Gaussian 09 GINC-KIMIK2021 CBGUSER 000145673 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.0697 1 1 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,7.4,8.1/rA:21OO1N4CCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30420.inp" -scrdir="/scratch/" chk=000145673.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 2 0 0 0 0 0 0 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 R21 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 5 6 7 8 10 11 9 12 13 14 15 16 17 18 19 20 21 1.438 1.352 1.2297 1.5174 1.5195 1.5276 1.5303 1.5105 1.0966 1.0954 1.5009 1.0955 1.0962 1.0925 1.0944 1.0939 1.0941 1.0942 1.0941 1.0948 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 8 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 9 9 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 1 4 4 20 1 1 2 1 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 8 8 8 9 9 9 9 5 6 7 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 20 21 20 21 21 2 5 5 122.7275 108.1693 112.2581 108.6945 110.8397 109.0708 107.7484 109.5717 106.9954 108.5308 110.5762 111.7435 109.2862 115.0687 107.1003 107.6974 109.6361 107.7726 109.4682 109.4918 108.325 108.3166 109.4907 110.7602 110.4081 108.4025 108.6734 108.3303 110.3389 110.6357 110.3902 113.6358 108.0413 106.8922 112.3393 109.1198 106.4304 121.0423 117.943 120.7641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 3 3 12 12 13 13 1 1 1 1 1 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 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 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 4 20 21 2 5 8 10 11 8 10 11 8 10 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 1 2 1 2 1 2 32.4233 -92.9496 152.8581 165.0151 -20.6925 59.251 -60.6632 -178.4839 -63.3571 176.7287 58.908 177.5508 57.6367 -60.184 -48.7141 -170.8589 71.4835 74.7552 -47.3895 -165.0471 -166.7738 71.0815 -46.5761 67.5666 -173.0877 -53.3139 -53.5186 65.8272 -174.399 -172.7879 -53.4422 66.3316 -176.9364 -56.9958 62.9644 -59.2074 60.7331 -179.3066 61.1822 -178.8773 -58.917 -51.5427 71.5045 -170.7133 66.156 -170.7967 -53.0145 -171.8697 -48.8224 68.9598 29.3172 -156.3738 150.0854 -35.6056 -90.839 83.47 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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= 3081 NPrTT= 15450 LenC2= 3029 LenP2D= 11163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.72D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00240 0.00259 0.00621 0.00798 0.02708 0.03193 0.04109 0.04664 0.04887 0.04951 0.05071 0.05509 0.05714 0.05773 0.05800 0.05849 0.05880 0.06847 0.08098 0.08607 0.09816 0.10646 0.11630 0.12725 0.13508 0.15730 0.15991 0.16000 0.16008 0.16063 0.16393 0.16776 0.19672 0.20718 0.24588 0.26625 0.28310 0.29724 0.30094 0.30498 0.30960 0.34005 0.34108 0.34152 0.34197 0.34268 0.34290 0.34319 0.34340 0.34352 0.34370 0.34558 0.34923 0.36873 0.48441 0.94604 RFO step: Lambda=-2.19916839D-07. 1 2 3 0.00114238 0.00000254 0.00000000 0.00000279 0.00000185 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A37 A38 A39 A40 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.81083 2.63938 2.33518 2.91327 2.90971 2.89491 2.89264 2.88586 2.08559 2.08432 2.91697 2.08159 2.08763 2.07783 2.07980 2.07985 2.08046 2.08022 2.08035 2.08533 2.08079 2.12119 1.87241 1.94795 1.91146 1.91700 1.91097 1.90368 1.94127 1.85636 1.88879 1.94066 1.93088 1.90354 2.02096 1.89772 1.88289 1.88758 1.88068 1.89049 1.92113 1.89229 1.90431 1.90570 1.92339 1.91676 1.90193 1.90635 1.90336 1.91702 1.91652 1.91848 1.97238 1.87689 1.83558 1.97348 1.91099 1.88774 2.10823 2.08423 2.08743 0.48870 -1.70171 2.57243 3.00786 -0.22114 1.06992 -1.04561 -3.08881 -1.03081 3.13684 1.09365 -3.14066 1.02699 -1.01621 -0.79599 -2.92445 1.31208 1.32428 -0.80417 -2.85083 -2.86892 1.28581 -0.76085 1.19514 -3.00456 -0.91749 -0.87924 1.20425 -2.99187 -2.97366 -0.89017 1.19689 -3.00763 -0.91332 1.18363 -0.95907 1.13524 -3.05099 1.13907 -3.04980 -0.95285 -0.92840 1.20896 -2.96810 1.13703 -3.00880 -0.90268 -3.02816 -0.89080 1.21532 0.39278 -2.83517 2.52662 -0.70132 -1.71649 1.33876 -0.00012 0.00000 -0.00012 -0.00001 0.00003 -0.00005 -0.00006 0.00006 -0.00002 0.00001 0.00017 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00037 -0.00019 0.00009 0.00005 0.00044 0.00008 -0.00016 0.00061 0.00001 0.00007 0.00090 0.00007 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00006 0.00006 0.00005 0.00058 -0.00013 0.00003 0.00004 -0.00012 -0.00001 0.00018 0.00009 0.00002 0.00001 0.00018 -0.00040 0.00012 -0.00023 0.00010 0.00012 -0.00021 0.00018 0.00005 -0.00007 0.00002 0.00012 0.00002 -0.00003 -0.00006 -0.00011 -0.00011 -0.00001 0.00012 0.00002 0.00008 0.00033 0.00011 0.00021 -0.00046 -0.00046 0.00033 0.00032 0.00014 -0.00039 -0.00356 -0.00328 -0.00380 0.00298 0.00387 0.00038 0.00010 -0.00006 0.00059 0.00031 0.00016 0.00032 0.00004 -0.00012 -0.00007 0.00029 0.00011 -0.00018 0.00018 0.00000 -0.00003 0.00032 0.00014 -0.00040 -0.00041 -0.00039 -0.00019 -0.00019 -0.00018 -0.00022 -0.00022 -0.00021 0.00060 0.00062 0.00065 0.00046 0.00048 0.00051 0.00042 0.00044 0.00047 0.00131 0.00137 0.00115 0.00151 0.00156 0.00135 0.00151 0.00156 0.00135 -0.00202 -0.00110 -0.00221 -0.00129 -0.00216 -0.00124 -0.00021 -0.00011 -0.00015 -0.00012 -0.00019 -0.00022 0.00002 -0.00004 -0.00005 -0.00002 -0.00008 -0.00006 -0.00007 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00008 0.00000 0.00022 -0.00023 0.00005 0.00015 -0.00005 0.00002 0.00006 0.00006 -0.00003 0.00005 0.00004 -0.00017 0.00006 -0.00015 -0.00007 -0.00008 -0.00013 0.00012 0.00036 0.00001 -0.00004 -0.00018 0.00008 0.00007 0.00005 0.00015 0.00014 0.00006 -0.00012 -0.00011 -0.00010 0.00029 -0.00023 -0.00002 -0.00009 -0.00005 0.00009 -0.00008 0.00000 0.00012 -0.00224 -0.00215 -0.00214 0.00107 0.00169 0.00039 0.00034 0.00025 0.00057 0.00052 0.00043 0.00036 0.00031 0.00022 -0.00098 -0.00065 -0.00100 -0.00109 -0.00076 -0.00111 -0.00104 -0.00070 -0.00105 0.00013 0.00021 0.00015 0.00042 0.00050 0.00044 0.00039 0.00047 0.00041 -0.00041 -0.00039 -0.00040 -0.00060 -0.00058 -0.00058 -0.00061 -0.00059 -0.00059 0.00113 0.00098 0.00100 0.00115 0.00100 0.00102 0.00114 0.00099 0.00101 0.00002 0.00062 -0.00028 0.00032 0.00015 0.00074 -0.00058 -0.00031 -0.00006 -0.00007 0.00025 -0.00014 -0.00014 0.00057 -0.00004 0.00005 0.00082 0.00001 -0.00002 0.00002 0.00003 0.00004 0.00002 0.00000 0.00002 -0.00001 0.00005 0.00081 -0.00036 0.00008 0.00018 -0.00017 0.00001 0.00025 0.00015 -0.00001 0.00006 0.00021 -0.00057 0.00019 -0.00037 0.00003 0.00003 -0.00034 0.00030 0.00042 -0.00006 -0.00002 -0.00005 0.00010 0.00004 -0.00001 0.00004 0.00003 0.00005 0.00000 -0.00010 -0.00002 0.00062 -0.00011 0.00019 -0.00055 -0.00050 0.00041 0.00024 0.00015 -0.00027 -0.00579 -0.00543 -0.00594 0.00405 0.00556 0.00078 0.00044 0.00020 0.00117 0.00083 0.00059 0.00068 0.00034 0.00010 -0.00105 -0.00036 -0.00089 -0.00127 -0.00059 -0.00111 -0.00107 -0.00038 -0.00091 -0.00028 -0.00020 -0.00025 0.00023 0.00031 0.00026 0.00017 0.00025 0.00020 0.00018 0.00023 0.00025 -0.00014 -0.00009 -0.00007 -0.00019 -0.00015 -0.00012 0.00244 0.00235 0.00215 0.00266 0.00257 0.00237 0.00265 0.00256 0.00236 -0.00200 -0.00048 -0.00249 -0.00097 -0.00201 -0.00050 