Gaussian 09 GINC-KIMIK2020 CBGUSER 000247489 EM64L-G09RevD.01 26-Jan-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 176.13049999999993 0 1 AuxInfo=1/0/N:13,11,14,9,8,7,6,10,5,4,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s3;s6;s1s2s10;s7;s10;s8;s9;s2;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14195.inp" -scrdir="/scratch/" chk=000247489.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 000247489 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 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 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 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 11 11 11 13 13 13 14 14 14 12 4 12 17 5 10 5 8 9 7 8 11 9 13 15 16 12 14 18 19 20 21 22 23 24 25 26 1.2147 1.411 1.4202 1.0219 1.4105 1.3033 1.4201 1.4116 1.4144 1.4279 1.3909 1.4934 1.388 1.4947 1.0881 1.0931 1.509 1.4895 1.1005 1.098 1.1006 1.0986 1.0995 1.0995 1.102 1.102 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 4 4 12 5 2 2 5 3 3 4 7 7 8 6 6 9 4 4 6 5 5 7 3 3 12 6 6 6 18 18 19 1 1 2 7 7 7 21 21 22 10 10 10 24 24 25 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 17 17 10 5 8 8 4 9 9 8 11 11 9 13 13 6 15 15 7 16 16 12 14 14 18 19 20 19 20 20 2 10 10 21 22 23 22 23 23 24 25 26 25 26 26 122.0721 119.4143 118.5137 119.3379 118.1653 121.6368 120.1979 121.9834 118.9228 119.0938 120.2024 120.2203 119.5773 119.8255 120.3749 119.7996 119.9643 119.7393 120.2964 120.7161 118.1383 121.1456 123.8881 121.0072 115.1046 111.2656 112.9704 111.2435 106.9764 107.0863 106.9818 118.3901 127.0568 114.5532 112.5317 111.3826 111.3814 106.8703 106.8722 107.5089 111.0422 111.0422 112.1209 106.7213 107.8432 107.8395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 12 12 17 17 4 4 17 17 10 10 5 5 2 2 8 8 2 2 5 5 3 3 4 4 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 13 13 6 6 6 9 9 9 3 3 14 14 3 3 3 12 12 12 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 4 4 4 4 12 12 12 12 5 5 10 10 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 5 8 5 8 1 10 1 10 4 9 12 14 3 9 3 9 6 15 6 15 7 16 7 16 9 13 9 13 4 15 4 15 18 19 20 18 19 20 5 16 5 16 21 22 23 21 22 23 1 2 1 2 24 25 26 24 25 26 -0.0055 179.9988 -179.9994 0.0049 -179.9921 -0.0052 0.0018 179.9887 0.0042 -179.9944 -0.0165 -179.9648 0.0068 -179.9946 -179.9974 0.0012 179.998 0.0014 0.0023 -179.9942 179.9973 -0.004 -0.0014 179.9973 0.0055 -179.9896 179.9908 -0.0043 -0.0056 179.9909 -179.991 0.0055 59.422 179.7706 -59.8897 -120.5925 -0.244 120.0957 -0.0019 179.9994 179.9932 -0.0055 179.9773 -60.0325 59.9856 -0.0178 119.9724 -120.0095 -179.9974 0.017 -0.0463 179.9681 -120.8017 120.6238 -0.0866 59.2457 -59.3288 179.