Gaussian 09 GINC-KIMIK2028 CBGUSER 000290807 EM64L-G09RevD.01 11-Apr-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 102.0703 0 1 AuxInfo=1/0/N:6,7,4,5,3,8,2,1/E:(1,2)/CRV:6.3,8.1/rA:21O1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2052.inp" -scrdir="/scratch/" chk=000290807.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 000290807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 20 21 4 6 7 9 5 10 11 8 12 13 14 15 16 17 18 19 1.2188 1.3993 1.0028 1.0086 1.5436 1.5337 1.5344 1.1183 1.5324 1.1105 1.1078 1.5145 1.1131 1.1069 1.0954 1.0944 1.0961 1.0958 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 8 8 20 4 4 4 6 6 7 3 3 3 5 5 10 4 4 4 8 8 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 20 21 21 6 7 9 7 9 9 5 10 11 10 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 122.9894 119.4296 116.2332 111.5085 109.6765 108.6548 110.3722 108.552 107.9861 113.8111 109.5498 109.609 109.1742 108.9334 105.4227 111.2112 109.257 110.7418 107.6477 112.2718 105.4639 111.2383 111.782 111.5433 107.6526 107.1041 107.2788 111.5276 111.2578 111.8712 107.2603 107.4613 107.2141 119.228 124.3259 116.4144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 20 20 21 21 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 3 3 3 10 10 10 11 11 11 4 4 12 12 13 13 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 1 5 1 5 5 10 11 5 10 11 5 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 12 13 8 12 13 8 12 13 1 2 1 2 1 2 171.3705 -10.591 5.1338 -176.8276 -66.7198 170.7559 55.5363 170.7125 48.1882 -67.0314 52.8831 -69.6413 175.1392 178.295 57.9198 -62.1888 -59.5373 -179.9125 59.9789 58.6313 -61.7439 178.1475 -59.8107 -179.5275 60.5821 176.9495 57.2327 -62.6577 58.4345 -61.2823 178.8273 -73.0616 168.2495 52.5081 49.6689 -69.0199 175.2387 164.3107 45.6219 -70.1195 -83.5899 98.4829 36.061 -141.8663 151.6969 -26.2304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 13737 LenC2= 2708 LenP2D= 9832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.75D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00283 0.00311 0.00335 0.00383 0.01484 0.01701 0.03350 0.03543 0.03753 0.04112 0.04671 0.04884 0.04975 0.05361 0.05396 0.05454 0.05516 0.05542 0.08610 0.09256 0.12394 0.12785 0.15603 0.15910 0.15995 0.16000 0.16005 0.16011 0.16080 0.16183 0.17112 0.17420 0.20585 0.23242 0.24202 0.26070 0.28813 0.29071 0.29302 0.30564 0.31406 0.32239 0.32428 0.32598 0.32991 0.33318 0.34132 0.34166 0.34193 0.34246 0.34346 0.35042 0.44378 0.46697 0.48891 0.84667 RFO step: Lambda=-2.00536633D-07. 1 2 3 0.00271994 0.00000374 0.00000000 0.00000276 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.39327 2.62361 1.92409 1.92789 2.93318 2.92516 2.92401 2.09720 2.92196 2.09111 2.09630 2.90381 2.09510 2.09102 2.09006 2.08970 2.09337 2.08949 2.09017 2.09361 2.13195 2.06943 2.08181 1.96410 1.91512 1.87910 1.92619 1.89432 1.88253 2.00732 1.89634 1.90315 1.87611 1.90203 1.87448 1.95520 1.89974 1.94317 1.86438 1.93471 1.86215 1.93259 1.96062 1.93123 1.87289 1.87976 1.88366 1.93873 1.94281 1.93232 1.88427 1.88329 1.88004 2.12036 2.14600 2.01660 3.12214 -0.04187 -0.02210 3.09708 -1.10580 3.07423 1.03623 3.02541 0.92226 -1.11575 0.98094 -1.12221 3.12297 -3.12337 1.06611 -1.04039 -0.97759 -3.07130 1.10539 1.08194 -1.01177 -3.11827 -1.00713 -3.10749 1.08498 3.10194 1.00158 -1.08913 1.03519 -1.06517 3.12730 -1.17024 3.05520 1.00733 