2.81025 2.63907 2.33512 2.91321 2.90996 2.89477 2.89249 2.88643 2.08554 2.08437 2.91779 2.08160 2.08761 2.07785 2.07984 2.07989 2.08048 2.08022 2.08038 2.08532 2.08084 2.12200 1.87205 1.94803 1.91165 1.91683 1.91098 1.90393 1.94142 1.85635 1.88885 1.94087 1.93031 1.90372 2.02059 1.89775 1.88292 1.88725 1.88098 1.89091 1.92107 1.89228 1.90425 1.90580 1.92343 1.91675 1.90197 1.90637 1.90340 1.91702 1.91642 1.91846 1.97300 1.87678 1.83577 1.97292 1.91048 1.88816 2.10847 2.08438 2.08716 0.48290 -1.70714 2.56649 3.01191 -0.21558 1.07070 -1.04518 -3.08861 -1.02964 3.13767 1.09423 -3.13997 1.02734 -1.01610 -0.79704 -2.92481 1.31119 1.32301 -0.80476 -2.85194 -2.86999 1.28543 -0.76175 1.19486 -3.00475 -0.91774 -0.87901 1.20456 -2.99161 -2.97350 -0.88993 1.19709 -3.00745 -0.91309 1.18388 -0.95921 1.13515 -3.05107 1.13889 -3.04994 -0.95297 -0.92596 1.21130 -2.96595 1.13969 -3.00624 -0.90030 -3.02550 -0.88824 1.21769 0.39078 -2.83565 2.52413 -0.70230 -1.71850 1.33825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000028 0.008313 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.651418e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 5 6 7 8 10 11 9 12 13 14 15 16 17 18 19 20 21 1.4874 1.3967 1.2357 1.5416 1.5398 1.5319 1.5307 1.5271 1.1036 1.103 1.5436 1.1015 1.1047 1.0995 1.1006 1.1006 1.1009 1.1008 1.1009 1.1035 1.1011 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A37 A38 A39 A40 8 4 4 4 5 5 6 3 3 3 8 8 10 3 3 3 9 9 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 1 4 4 20 1 1 2 1 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 8 8 8 9 9 9 9 5 6 7 6 7 7 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 20 21 20 21 21 2 5 5 121.5353 107.281 111.6095 109.5188 109.8363 109.4906 109.0729 111.2265 106.3615 108.2195 111.1917 110.6314 109.0646 115.7924 108.7314 107.8818 108.1506 107.7549 108.3172 110.0725 108.4203 109.1088 109.1884 110.2024 109.822 108.9728 109.2257 109.0542 109.837 109.8084 109.9206 113.0088 107.5381 105.171 113.0718 109.4916 108.1596 120.7926 119.4178 119.6012 -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 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 3 3 12 12 13 1 1 1 1 1 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 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 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 4 20 21 2 5 8 10 11 8 10 11 8 10 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 20 21 1 20 21 1 20 21 1 2 1 2 1 28.0002 -97.5007 147.3896 172.3377 -12.6701 61.3021 -59.9093 -176.9758 -59.0608 179.7278 62.6613 -179.9463 58.8423 -58.2243 -45.607 -167.5586 75.1765 75.8758 -46.0758 -163.3406 -164.3768 73.6716 -43.5933 68.4764 -172.1484 -52.5682 -50.3767 68.9985 -171.4213 -170.3784 -51.0032 68.577 -172.3246 -52.3292 67.817 -54.9507 65.0447 -174.8091 65.2641 -174.7406 -54.5943 -53.1934 69.268 -170.0599 65.1468 -172.3918 -51.7197 -173.5006 -51.0391 69.633 22.5044 -162.4431 144.7646 -40.1828 -98.3475 -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 = 0.0|-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 0 118.0697 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0.51942 -0.19172 0.26131 0.39019 -0.86345 -0.61287 -1.02050 -0.46693 -0.82062 -0.61654 0.39463 0.34176 -0.17911 0.20192 0.01842 0.33325 0.25429 -0.33328 -0.47274 0.01132 -0.34033 0.54124 0.52186 -0.03511 0.12510 0.78661 -0.31577 1.54504 -1.00616 -0.11947 -0.59850 0.33919 -0.99586 0.19045 -0.22280 0.49892 0.07275 0.88211 -0.37077 -1.58323 -0.39893 -0.43705 0.52064 0.69439 -0.23009 -0.91725 -0.94493 0.32812 0.30331 -1.21389 1.48970 0.69351 -1.71637 0.10899 1.33080 -1.15252 -1.54104 -0.21626 -0.07042 -0.21223 -0.03854 -0.16489 -0.10718 0.04422 -0.06758 0.01792 0.05744 0.10394 -0.03115 0.01496 -0.00364 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13229 0.85936 0.95215 0.85006 1.16356 1.03207 1.26742 0.32806 0.12178 0.43997 1.13259 0.85904 0.98732 0.85595 1.14683 1.22781 0.98645 0.25479 0.35642 0.32977 1.15945 0.83084 0.83085 0.75711 0.99709 1.00275 0.99993 0.18384 0.18043 0.17322 1.17430 0.81410 0.73852 0.62547 0.95300 0.75054 0.94722 0.14575 0.03258 0.18236 1.17429 0.81403 0.74330 0.63699 0.78311 0.90294 0.98040 0.04205 0.14843 0.24002 1.17428 0.81420 0.73959 0.71377 0.98935 0.99506 0.69788 0.19380 0.20792 0.02398 1.17430 0.81417 0.74211 0.70582 0.78964 0.95044 0.93429 0.07765 0.16933 0.16775 1.17428 0.81420 0.74452 0.62041 0.75783 0.89131 0.99157 0.04771 0.12030 0.18549 1.17444 0.81409 0.79967 0.19463 0.91112 0.81888 0.77821 0.09212 0.05372 0.13786 0.51096 0.19413 0.50871 0.19816 0.50551 0.18642 0.50589 0.17880 0.51091 0.19873 0.50754 0.21534 0.50868 0.21693 0.50821 0.21637 0.50910 0.21846 0.50818 0.22101 0.51482 0.22341 0.50771 0.19969 -9.3153 -0.9391 -0.1959 9.3646 -50.1688 -42.5701 -44.2061 -4.1337 -0.6678 -0.4245 -4.5205 3.0782 1.4422 -4.1337 -0.6678 -0.4245 -38.7253 -11.2160 -0.2177 -6.0119 -2.6895 -2.2331 -0.6476 1.5501 -1.2554 -0.5690 -773.2955 -354.4473 -189.9332 -14.9566 -1.3280 -10.7961 9.4327 -2.0969 -0.3829 -198.4452 -151.3406 -96.3452 -4.1043 -2.4428 0.3316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,7.4,8.1/rA:21OO1N4CCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290176 0.000000 2.948435 3.727131 0.000000 2.514021 4.121537 1.541639 0.000000 2.539948 2.407096 1.539754 2.481486 0.000000 3.484687 4.220910 1.531919 2.542229 2.513651 0.000000 4.375306 4.910219 1.530717 2.509312 2.507334 2.494470 0.000000 1.487429 3.644485 2.532496 1.527129 2.947955 3.006484 3.873843 0.000000 1.396699 1.235724 2.611864 2.891615 1.543594 3.238868 3.909805 2.517215 0.000000 2.834874 4.239904 2.133835 1.103645 2.656612 3.465070 2.685200 2.183728 3.104869 0.000000 3.461802 5.183448 2.157891 1.102976 3.439403 2.785919 2.708744 2.176163 3.947973 1.797167 0.000000 3.357847 2.601406 2.161838 3.432722 1.101529 2.627408 2.846811 3.859890 2.157637 3.705139 4.277508 0.000000 3.089603 2.818847 2.153106 2.818080 1.104727 3.440788 2.588569 3.505397 2.154790 2.540294 3.773358 1.788483 0.000000 2.969990 3.725015 2.170708 2.858407 2.677702 1.099540 3.451261 2.728877 2.853949 3.824905 3.261615 2.786637 3.741934 0.000000 4.303188 4.533794 2.150249 3.478479 2.806168 1.100584 2.635504 4.039010 3.748570 4.265879 3.733604 2.484287 3.682876 1.793254 0.000000 4.115721 5.208424 2.159168 2.715751 3.462518 1.100608 2.792671 3.260938 4.148865 3.718915 2.505284 3.686778 4.280434 1.804483 1.801149 0.000000 4.947534 5.018977 2.156602 3.460014 2.688237 2.761722 1.100930 4.676401 4.207742 3.649720 3.744516 2.590076 2.785200 3.707534 2.445238 3.233739 0.000000 4.549786 5.075702 2.159765 2.673122 2.776250 3.450199 1.100805 4.111764 4.112851 2.379963 2.951473 3.304365 2.411130 4.296764 3.679545 3.752727 1.801757 0.000000 4.992058 5.820229 2.157611 2.799525 3.460720 2.673710 1.100876 4.195977 4.743586 3.134754 2.543707 3.792855 3.644414 3.725834 2.868607 2.519830 1.801500 1.802635 0.000000 2.102240 4.101236 2.898604 2.206960 3.494525 2.779430 4.283524 1.103511 3.058790 3.118217 2.508476 4.202470 4.267108 2.280514 3.837660 2.862762 5.007719 4.750986 4.439269 0.000000 2.069328 4.330597 3.478046 2.160257 3.865772 4.052902 4.660625 1.101108 3.310347 2.464345 2.570999 4.851093 4.226355 3.795243 5.105683 