -0.44277 -0.43851 -0.42821 -0.40882 -0.40283 -0.39087 -0.37587 -0.36858 -0.36449 -0.35136 -0.34540 -0.31496 -0.29413 -0.26761 -0.26523 -0.25214 -0.25037 -0.24266 -0.21694 -0.20578 -0.06986 -0.06135 -0.02831 -0.00528 0.04541 0.05566 0.08054 0.08882 0.09857 0.10166 0.11593 0.12017 0.13086 0.14648 0.14987 0.17438 0.17722 0.18972 0.19690 0.20928 0.22385 0.23754 0.24302 0.24898 0.26000 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97385 1.01266 1.08095 0.92784 1.80170 1.78425 1.80149 0.22795 0.22915 0.22792 0.90412 0.68405 0.90158 0.96259 0.60495 0.96898 1.13240 0.85932 0.94892 0.89817 0.96435 1.18799 1.26343 0.18029 0.40514 0.46760 1.13254 0.85913 0.97973 0.84664 1.28904 1.03405 1.05445 0.41624 0.23326 0.36638 1.15909 0.83117 0.82297 0.73121 0.96830 1.01219 1.15762 0.12201 0.19308 0.43247 1.15973 0.83033 0.88893 0.74157 1.02978 1.04688 0.85772 0.06151 0.13564 0.24676 1.17441 0.81421 0.74999 0.58099 0.74863 0.92603 0.91466 0.06281 0.17631 0.09572 1.17439 0.81424 0.77602 0.25160 0.83543 0.90826 0.81157 -0.03337 0.07294 0.17093 1.17433 0.81418 0.74995 0.51812 0.91493 0.90786 0.80953 0.05561 0.16248 0.25253 1.17445 0.81415 0.73637 0.75821 0.95715 0.72572 0.91183 0.24252 0.10278 0.14183 1.17452 0.81433 0.80045 0.14546 0.82204 0.85052 0.79257 0.09160 0.09279 0.13905 1.17445 0.81418 0.76232 0.49614 0.92186 0.92188 0.74994 0.03441 0.07204 0.20289 1.17438 0.81421 0.75457 0.51159 0.93739 0.89472 0.78616 0.14476 -0.05178 0.22552 1.17445 0.81419 0.77183 0.49066 0.86128 0.95115 0.76379 0.12268 0.16257 0.21221 0.50572 0.25399 0.51166 0.23602 0.48850 0.16985 0.50810 0.22765 0.50696 0.19104 0.51352 0.25759 0.51467 0.24461 0.51293 0.25256 0.51537 0.23933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N C C C C C C C C H H H H H H H H H -0.061876 -0.307601 -0.211463 -0.430111 0.001147 -0.243764 0.217992 -0.359511 -0.564997 0.276679 -0.150106 -0.191522 -0.324798 0.240293 0.252320 0.341649 0.264253 0.301997 0.228884 0.240724 0.234514 0.245297 0.00000 -7.46015903e-01 6.20211284e-01 6.45570691e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8962 1.5764 1.6409 2.9619 -67.0184 -82.9613 -84.6693 -11.9383 5.7571 3.3167 11.1979 -4.7450 -6.4529 -11.9383 5.7571 3.3167 -164.7196 -20.8172 59.9894 -57.1605 -59.0884 30.8114 -33.8885 -17.7922 25.7327 1.4048 -4468.2054 -559.5108 -343.8469 -338.3293 335.6072 -109.8802 35.6820 189.5569 31.0330 -862.9873 -896.9188 -152.9152 72.5904 67.1332 -42.5977 0 -1029.4686322 7.575E-9 4.183E-5 8.325363,-3.5277683,-4.7975947,-8.875849,4.2802844,2.4658495 C01 [X(C8H9Cl1N2O2)] -0.7460159 0.6202113 0.6455707 @ 0.000037440 0.000136427 -0.000037630 -0.000077825 -0.000042727 -0.000042248 0.000010073 0.000072574 0.000018422 0.000060678 0.000056439 -0.000008092 -0.000010032 -0.000001874 0.000013121 -0.000008691 0.000017639 -0.000042263 -0.000036726 0.000001373 -0.000017791 0.000025619 0.000007698 0.000013868 -0.000035168 -0.000199044 0.000092506 0.000081241 -0.000064547 0.000037584 -0.000008757 -0.000016332 -0.000006974 0.000001196 0.000004942 0.000008415 -0.000023382 -0.000008439 -0.000002394 0.000008294 0.000012462 0.000025640 0.000004813 0.000005247 -0.000002907 -0.000022015 -0.000001884 -0.000011327 -0.000001182 0.000019393 -0.000039203 0.000004268 0.000012327 -0.000007320 -0.000001911 -0.000002498 -0.000003807 -0.000003918 -0.000001936 -0.000005330 -0.000004219 -0.000003771 0.000004293 0.000000205 -0.000003468 0.000013437 191.55079999999992 AuxInfo=1/0/N:11,12,8,9,13,6,7,10,1,5,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.2,12.1/rA:22ClOO1NN2CC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s2;s4s5;s7;s1s6;s2s3s4;s8;s11;s5s12;s6;s6;s4;s9;s9;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278438 