0.94398 -1.11377 3.12155 2.97032 0.91257 -1.13530 -0.66037 2.50400 1.41833 -1.70049 -2.84261 0.32175 -0.00002 0.00003 -0.00001 -0.00006 0.00003 -0.00001 0.00004 -0.00006 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00003 -0.00002 0.00001 -0.00005 0.00000 0.00013 -0.00001 -0.00005 -0.00004 -0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00008 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00010 0.00002 -0.00009 -0.00016 -0.00001 0.00000 0.00005 -0.00014 0.00015 0.00003 -0.00001 0.00003 -0.00013 0.00005 -0.00010 0.00000 -0.00007 -0.00008 -0.00010 -0.00009 -0.00017 0.00001 0.00014 -0.00013 0.00007 0.00006 -0.00016 0.00008 0.00010 0.00052 0.00003 -0.00032 0.00047 -0.00046 -0.00029 0.00038 0.00016 -0.00003 -0.00040 -0.00032 0.00019 0.00003 0.00015 0.00003 0.00003 0.00003 -0.00028 0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00004 -0.00007 0.00011 -0.00003 0.00085 0.00147 0.00050 0.00111 0.00078 -0.00020 0.00031 0.00104 0.00005 0.00056 0.00085 -0.00014 0.00037 -0.00021 -0.00038 -0.00014 -0.00034 -0.00050 -0.00026 -0.00027 -0.00043 -0.00019 -0.00073 -0.00076 -0.00076 -0.00050 -0.00052 -0.00053 -0.00056 -0.00059 -0.00059 0.00001 0.00017 -0.00015 0.00073 0.00089 0.00058 0.00041 0.00057 0.00025 -0.00464 -0.00525 -0.00447 -0.00509 -0.00464 -0.00525 -0.00011 0.00011 0.00006 0.00001 0.00009 -0.00006 0.00007 -0.00005 -0.00023 0.00001 0.00015 -0.00011 0.00002 0.00000 0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00004 0.00025 -0.00021 -0.00004 0.00008 -0.00001 0.00013 0.00007 -0.00028 0.00001 0.00022 0.00007 0.00002 0.00008 -0.00015 -0.00028 0.00019 -0.00003 -0.00039 0.00037 -0.00006 -0.00006 0.00018 0.00000 -0.00012 -0.00001 0.00000 -0.00005 0.00010 -0.00005 -0.00005 -0.00007 0.00001 0.00007 0.00000 0.00016 -0.00016 0.00106 0.00099 -0.00067 -0.00074 0.00108 0.00078 0.00106 0.00095 0.00065 0.00093 0.00087 0.00057 0.00085 0.00028 0.00017 0.00032 0.00037 0.00026 0.00040 0.00026 0.00015 0.00029 -0.00022 -0.00016 -0.00018 -0.00035 -0.00030 -0.00032 -0.00006 -0.00001 -0.00003 0.00113 0.00058 0.00090 0.00142 0.00087 0.00119 0.00106 0.00051 0.00082 0.00037 0.00044 0.00067 0.00075 0.00079 0.00086 -0.00001 0.00013 -0.00003 -0.00015 0.00008 -0.00006 0.00012 -0.00019 -0.00008 0.00004 0.00014 -0.00008 -0.00011 0.00005 -0.00007 0.00004 -0.00008 -0.00007 -0.00008 -0.00014 0.00008 -0.00019 0.00010 -0.00005 0.00005 0.00019 -0.00010 -0.00019 0.00011 0.00075 0.00010 -0.00029 0.00055 -0.00061 -0.00057 0.00057 0.00013 -0.00042 -0.00003 -0.00038 0.00013 0.00021 0.00015 -0.00010 0.00002 0.00004 -0.00033 0.00010 -0.00008 -0.00009 -0.00004 0.00000 0.00011 -0.00007 0.00027 -0.00019 0.00192 0.00246 -0.00017 0.00037 0.00186 0.00057 0.00136 0.00198 0.00070 0.00149 0.00171 0.00043 0.00122 0.00007 -0.00020 0.00018 0.00003 -0.00025 0.00014 -0.00001 -0.00029 0.00010 -0.00095 -0.00092 -0.00094 -0.00085 -0.00082 -0.00084 -0.00063 -0.00059 -0.00062 0.00113 0.00075 0.00075 0.00215 0.00176 0.00177 0.00146 0.00107 0.00108 -0.00427 -0.00481 -0.00380 -0.00434 -0.00385 -0.00440 2.39326 2.62374 1.92406 1.92773 2.93326 2.92510 2.92412 2.09701 2.92188 2.09115 2.09644 2.90373 2.09500 2.09107 2.08999 2.08974 2.09329 2.08942 2.09009 2.09347 2.13203 2.06924 2.08191 1.96404 1.91517 1.87930 1.92610 1.89413 1.88264 2.00806 1.89643 1.90286 1.87667 1.90142 1.87391 1.95577 1.89987 1.94275 1.86435 1.93434 1.86228 1.93279 1.96077 1.93114 1.87292 