4.163662 5.559339 4.717901 4.908862 1.785378 0.000000 2.4661110 1.3508464 1.0949928 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= 114 114 114 114 114 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 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= 3081 NPrTT= 15450 LenC2= 3022 LenP2D= 11098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.20D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -439.992461998761 -440.025470188858 -0.033008190097 -440.080409132780 -0.054938943922 -439.681651068516 0.398758064263 -440.177214814650 -0.495563746134 -440.199660720407 -0.022445905757 -440.201781814830 -0.002121094423 -440.201935664423 -0.000153849594 -440.201946601942 -0.000010937518 -440.202000453924 -0.000053851983 -440.201998885971 0.000001567953 -440.202000672087 -0.000001786116 -440.202000697120 -0.000000025032 -440.202000706762 -0.000000009642 -440.202000707216 -0.000000000454 -440.202000707243 -0.000000000028 -440.202000707238 0.000000000005 -440.202000707 17 4.386367703723e+02 -2.029290922770e+03 6.427755877504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22529868. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66491953e+00 -3.69479140e-01 -7.70773335e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.020014858 -0.019635148 -0.002044048 0.011625541 0.010055265 0.000562391 -0.015520984 0.005384076 -0.001552564 0.000272895 -0.000823591 -0.001997199 -0.012848575 0.009998930 0.000631471 0.003360518 -0.001171225 -0.003346850 0.003852914 -0.000786998 0.001120979 -0.009948396 -0.019633110 0.003872147 0.007623073 0.013037418 0.003993929 -0.001035003 0.000649278 -0.004841676 -0.002584039 -0.003587122 0.000916955 0.002778850 0.004510172 -0.000766346 -0.000669300 0.002993062 -0.005247739 0.002985566 -0.001170693 0.003890556 -0.001122555 0.003186418 0.001651564 -0.002775531 -0.002332389 0.002599707 -0.001983522 0.004087897 0.000220200 -0.000947598 0.000258422 -0.004299717 -0.004504027 -0.000943061 0.000551965 -0.000929763 -0.001282658 0.006799397 0.002355080 -0.002794944 -0.002715122 0.020014858 0.006491654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.207444382235 -440.207472354034 -0.000027971799 -440.207472035060 0.000000318974 -440.207472767093 -0.000000732032 -440.207472808937 -0.000000041844 -440.207472819452 -0.000000010515 -440.207472821621 -0.000000002169 -440.207472821641 -0.000000000021 -440.207472821645 -0.000000000004 -440.207472822 9 4.381494864139e+02 -2.014274020517e+03 6.357019229229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22528477. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.971660 -18.921624 -14.324411 -10.200510 -10.149661 -10.148562 -10.141065 -10.132630 -10.132241 -1.174661 -1.123570 -1.103610 -0.907067 -0.883999 -0.869186 -0.810709 -0.769500 -0.687802 -0.677496 -0.669510 -0.639419 -0.629307 -0.604403 -0.583261 -0.565995 -0.561554 -0.556353 -0.547954 -0.546699 -0.539915 -0.520765 -0.505659 -0.459278 -0.415649 -0.388128 -0.215998 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1.362175 2.203400 1.566044 2.329307 2.383652 2.447315 2.233875 1.963986 2.073515 1.733287 1.968950 1.629513 1.813802 1.355437 1.655069 1.242720 1.111919 1.194929 1.333245 1.313045 1.372646 1.636326 1.851253 1.477436 1.550779 1.537679 1.342588 1.496748 1.255445 1.670469 1.640310 1.605827 1.806929 1.572751 1.847541 1.949362 1.838366 1.925242 1.258709 1.577415 1.501433 1.582182 1.975096 1.540255 1.848715 3.118461 2.488810 2.334894 2.420903 2.225738 2.664968 2.647717 2.574341 2.843367 2.764643 2.976903 2.846790 2.791048 3.031769 2.924659 2.947913 2.704314 2.689347 2.615438 