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.55079999999992 0 1 AuxInfo=1/0/N:11,12,8,9,13,6,7,10,1,5,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.2,12.1/rA:22ClOO1NN2CC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s2;s4s5;s7;s1s6;s2s3s4;s8;s11;s5s12;s6;s6;s4;s9;s9;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24855.inp" -scrdir="/scratch/" chk=000278438-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 000278438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000187 0.000043 0.094101 0.031494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.943265e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 821.0465732683 156 360 156 52 52 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:11,12,8,9,13,6,7,10,1,5,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.2,12.1/rA:22ClOO1NN2CC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s2;s4s5;s7;s1s6;s2s3s4;s8;s11;s5s12;s6;s6;s4;s9;s9;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269167 0.000000 4.655460 2.361527 0.000000 4.935469 2.244470 2.397586 0.000000 6.816529 4.316336 2.960109 2.389876 0.000000 2.825925 1.474396 2.758613 3.608907 5.377219 0.000000 6.179558 3.636762 3.102956 1.414269 1.358913 4.933985 0.000000 6.978892 4.616789 4.495966 2.431819 2.448708 6.028388 1.425283 0.000000 1.886771 2.498260 3.241389 4.324327 5.897564 1.523774 5.549454 6.647084 0.000000 4.199826 1.428814 1.245523 1.391806 2.958197 2.445785 2.535760 3.771609 3.174378 0.000000 8.268927 5.944807 5.476694 3.711150 2.836441 7.314725 2.431165 1.407058 7.883432 4.958613 0.000000 8.778105 6.401442 5.392183 4.190817 2.448349 7.637202 2.776658 2.437581 8.146558 5.193956 1.416797 0.000000 8.083131 5.662238 4.262591 3.624879 1.363883 6.740483 2.327757 2.768080 7.217018 4.319772 2.423649 1.411621 0.000000 3.797908 2.114860 2.468783 3.892309 5.275687 1.107726 5.076090 6.303453 2.146416 2.583452 7.497269 7.644131 6.613469 0.000000 2.967329 2.049254 3.778487 4.279915 6.245209 1.100650 5.664083 6.628593 2.184849 3.304893 7.969726 8.414930 7.605226 1.812169 0.000000 4.746862 2.229038 3.221279 1.022601 3.292629 3.701336 2.087196 2.567455 4.472324 2.032218 3.966667 4.734478 4.412132 4.202557 4.149275 0.000000 2.426653 3.445164 3.985900 5.348540 6.800980 2.169574 6.556255 7.702777 1.101305 4.116627 8.920948 9.115656 8.112383 2.464690 2.563137 5.525307 0.000000 2.435377 2.750406 2.747456 4.056421 5.283447 2.189627 5.099194 6.255673 1.098727 2.921872 7.387610 7.523845 6.541446 2.555355 3.105071 4.395738 1.808513 0.000000 6.772621 4.578141 4.994972 2.666281 3.431746 6.044298 2.199108 1.095872 6.693221 4.053231 2.182200 3.439206 3.863503 6.475195 6.495830 2.357042 7.773842 6.439488 0.000000 9.003197 6.785288 6.516833 4.599564 3.931303 8.200003 3.430403 2.171926 8.772371 5.913503 1.094877 2.188417 3.426878 8.450692 8.786814 4.677961 9.832928 8.314064 2.515748 0.000000 9.825601 7.488869 6.382295 5.283717 3.426065 8.705708 3.869457 3.439877 9.187622 6.260074 2.196122 1.093593 2.181260 8.676846 9.497010 5.817421 10.141756 8.524239 4.361714 2.547107 0.000000 8.689581 6.330879 4.601625 4.470342 2.081881 7.256287 3.296783 3.863226 7.667286 4.926459 3.430803 2.188128 1.095980 6.994477 8.179910 5.343199 8.475935 6.919079 4.958162 4.355829 2.532085 0.000000 C8H9ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.55079999999992 AuxInfo=1/0/N:11,12,8,9,13,6,7,10,1,5,4,3,2/CRV:1.3,2.3,3.3,5.3,7.3,8.3,10.2,12.1/rA:22ClOO1NN2CC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;s2;s4s5;s7;s1s6;s2s3s4;s8;s11;s5s12;s6;s6;s4;s9;s9;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8326368 0.2620434 0.2471191 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= 5050 NPrTT= 25499 LenC2= 4469 