1.87980 1.88333 1.93883 1.94273 1.93223 1.88423 1.88329 1.88015 2.12029 2.14627 2.01641 3.12405 -0.03941 -0.02227 3.09746 -1.10394 3.07481 1.03759 3.02739 0.92296 -1.11426 0.98266 -1.12178 3.12419 -3.12330 1.06590 -1.04021 -0.97756 -3.07154 1.10553 1.08192 -1.01206 -3.11817 -1.00809 -3.10841 1.08404 3.10109 1.00076 -1.08997 1.03456 -1.06577 3.12668 -1.16910 3.05595 1.00808 0.94613 -1.11200 3.12331 2.97178 0.91365 -1.13422 -0.66463 2.49919 1.41453 -1.70483 -2.84647 0.31735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000027 0.008940 0.002720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.719439e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 20 21 4 6 7 9 5 10 11 8 12 13 14 15 16 17 18 19 1.2665 1.3884 1.0182 1.0202 1.5522 1.5479 1.5473 1.1098 1.5462 1.1066 1.1093 1.5366 1.1087 1.1065 1.106 1.1058 1.1078 1.1057 1.1061 1.1079 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 8 8 20 4 4 4 6 6 7 3 3 3 5 5 10 4 4 4 8 8 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 20 21 21 6 7 9 7 9 9 5 10 11 10 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 122.1515 118.5696 119.2787 112.5345 109.7282 107.6645 110.3627 108.5368 107.8609 115.0109 108.6521 109.0427 107.4932 108.9783 107.4 112.0247 108.847 111.3357 106.821 110.851 106.6932 110.7291 112.3352 110.6516 107.309 107.7023 107.9255 111.0811 111.3146 110.7139 107.9606 107.9045 107.7185 121.4876 122.9568 115.5424 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 20 20 21 21 6 6 6 7 7 7 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 6 6 6 9 9 9 3 3 3 10 10 10 11 11 11 4 4 12 12 13 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 1 5 1 5 5 10 11 5 10 11 5 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 8 12 13 8 12 13 8 12 13 1 2 1 2 1 178.8852 -2.3987 -1.2662 177.4498 -63.3577 176.1407 59.3714 173.3433 52.8417 -63.9276 56.2039 -64.2977 178.933 -178.956 61.0834 -59.6099 -56.0118 -175.9724 63.3343 61.9903 -57.9703 -178.6636 -57.7045 -178.0462 62.1649 177.7282 57.3865 -62.4024 59.3118 -61.0299 179.1812 -67.0496 175.0502 57.7159 54.0859 -63.8142 178.8514 170.1868 52.2866 -65.0477 -37.8363 143.4686 81.2644 -97.4308 -162.8698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:6,7,4,5,3,8,2,1/E:(1,2)/CRV:6.3,8.1/rA:21O1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260263 0.000000 4.057699 3.452756 0.000000 3.213998 3.373956 1.543628 0.000000 2.420937 2.477357 2.577048 1.532438 0.000000 5.078965 3.983324 1.533672 2.543800 3.137481 0.000000 5.099441 4.799892 1.534412 2.516394 3.902315 2.518929 0.000000 1.218765 1.399274 3.183638 2.514283 1.514529 3.993949 4.453709 0.000000 3.659255 2.747035 1.118282 2.176615 2.765115 2.166578 2.159784 2.809544 0.000000 2.957024 3.713813 2.182462 1.110473 2.167799 3.495239 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2.795462 3.498710 3.082460 1.785844 0.000000 2.897799 3.011918 3.546414 2.174300 1.108681 4.125084 4.708348 2.139254 3.831864 2.498330 2.446554 0.000000 3.340694 2.564594 2.877243 2.204587 1.106519 2.848123 4.325651 2.189983 3.155079 3.091322 2.566058 1.777170 0.000000 5.276367 5.134657 2.198019 3.537421 4.177145 1.106011 2.763363 4.719614 2.531626 4.353678 3.817401 5.181135 3.855640 0.000000 4.439512 3.764640 2.218090 2.872726 2.880320 1.105822 3.520469 3.543727 2.529574 3.887473 3.208253 3.852854 2.256144 1.781538 0.000000 5.332551 5.210486 2.198350 2.836331 