2.729282 2.632700 2.620449 2.616642 2.777249 2.602238 2.708265 2.855061 2.852635 4.389576 4.922185 5.305571 57.402718 57.396281 57.394649 57.397113 57.391474 57.386794 80.070247 105.850308 105.840736 4.381494864139D+02 PT695.900S 2017-07-21T14:35:16.000+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 O N C C C C C C H H H H H H H H H H H H -0.146737 -0.136971 -0.115496 -0.363826 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13243 0.85923 0.95964 0.87692 1.13333 1.01029 1.26454 0.33534 0.15539 0.44699 1.13261 0.85902 0.98904 0.86073 1.14453 1.21333 0.99457 0.25352 0.35380 0.33734 1.15949 0.83083 0.83153 0.76685 0.99117 0.99512 0.99601 0.18191 0.18490 0.17180 1.17435 0.81412 0.73803 0.63874 0.94655 0.74321 0.93772 0.14989 0.03805 0.17461 1.17436 0.81405 0.74106 0.65903 0.76416 0.89172 0.97774 0.04350 0.14926 0.23982 1.17429 0.81423 0.73799 0.72053 0.98673 0.99111 0.69583 0.19996 0.21613 0.02475 1.17431 0.81421 0.74042 0.71220 0.79027 0.94759 0.93049 0.08240 0.17651 0.17176 1.17437 0.81419 0.74568 0.64225 0.74022 0.87785 0.98399 0.04834 0.12130 0.18463 1.17455 0.81409 0.80004 0.23313 0.89567 0.80475 0.76101 0.08804 0.04877 0.14640 0.50794 0.19974 0.50561 0.20504 0.50265 0.18680 0.50249 0.18469 0.50765 0.20099 0.50526 0.21629 0.50607 0.21773 0.50511 0.21614 0.50612 0.21998 0.50508 0.22000 0.51035 0.22663 0.50442 0.20405 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 O N C C C C C C H H H H H H H H H H H H -0.174100 -0.138484 -0.109611 -0.355285 -0.454695 -0.561558 -0.540151 -0.332826 0.233544 0.292319 0.289344 0.310546 0.312826 0.291363 0.278452 0.276204 0.278743 0.273904 0.274921 0.263016 0.291527 1.00000 -3.68250805e+00 -3.32342395e-01 -3.71288060e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3600 -0.8447 -0.0944 9.3985 -50.1626 -42.0869 -44.2150 -3.9897 -0.2140 -0.2291 -4.6744 3.4012 1.2732 -3.9897 -0.2140 -0.2291 -41.7010 -11.1934 0.7219 -6.4155 -1.5504 -1.3927 -1.4637 1.5778 -0.8150 0.5862 -795.6459 -363.8826 -192.2168 -15.3480 5.4021 -9.4280 13.8833 0.4175 4.1348 -204.9857 -155.0329 -98.5407 -0.8088 -0.5155 1.0494 0 -440.2074728 4.771E-9 6.235E-5 -3.475319,2.5287398,0.9465792,-2.9662298,-0.1591237,-0.1703133 C01 [X(C6H12N1O2)] -3.5046513 -0.3227834 -0.0474307 @ -0.000108258 -0.000060325 0.000101626 -0.000106344 -0.000048858 0.000000579 -0.000110919 -0.000020656 0.000048240 -0.000055062 0.000037932 -0.000079902 -0.000137134 0.000148457 -0.000087953 0.000039340 0.000011777 -0.000028623 0.000063854 -0.000025641 0.000014418 0.000200616 0.000005105 0.000028573 0.000265156 -0.000012912 -0.000003320 -0.000003679 -0.000005729 0.000021640 0.000008379 -0.000014426 0.000044515 0.000011805 -0.000016834 0.000019807 -0.000019020 -0.000041216 -0.000002327 0.000002423 0.000002377 -0.000009203 -0.000007188 0.000002702 -0.000002327 -0.000000830 -0.000005801 -0.000002365 -0.000012319 -0.000005224 0.000002297 -0.000006715 -0.000006775 0.000005748 -0.000004479 -0.000002873 0.000004419 -0.000014268 0.000026771 -0.000016436 -0.000005358 0.000032149 -0.000059406 118.0697 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,7.4,8.1/rA:21OO1N4CCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000145673 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 1 1 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,7.4,8.1/rA:21OO1N4CCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14216.inp" -scrdir="/scratch/" chk=000145673-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 000145673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 2 0 0 0 0 0 0 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| 