LenP2D= 14952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.80D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1029.23810142222 -1029.09688763362 0.141213788602 -1029.38020676142 -0.283319127796 -1029.40501198164 -0.024805220220 -1029.46097167320 -0.055959691560 -1029.46786427806 -0.006892604862 -1029.46850721184 -0.000642933785 -1029.46854786931 -0.000040657470 -1029.46856161756 -0.000013748247 -1029.46856968240 -0.000008064836 -1029.46856921415 0.000000468247 -1029.46856989825 -0.000000684096 -1029.46856995763 -0.000000059385 -1029.46857000105 -0.000000043423 -1029.46857000354 -0.000000002490 -1029.46857000359 -0.000000000047 -1029.46857000362 -0.000000000026 -1029.46857000362 0.000000000002 -1029.46857000 18 1.025559668835e+03 -4.065429692754e+03 1.189354880647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929958. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 2.86D+02 1.08D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 7.90D+01 2.18D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 5.25D-01 9.35D-02. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 3.16D-04 1.66D-03. 53 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 6.81D-08 2.66D-05. 8 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 7.37D-12 3.06D-07. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 8.82D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.850 -5.557 112.562 14.526 11.689 67.854 268.367 -7.410 240.646 33.681 42.720 113.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT748.800S 2018-03-25T12:22:59.000+02:00 -100.68618 -18.80800 -18.75960 -14.05642 -14.00441 -10.05809 -9.99728 -9.97252 -9.96184 -9.94626 -9.93651 -9.93113 -9.92191 -9.16487 -6.99075 -6.97697 -6.97673 -1.01734 -0.93832 -0.90584 -0.85351 -0.77313 -0.74431 -0.71317 -0.68022 -0.61953 -0.59550 -0.57305 -0.53464 -0.51144 -0.48316 -0.45762 -0.44276 -0.43850 -0.42820 -0.40881 -0.40282 -0.39087 -0.37586 -0.36857 -0.36449 -0.35136 -0.34539 -0.31495 -0.29413 -0.26761 -0.26523 -0.25213 -0.25037 -0.24265 -0.21694 -0.20577 -0.06986 -0.06134 -0.02830 -0.00527 0.04542 0.05567 0.08055 0.08884 0.09857 0.10167 0.11594 0.12017 0.13087 0.14648 0.14988 0.17439 0.17724 0.18974 0.19695 0.20930 0.22389 0.23758 0.24310 0.24903 0.26001 0.26952 0.27192 0.28154 0.30432 0.31389 0.31481 0.32390 0.32774 0.33940 0.35580 0.36851 0.37096 0.37745 0.39075 0.39350 0.39537 0.40867 0.44232 0.45322 0.47511 0.51303 0.53757 0.54748 0.56107 0.57555 0.58862 0.60176 0.61564 0.63441 0.64973 0.65955 0.69933 0.70423 0.74497 0.75414 0.77021 0.79763 0.81500 0.83106 0.84063 0.86500 0.88451 0.89232 0.90234 0.91590 0.92462 0.95476 1.00598 1.05439 1.08836 1.10082 1.11138 1.13371 1.15639 1.19660 1.23100 1.30116 1.33297 1.42577 1.51007 1.66574 1.70995 5.90279 5.90928 5.92375 8.64057 22.29352 22.37758 22.44890 22.46588 22.52856 22.57803 22.61262 22.70717 31.46062 31.54564 41.50626 41.52919 217.51136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N C C C C C C C C H H H H H H H H H -0.061851 -0.307663 -0.211561 -0.430222 0.000951 -0.243721 0.218311 -0.359578 -0.565040 0.276888 -0.150105 -0.191600 -0.324697 0.240270 0.252329 0.341627 0.264250 0.301980 0.228883 0.240731 0.234525 0.245292 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N C C C C C C C C -0.061851 -0.307663 -0.211561 -0.088595 0.000951 0.248878 0.218311 -0.130695 0.001190 0.276888 0.090626 0.042925 -0.079404 0.00000 -7.59491274e-01 6.09278975e-01 6.40380459e-01 1.71850277e+02 -5.55662302e+00 1.12562339e+02 1.45256224e+01 1.16885114e+01 6.78535411e+01 -10.2516 -4.3863 -3.5916 0.0003 0.0007 0.0011 16.1999 28.9970 52.2777 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 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