3.541206 1.107762 2.822198 4.617640 3.100506 3.819869 2.616215 4.299197 3.147393 1.787594 1.789981 0.000000 4.277494 5.748768 2.201717 2.772045 4.197083 3.511548 1.105710 4.568941 2.508167 2.468360 3.149897 4.839237 4.812957 3.780023 4.383968 3.842472 0.000000 5.202914 6.112837 2.204940 3.510411 4.795796 2.783145 1.106069 5.213248 2.523108 3.722296 3.814504 5.658180 5.049846 2.545310 3.794901 3.167585 1.788920 0.000000 5.271642 6.223376 2.198701 2.803866 4.286682 2.815314 1.107890 5.152072 3.094357 3.055868 2.607805 4.893774 4.582259 3.133166 3.849864 2.643844 1.789756 1.787929 0.000000 3.238505 1.018186 4.363614 4.005236 2.645651 4.370105 5.891422 2.113941 4.032636 4.569132 4.706503 3.147373 2.304046 5.062681 3.492760 5.023888 6.240214 6.420083 6.446876 0.000000 2.544484 1.020193 4.835156 4.558365 3.413573 5.257857 6.211331 2.079189 4.162751 4.757662 5.493051 3.896129 3.580866 5.815519 4.586365 6.093881 6.303196 6.683940 6.971662 1.758838 0.000000 3.2778333 1.0991647 0.9933880 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= 105 105 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 13737 LenC2= 2698 LenP2D= 9755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.16D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.667674867177 -365.659755088975 0.007919778202 -365.855256184650 -0.195501095675 -365.769188139153 0.086068045496 -365.916406439374 -0.147218300220 -365.944138099625 -0.027731660251 -365.944363800299 -0.000225700674 -365.944434128426 -0.000070328127 -365.944443817063 -0.000009688637 -365.944627544885 -0.000183727822 -365.944627628518 -0.000000083633 -365.944627642233 -0.000000013715 -365.944627677059 -0.000000034825 -365.944627686158 -0.000000009100 -365.944627686258 -0.000000000099 -365.944627686268 -0.000000000011 -365.944627686268 0.000000000000 -365.944627686 17 3.644288900916e+02 -1.636071432839e+03 5.140155053500e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17098650. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.00124421e-01 -1.18457144e+00 5.27276931e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029306177 0.061840660 -0.013104003 -0.006164637 0.000367877 -0.003876840 0.000247086 0.003996441 0.002321955 -0.005242265 0.006433185 -0.001291264 0.002667688 -0.005662766 -0.015089366 0.000262690 -0.001456535 0.002373953 -0.000245497 0.001297748 0.004285086 -0.011967992 -0.054500464 0.016674808 -0.002988872 0.000347167 -0.003926782 0.001373816 -0.001527164 0.000419803 -0.001848915 -0.001816843 0.000510150 0.000390010 0.001249528 0.005784927 0.000508664 0.000890800 0.002482115 -0.002398820 -0.002287671 0.006096057 0.005337129 -0.005705840 -0.001043581 -0.004334806 0.000748259 -0.005797547 0.002297645 0.006301088 0.000539809 -0.003207222 -0.002693820 0.005882647 -0.003775861 -0.001292298 -0.006744194 -0.008739445 -0.013476837 -0.000712223 0.008523426 0.006947482 0.004214487 0.061840660 0.012269367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -365.951583283451 -365.952291999606 -0.000708716155 -365.952292568556 -0.000000568950 -365.952291509737 0.000001058819 -365.952295291471 -0.000003781734 -365.952320417632 -0.000025126162 -365.952320638294 -0.000000220662 -365.952320618051 0.000000020243 -365.952320644482 -0.000000026432 -365.952320646348 -0.000000001866 -365.952320646542 -0.000000000193 -365.952320646547 -0.000000000006 -365.952320646550 -0.000000000003 -365.952320647 13 3.640420103590e+02 -1.627244096166e+03 5.100028604066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17097174. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 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 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 -18.727884 -14.021759 -10.001640 -9.905813 -9.894563 -9.887835 -9.878649 -9.873675 -0.940292 -0.824650 -0.730122 -0.676504 -0.607494 -0.586086 -0.528904 -0.498622 -0.477473 -0.430817 -0.407209 -0.395685 -0.374147 -0.355546 -0.340901 -0.330959 -0.326301 -0.314710 -0.306018 -0.276121 -0.274131 -0.267638 -0.227518 -0.198014 -0.019286 0.050119 0.088866 0.101180 0.108182 0.119874 0.121522 0.140078 0.144723 0.148292 0.157552 0.173939 0.177217 0.188064 0.199840 0.203570 0.209536 0.223514 0.226481 0.247941 0.269314 0.281089 0.297149 0.317652 0.324906 0.332991 0.350786 0.366242 0.380658 0.382629 0.390187 0.411883 0.449831 0.457477 0.469812 0.489475 0.501445 0.508712 0.517968 0.548432 0.584092 0.681772 0.748275 0.780254 0.808083 0.838206 0.867291 0.891444 0.908307 0.965291 0.966429 1.005937 1.046456 1.053744 1.080088 1.093701 1.113198 1.137373 1.161829 1.180908 1.216353 1.272965 1.291905 1.371715 1.399302 1.698782 22.414285 22.508920 22.609729 22.643489 22.664806 22.679290 31.443108 41.563108 29.117712 22.046143 15.959314 15.956434 15.960141 15.958101 15.957304 15.957188 2.487732 2.138313 1.343314 1.436594 1.336632 1.487087 1.611167 1.317314 1.338774 1.233486 1.014593 1.133169 1.068051 1.395096 1.840473 1.030734 1.265578 1.359147 1.172128 1.307593 1.227874 1.225635 2.007192 2.330992 2.113327 1.280700 1.130941 1.117311 1.149320 1.108750 0.984173 1.122446 1.290744 0.991221 1.284169 1.252385 1.057597 1.295068 1.053169 1.229253 0.923224 1.275925 1.459869 1.497521 1.467486 1.327539 1.461140 1.295064 1.572995 1.498319 1.319846 1.934519 1.855206 1.901297 1.455464 2.176062 2.420466 2.168599 2.354274 2.299261 2.644622 2.386194 2.431813 2.050584 1.785554 2.243500 2.161015 2.647687 2.858560 2.818407 2.868274 2.910320 3.169738 2.883461 3.138714 3.077487 2.671182 2.627134 2.711811 2.621110 2.600789 2.743495 2.631540 2.771421 2.793212 2.626632 2.775415 3.197136 2.786115 5.129417 57.408104 57.410754 57.402303 57.397720 57.386946 57.370928 80.074234 105.845093 3.640420103590D+02 PT689.800S 2018-04-11T23:10:22.000+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 O N C C C C C C H H H H H H H H H H H H H -0.220843 -0.616693 -0.022532 -0.397274 -0.513793 -0.718510 -0.719668 0.203071 0.204987 0.228031 0.204677 0.237057 0.209263 0.220403 0.204699 0.218372 0.223291 0.214616 0.209818 0.305921 0.325107 0.00000 -9.88783 -9.87865 -9.87367 -0.94029 -0.82465 -0.73012 -0.67650 -0.60749 -0.58609 -0.52890 -0.49862 -0.47747 -0.43082 -0.40721 -0.39569 -0.37415 -0.35555 -0.34090 -0.33096 -0.32630 -0.31471 -0.30602 -0.27612 -0.27413 -0.26764 -0.22752 -0.19801 -0.01929 0.05012 0.08887 0.10118 0.10818 0.11987 0.12152 0.14008 0.14472 0.14829 0.15755 0.17394 0.17722 0.18806 0.19984 0.20357 0.20954 0.22351 0.22648 0.24794 0.26931 0.28109 0.29715 0.31765 0.32491 0.33299 0.35079 0.36624 0.38066 0.38263 0.39019 0.41188 0.44983 0.45748 0.46981 0.48947 0.50144 0.50871 0.51797 0.54843 0.58409 0.68177 0.74827 0.78025 0.80808 0.83821 0.86729 0.89144 0.90831 0.96529 0.96643 1.00594 1.04646 1.05374 1.08009 1.09370 1.11320 1.13737 1.16183 1.18091 1.21635 1.27297 1.29190 1.37172 1.39930 