0.000395 0.000096 0.016415 0.003456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.173516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.2151645364 114 264 114 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 118.0697 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,7.4,8.1/rA:21OO1N4CCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290175 0.000000 2.948435 3.727131 0.000000 2.514021 4.121537 1.541638 0.000000 2.539948 2.407096 1.539754 2.481486 0.000000 3.484687 4.220910 1.531918 2.542229 2.513650 0.000000 4.375306 4.910219 1.530717 2.509312 2.507334 2.494470 0.000000 1.487429 3.644484 2.532496 1.527129 2.947955 3.006484 3.873843 0.000000 1.396699 1.235724 2.611864 2.891615 1.543595 3.238868 3.909806 2.517215 0.000000 2.834874 4.239904 2.133835 1.103645 2.656612 3.465069 2.685201 2.183727 3.104869 0.000000 3.461802 5.183448 2.157891 1.102976 3.439403 2.785919 2.708745 2.176163 3.947973 1.797167 0.000000 3.357847 2.601406 2.161838 3.432722 1.101529 2.627408 2.846811 3.859890 2.157638 3.705140 4.277509 0.000000 3.089603 2.818847 2.153107 2.818080 1.104728 3.440787 2.588569 3.505397 2.154791 2.540294 3.773358 1.788484 0.000000 2.969990 3.725015 2.170708 2.858406 2.677702 1.099541 3.451261 2.728877 2.853949 3.824905 3.261615 2.786637 3.741934 0.000000 4.303187 4.533794 2.150248 3.478478 2.806168 1.100584 2.635503 4.039010 3.748570 4.265879 3.733605 2.484287 3.682875 1.793255 0.000000 4.115722 5.208424 2.159168 2.715751 3.462518 1.100609 2.792671 3.260938 4.148866 3.718916 2.505285 3.686778 4.280434 1.804483 1.801149 0.000000 4.947534 5.018976 2.156602 3.460013 2.688237 2.761721 1.100929 4.676401 4.207742 3.649720 3.744516 2.590076 2.785200 3.707534 2.445238 3.233739 0.000000 4.549786 5.075702 2.159765 2.673123 2.776249 3.450198 1.100805 4.111764 4.112851 2.379964 2.951474 3.304364 2.411130 4.296764 3.679544 3.752727 1.801756 0.000000 4.992059 5.820229 2.157611 2.799525 3.460720 2.673710 1.100876 4.195977 4.743587 3.134754 2.543707 3.792856 3.644415 3.725835 2.868607 2.519830 1.801500 1.802636 0.000000 2.102241 4.101236 2.898604 2.206960 3.494525 2.779431 4.283524 1.103512 3.058790 3.118217 2.508476 4.202471 4.267108 2.280514 3.837660 2.862763 5.007719 4.750986 4.439269 0.000000 2.069328 4.330597 3.478047 2.160258 3.865773 4.052903 4.660626 1.101108 3.310347 2.464345 2.570999 4.851093 4.226355 3.795243 5.105683 4.163663 5.559339 4.717902 4.908863 1.785378 0.000000 C6H12NO2(1+) 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 0 118.0697 AuxInfo=1/0/N:6,7,4,8,5,9,3,2,1/E:(1,2)/CRV:6.3,7.4,8.1/rA:21OO1N4CCCCCC3HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4661117 1.3508465 1.0949928 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= 3081 NPrTT= 15450 LenC2= 3022 LenP2D= 11098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.20D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -439.998149690079 -440.025221110824 -0.027071420746 -440.074228204961 -0.049007094136 -439.641735068059 0.432493136902 -440.181218558133 -0.539483490074 -440.203967962476 -0.022749404343 -440.207151524950 -0.003183562474 -440.207393450204 -0.000241925254 -440.207406833819 -0.000013383615 -440.207468157331 -0.000061323512 -440.207464693049 0.000003464281 -440.207468481346 -0.000003788297 -440.207468587129 -0.000000105783 -440.207468607391 -0.000000020262 -440.207468608385 -0.000000000995 -440.207468608434 -0.000000000048 -440.207468608441 -0.000000000007 -440.207468608 17 4.381494816754e+02 -2.014274074102e+03 6.357019592813e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22528669. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22529124. 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= 6555 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= 4.19D-15 1.52D-09 XBig12= 8.75D+01 4.52D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 3.30D+01 1.74D+00. 63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 9.96D-02 4.04D-02. 63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 4.46D-05 1.04D-03. 29 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 3.76D-09 6.96D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 1.14D-13 3.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 284 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.319 5.081 77.518 -1.098 -0.176 59.145 129.532 21.488 140.047 -2.913 -1.732 93.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT570.300S 2017-07-21T14:37:47.000+02:00 -18.97166 -18.92163 -14.32441 -10.20051 -10.14966 -10.14857 -10.14106 -10.13263 -10.13224 -1.17466 -1.12357 -1.10361 -0.90707 -0.88400 -0.86919 -0.81071 -0.76950 -0.68780 -0.67749 -0.66951 -0.63942 -0.62931 -0.60440 -0.58326 -0.56600 -0.56155 -0.55635 -0.54795 -0.54670 -0.53992 -0.52077 -0.50566 -0.45928 -0.41565 -0.38813 -0.21600 -0.17332 -0.13335 -0.11990 -0.11205 -0.10452 -0.09843 -0.08162 -0.06663 -0.06009 -0.05315 -0.04598 -0.03514 -0.01886 -0.00950 -0.00244 0.01197 0.01807 0.03172 0.04405 0.06743 0.07762 0.08774 0.10492 0.10987 0.11971 0.12969 0.14868 0.14937 0.15966 0.16199 0.18638 0.18900 0.22088 0.22664 0.25390 0.26114 0.28871 0.31461 0.36163 0.45332 0.47235 0.48717 0.52231 0.58287 0.60903 0.62604 0.68498 0.69672 0.72406 0.74571 0.75729 0.77433 0.79064 0.80347 0.86572 0.87217 0.89723 0.92629 0.94666 0.96540 0.97330 1.00011 1.04364 1.07408 1.10601 1.19144 1.32268 1.47557 1.58460 22.20685 22.29178 22.34952 22.37820 22.39269 22.42015 31.24379 41.31969 41.38931 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 O N C C C C C C H H H H H H H H H H H H -0.174088 -0.138482 -0.109567 -0.355349 -0.454766 -0.561558 -0.540171 -0.332854 0.233556 0.292358 0.289362 0.310568 0.312848 0.291360 0.278451 0.276204 0.278747 0.273912 0.274930 0.263024 0.291517 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.174088 -0.138482 -0.109567 0.226371 0.168650 0.284457 0.287417 0.221687 0.233556 1.00000 3.48481211e+00 4.84681977e-01 -1.01719754e-01 7.93194148e+01 5.08050026e+00 7.75175073e+01 -1.09761590e+00 -1.75846110e-01 5.91449068e+01 -26.6676 0.0007 0.0009 0.0010 3.1091 13.9204 82.0223 101.8753 193.4022 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 81.9720 101.8636 193.3249 245.1208 276.6683 289.6177 323.1077 353.8482 413.9641 439.0083 472.3601 491.0419 532.2635 619.3621 715.6300 745.6037 860.5553 881.3985 898.3805 944.1950 973.3192 994.4810 1056.3619 1065.2771 1097.0145 1131.1575 1140.0222 1185.2228 1203.3092 1227.5287 1272.7187 1301.2971 1334.1777 1369.8646 1376.9290 1424.9995 1433.8684 1444.8710 1456.0316 1462.6076 1474.6145 1478.5174 1481.3285 1495.5722 1686.4921 3023.4836 3028.0943 3033.3052 3036.9950 3042.6654 3107.9161 3116.3034 3118.6289 3142.8775 3144.7857 3146.8364 3151.2049 3.5573 4.8743 1.1415 1.1542 2.3226 1.6148 2.9077 3.7140 2.1926 3.3581 3.5856 3.8125 3.6295 3.7528 2.6607 4.5447 2.8801 2.5864 3.3995 3.0299 1.8493 2.0850 2.9773 1.5594 1.4330 2.1972 2.0720 1.4885 1.6328 1.2648 1.3641 1.4077 1.3362 1.2829 1.3193 1.1478 1.0784 1.1121 1.0926 1.0481 1.0761 1.0648 1.0505 1.0644 12.0419 1.0322 1.0338 1.0610 1.0605 1.0632 1.1046 1.1048 1.1067 1.1058 1.1059 1.1055 1.1062 0.0141 0.0298 0.0251 0.0409 0.1047 0.0798 0.1789 0.2740 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