1.69878 22.41428 22.50892 22.60973 22.64349 22.66481 22.67929 31.44311 41.56311 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 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 -18.72788 -14.02176 -10.00164 -9.90581 -9.89456 -9.88783 -9.87865 -9.87367 -0.94029 -0.82465 -0.73012 -0.67650 -0.60749 -0.58609 -0.52890 -0.49862 -0.47747 -0.43082 -0.40721 -0.39569 -0.37415 -0.35555 -0.34090 -0.33096 -0.32630 -0.31471 -0.30602 -0.27612 -0.27413 -0.26764 -0.22752 -0.19801 -0.01929 0.05012 0.08887 0.10118 0.10818 0.11987 0.12152 0.14008 0.14472 0.14829 0.15755 0.17394 0.17722 0.18806 0.19984 0.20357 0.20954 0.22351 0.22648 0.24794 0.26931 0.28109 0.29715 0.31765 0.32491 0.33299 0.35079 0.36624 0.38066 0.38263 0.39019 0.41188 0.44983 0.45748 0.46981 0.48947 0.50144 0.50871 0.51797 0.54843 0.58409 0.68177 0.74827 0.78025 0.80808 0.83821 0.86729 0.89144 0.90831 0.96529 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-0.00241 -0.03310 -0.01927 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13252 0.85920 0.97339 0.85182 1.19583 1.04759 1.13490 0.43444 0.24388 0.39164 1.15916 0.83127 0.82815 0.72247 1.05857 0.98492 1.09062 0.35025 0.19888 0.39307 1.17435 0.81421 0.72567 0.54051 0.87207 0.84669 0.88470 0.04280 0.00276 0.12310 1.17432 0.81424 0.72530 0.62957 0.85020 0.91694 0.88408 0.07239 0.16923 0.13284 1.17427 0.81418 0.72599 0.64756 0.87400 0.91058 0.89223 0.11433 0.19237 0.18039 1.17427 0.81433 0.72534 0.68962 0.90921 0.87404 0.91491 0.23114 0.14361 0.23490 1.17427 0.81432 0.72536 0.69886 0.87981 0.90464 0.91356 0.16391 0.20856 0.22418 1.17463 0.81415 0.79444 0.24744 0.80988 0.83598 0.80368 0.11387 0.02822 0.14311 0.51609 0.25962 0.51017 0.25925 0.51311 0.29819 0.50791 0.25252 0.51411 0.28119 0.51094 0.27378 0.51380 0.28037 0.51010 0.28480 0.51101 0.26711 0.51124 0.27798 0.50999 0.29052 0.49365 0.19527 0.48826 0.18033 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C H H H H H H H H H H H H H -0.265232 -0.617357 -0.026844 -0.369100 -0.525917 -0.711371 -0.707467 0.234606 0.224294 0.230574 0.188704 0.239571 0.204698 0.215285 0.205832 0.205095 0.221880 0.210783 0.199484 0.311075 0.331407 0.00000 2.16154398e-01 -1.46449305e+00 -2.94569831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5494 -3.7224 -0.7487 3.8365 -46.2410 -53.0439 -49.1716 -8.6181 0.8680 -1.5167 3.2445 -3.5584 0.3139 -8.6181 0.8680 -1.5167 41.6791 -4.2525 6.6465 6.4074 -17.6209 11.7551 8.1630 1.6228 -0.0842 -3.7731 -1081.9121 -336.6400 -205.1835 -45.0293 60.5147 -41.8105 0.3562 15.7690 -0.3739 -248.8839 -205.1857 -94.9493 -10.7460 1.1347 -0.4366 0 -365.9523206 3.063E-9 3.614E-5 2.4121949,-2.6455849,0.23339,-6.40737,0.645351,-1.1276369 C01 [X(C6H13N1O1)] 0.2161544 -1.464493 -0.2945698 @ 0.000046654 -0.000023516 0.000004667 0.000013879 -0.000062265 0.000063837 -0.000008235 0.000027282 0.000007261 0.000109386 -0.000068095 0.000109016 -0.000008205 0.000071856 -0.000048250 -0.000016179 0.000035271 0.000041271 -0.000066486 0.000011287 -0.000002066 -0.000026419 0.000064028 -0.000036066 -0.000036210 -0.000029013 -0.000035712 -0.000052151 0.000017156 -0.000027373 -0.000009484 0.000004391 -0.000028830 -0.000000720 0.000001761 0.000015944 -0.000003024 -0.000010169 0.000010061 0.000010525 -0.000015694 -0.000019483 0.000005388 -0.000023108 -0.000024369 0.000028766 -0.000000129 0.000009159 -0.000013131 -0.000025912 0.000016718 0.000012219 -0.000001681 -0.000005138 0.000027791 0.000004568 0.000029766 0.000027618 0.000016541 -0.000031055 -0.000041982 0.000005441 -0.000049359 102.0703 AuxInfo=1/0/N:6,7,4,5,3,8,2,1/E:(1,2)/CRV:6.3,8.1/rA:21O1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000290807 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:6,7,4,5,3,8,2,1/E:(1,2)/CRV:6.3,8.1/rA:21O1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2626.inp" -scrdir="/scratch/" chk=000290807-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 000290807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000193 0.000043 0.079073 0.030024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.347385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 387.2469142867 106 244 106 32 32 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 21 21 21 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 0 102.0703 AuxInfo=1/0/N:6,7,4,5,3,8,2,1/E:(1,2)/CRV:6.3,8.1/rA:21O1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316943 0.000000 3.498782 4.111742 0.000000 2.940817 3.725742 1.552172 0.000000 2.466278 2.475580 2.613328 1.546233 0.000000 4.597608 4.459188 1.547928 2.578158 3.169547 0.000000 4.520279 5.561831 1.547318 2.534731 3.947441 2.541084 0.000000 1.266465 1.388353 3.188482 2.556187 1.536629 3.931500 4.516125 0.000000 2.934073 3.617518 1.109788 2.164781 2.810409 2.172552 2.163140 2.804349 0.000000 2.623108 4.071734 2.175402 1.106569 2.154987 3.518686 2.696838 2.721557 2.507210 0.000000 3.964629 4.588769 2.182522 1.109315 2.176477 2.811201 2.795461 3.498710 3.082459 1.785844 0.000000 2.897799 3.011918 3.546414 2.174300 1.108682 4.125084 4.708348 2.139254 3.831864 2.498330 2.446554 0.000000 3.340693 2.564593 2.877243 2.204586 1.106518 2.848123 4.325650 2.189982 3.155078 3.091321 2.566058 1.777170 0.000000 5.276366 5.134656 2.198018 3.537420 4.177144 1.106011 2.763364 4.719614 2.531626 4.353678 3.817401 5.181134 3.855639 0.000000 4.439512 3.764640 2.218090 2.872725 2.880319 1.105822 3.520469 3.543727 2.529574 3.887473 3.208253 3.852853 2.256144 1.781537 0.000000 5.332551 5.210487 2.198350 2.836330 3.541206 1.107762 2.822199 4.617640 3.100506 3.819869 2.616215 4.299197 3.147394 1.787594 1.789981 0.000000 4.277494 5.748769 2.201718 2.772045 4.197083 3.511548 1.105710 4.568941 2.508168 2.468360 3.149897 4.839237 4.812957 3.780024 4.383968 3.842472 0.000000 5.202913 6.112836 2.204939 3.510410 4.795794 2.783144 1.106069 5.213247 2.523107 3.722296 3.814503 5.658179 5.049845 2.545310 3.794901 3.167584 1.788920 0.000000 5.271642 6.223376 2.198702 2.803866 4.286682 2.815314 1.107891 5.152072 3.094357 3.055868 2.607805 4.893774 4.582259 3.133167 3.849864 2.643845 1.789756 1.787929 0.000000 3.238505 1.018186 4.363614 4.005236 2.645651 4.370105 5.891421 2.113941 4.032636 4.569132 4.706503 3.147373 2.304045 5.062680 3.492760 5.023888 6.240214 6.420082 6.446876 0.000000 2.544484 1.020194 4.835156 4.558365 3.413573 5.257857 6.211331 2.079189 4.162751 4.757663 5.493051 3.896129 3.580866 5.815519 4.586366 6.093882 6.303197 6.683939 6.971663 1.758838 0.000000 C6H13NO 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 0 102.0703 AuxInfo=1/0/N:6,7,4,5,3,8,2,1/E:(1,2)/CRV:6.3,8.1/rA:21O1NCCCCCC3HHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2778335 1.0991648 0.9933880 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= 13737 LenC2= 2698 LenP2D= 9755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.16D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -365.675292919518 -365.604414972649 0.070877946869 -365.838685900421 -0.234270927772 -365.786166021833 0.052519878589 -365.923828606092 -0.137662584260 -365.951428517350 -0.027599911258 -365.952173854490 -0.000745337140 -365.952295259614 -0.000121405124 -365.952299380930 -0.000004121316 -365.952313396359 -0.000014015429 -365.952313535995 -0.000000139636 -365.952313501099 0.000000034896 -365.952313639946 -0.000000138847 -365.952313647761 -0.000000007814 -365.952313647909 -0.000000000148 -365.952313647913 -0.000000000005 -365.952313647913 0.000000000001 -365.952313648 17 3.640420571342e+02 -1.627244188813e+03 5.100029037443e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17097354. IVT= 53752 IEndB= 53752 NGot= 939524096 MDV= 923387389 LenX= 923387389 LenY= 923375712 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17096867. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.59D-15 1.52D-09 XBig12= 9.35D+01 5.69D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.59D-15 1.52D-09 XBig12= 3.27D+01 1.18D+00. 63 vectors produced by pass 2 Test12= 3.59D-15 1.52D-09 XBig12= 6.81D-02 3.93D-02. 63 vectors produced by pass 3 Test12= 3.59D-15 1.52D-09 XBig12= 2.07D-05 4.85D-04. 26 vectors produced by pass 4 Test12= 3.59D-15 1.52D-09 XBig12= 8.07D-10 2.89D-06. 3 vectors produced by pass 5 Test12= 3.59D-15 1.52D-09 XBig12= 1.98D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 281 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.415 5.092 76.219 -3.345 1.014 65.260 109.560 10.222 141.278 -8.338 7.227 105.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.200S 2018-04-11T23:12:35.000+02:00 -18.72789 -14.02176 -10.00164 -9.90582 -9.89456 -9.88783 -9.87865 -9.87367 -0.94029 -0.82465 -0.73012 -0.67650 -0.60749 -0.58609 -0.52890 -0.49862 -0.47747 -0.43082 -0.40721 -0.39568 -0.37414 -0.35554 -0.34090 -0.33096 -0.32630 -0.31471 -0.30602 -0.27612 -0.27413 -0.26764 -0.22752 -0.19802 -0.01929 0.05012 0.08887 0.10118 0.10819 0.11987 0.12152 0.14008 0.14472 0.14829 0.15755 0.17394 0.17722 0.18807 0.19984 0.20357 0.20954 0.22352 0.22648 0.24794 0.26931 0.28109 0.29715 0.31766 0.32491 0.33299 0.35079 0.36625 0.38066 0.38263 0.39019 0.41189 0.44983 0.45748 0.46982 0.48948 0.50145 0.50871 0.51797 0.54844 0.58410 0.68178 0.74827 0.78025 0.80808 0.83821 0.86730 0.89145 0.90831 0.96530 0.96643 1.00594 1.04645 1.05375 1.08009 1.09370 1.11320 1.13738 1.16183 1.18091 1.21635 1.27297 1.29191 1.37173 1.39930 1.69879 22.41428 22.50892 22.60973 22.64349 22.66481 22.67930 31.44311 41.56310 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 O N C C C C C C H H H H H H H H H H H H H -0.265233 -0.617348 -0.026700 -0.369136 -0.525967 -0.711398 -0.707468 0.234596 0.224262 0.230576 0.188700 0.239592 0.204720 0.215282 0.205832 0.205089 0.221874 0.210780 0.199471 0.311073 0.331403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.265233 0.025128 0.197562 0.050140 -0.081655 -0.085195 -0.075343 0.234596 0.00000 2.02251588e-01 1.46254023e+00 3.13642652e-01 8.04152573e+01 5.09197266e+00 7.62189235e+01 -3.34495043e+00 1.01415470e+00 6.52601098e+01 -16.8342 -0.0011 -0.0010 -0.0007 3.5867 20.2299 27.5778 35.8600 85.0829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0863 32.1412 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