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5450 LenP2D= 18713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.27D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00837 0.00853 0.00905 0.00976 0.01203 0.01223 0.01487 0.01498 0.01535 0.01694 0.01770 0.01810 0.01931 0.02075 0.02079 0.02090 0.02136 0.07153 0.07180 0.07195 0.07245 0.07382 0.07485 0.15012 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16046 0.16276 0.20472 0.23170 0.23839 0.24096 0.25000 0.25000 0.25000 0.25002 0.25210 0.26492 0.29752 0.33014 0.33322 0.33463 0.33499 0.33534 0.33623 0.33641 0.33648 0.33740 0.33767 0.33866 0.33957 0.34503 0.35095 0.38143 0.40189 0.40984 0.41633 0.42612 0.43288 0.43945 0.44951 0.46192 0.48388 0.62957 0.83332 RFO step: Lambda=-1.45131802D-06. 1 2 3 0.00089769 0.00000117 0.00000000 0.00000111 0.00000068 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A41 A42 A43 A44 A45 A46 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 D57 D58 2.39859 2.64452 2.66150 1.93818 2.65846 2.51242 2.70365 2.67528 2.68148 2.72005 2.66363 2.86618 2.65766 2.86821 2.07373 2.06897 2.83208 2.84225 2.09184 2.08408 2.09191 2.08359 2.09228 2.09227 2.08965 2.08968 2.07904 2.17013 2.09370 2.01936 2.08237 2.04251 2.14384 2.09683 2.12703 2.08718 2.06897 2.09016 2.10032 2.09271 2.07601 2.10475 2.10242 2.10656 2.08986 2.08677 2.12784 2.04403 2.11132 2.15607 2.09673 2.03039 1.94444 1.94670 1.94427 1.88263 1.85944 1.88253 2.12007 2.17485 1.98826 1.93788 1.94922 1.94922 1.88092 1.88096 1.86190 1.93040 1.93041 1.91640 1.84634 1.91973 1.91960 -0.00018 3.14137 3.14146 -0.00017 3.14074 0.00049 -0.00090 -3.14116 0.00010 3.14159 0.00025 -3.14130 -0.00014 3.14155 3.14149 0.00000 -3.14155 0.00000 0.00000 3.14156 -3.14150 0.00008 -0.00001 3.14157 -0.00002 -3.14157 3.14138 -0.00017 0.00001 -3.14155 -3.14140 0.00024 1.03456 3.13939 -1.03920 -2.10723 -0.00240 2.10220 0.00002 -3.14156 3.14158 -0.00001 3.14088 -1.04245 1.04097 -0.00068 2.09918 -2.10059 -3.14074 -0.00053 0.00082 3.14103 -2.12265 2.12088 -0.00080 1.01898 -1.02068 3.14082 0.00015 0.00033 0.00022 -0.00013 -0.00003 0.00009 0.00004 -0.00008 -0.00003 -0.00002 -0.00005 -0.00009 -0.00005 -0.00006 -0.00008 -0.00001 -0.00031 -0.00023 -0.00005 -0.00004 -0.00005 -0.00003 -0.00006 -0.00006 -0.00002 -0.00003 0.00003 -0.00017 0.00009 0.00007 -0.00001 -0.00010 0.00004 0.00006 0.00012 -0.00010 -0.00003 0.00000 0.00006 -0.00006 0.00006 0.00004 -0.00010 -0.00004 0.00001 0.00004 -0.00005 0.00003 0.00002 -0.00001 -0.00019 0.00020 0.00001 0.00011 0.00002 -0.00008 0.00000 -0.00008 -0.00014 -0.00003 0.00017 0.00012 0.00001 0.00001 -0.00008 -0.00008 0.00001 0.00005 0.00004 0.00010 -0.00001 -0.00010 -0.00009 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00035 0.00000 -0.00042 -0.00001 -0.00003 0.00021 0.00012 -0.00009 0.00000 -0.00016 -0.00003 0.00001 -0.00007 -0.00001 -0.00005 -0.00001 -0.00049 0.00000 -0.00005 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00002 -0.00002 -0.00009 -0.00004 0.00019 -0.00014 -0.00003 -0.00013 0.00014 -0.00002 0.00002 0.00006 -0.00008 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00005 -0.00001 -0.00004 -0.00018 -0.00015 0.00034 -0.00007 -0.00003 -0.00007 0.00007 0.00004 0.00007 -0.00022 -0.00013 0.00035 -0.00003 -0.00007 -0.00007 0.00008 0.00007 0.00003 -0.00006 -0.00006 -0.00016 -0.00006 0.00018 0.00018 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00003 -0.00006 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00006 0.00002 0.00004 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00006 -0.00003 0.00005 -0.00004 -0.00007 0.00008 0.00000 -0.00007 0.00009 0.00001 0.00010 0.00075 0.00071 -0.00029 -0.00010 0.00007 0.00010 -0.00014 -0.00007 0.00005 -0.00007 -0.00024 -0.00004 -0.00014 -0.00017 -0.00003 -0.00081 -0.00067 -0.00010 -0.00006 -0.00011 -0.00005 -0.00014 -0.00014 -0.00006 -0.00007 0.00015 -0.00060 0.00032 0.00028 -0.00017 -0.00029 0.00004 0.00025 0.00050 -0.00046 -0.00005 -0.00003 0.00025 -0.00023 0.00023 0.00016 -0.00040 -0.00020 -0.00001 0.00021 -0.00022 0.00014 0.00008 -0.00002 -0.00073 0.00075 0.00013 0.00065 0.00016 -0.00056 0.00010 -0.00054 -0.00046 -0.00011 0.00057 0.00063 0.00014 0.00015 -0.00061 -0.00061 0.00022 0.00041 0.00035 0.00054 0.00015 -0.00075 -0.00073 0.00076 0.00079 0.00052 0.00055 0.00316 -0.00190 0.00339 -0.00167 -0.00036 0.00004 -0.00098 -0.00071 0.00050 0.00010 0.00047 0.00008 -0.00016 -0.00006 -0.00013 -0.00003 -0.00037 -0.00031 0.00002 0.00008 0.00001 -0.00007 0.00008 0.00000 0.00008 -0.00001 0.00002 -0.00008 0.00053 0.00035 0.00021 0.00060 0.00041 0.00028 -0.00006 -0.00012 0.00002 -0.00004 0.00004 -0.00020 0.00028 -0.00004 -0.00029 0.00019 -0.00320 0.00204 -0.00346 0.00178 0.00026 -0.00039 -0.00006 0.00051 -0.00014 0.00019 0.00046 0.00074 0.00029 -0.00029 -0.00013 0.00028 0.00022 -0.00023 -0.00006 -0.00011 -0.00011 -0.00023 -0.00011 -0.00015 -0.00022 -0.00003 -0.00130 -0.00067 -0.00015 -0.00013 -0.00016 -0.00011 -0.00019 -0.00019 -0.00007 -0.00008 0.00006 -0.00064 0.00050 0.00014 -0.00020 -0.00042 0.00018 0.00024 0.00053 -0.00040 -0.00013 0.00000 0.00025 -0.00025 0.00023 0.00018 -0.00041 -0.00017 0.00002 0.00015 -0.00017 0.00013 0.00004 -0.00020 -0.00088 0.00108 0.00005 0.00062 0.00009 -0.00049 0.00014 -0.00047 -0.00068 -0.00025 0.00092 0.00060 0.00007 0.00008 -0.00053 -0.00053 0.00025 0.00035 0.00029 0.00037 0.00008 -0.00057 -0.00055 0.00075 0.00078 0.00051 0.00054 0.00310 -0.00187 0.00333 -0.00165 -0.00035 0.00004 -0.00097 -0.00069 0.00049 0.00010 0.00046 0.00007 -0.00015 -0.00006 -0.00012 -0.00003 -0.00036 -0.00030 0.00002 0.00007 0.00001 -0.00007 0.00008 0.00000 0.00008 -0.00001 0.00001 -0.00008 0.00055 0.00038 0.00027 0.00061 0.00045 0.00034 -0.00006 -0.00012 0.00002 -0.00004 0.00003 -0.00018 0.00024 -0.00005 -0.00026 0.00016 -0.00315 0.00201 -0.00341 0.00175 0.00018 -0.00031 -0.00006 0.00044 -0.00005 0.00020 2.39904 2.64526 2.66179 1.93789 2.65833 2.51270 2.70387 2.67505 2.68141 2.71994 2.66352 2.86595 2.65755 2.86805 2.07351 2.06894 2.83078 2.84158 2.09169 2.08396 2.09175 2.08348 2.09209 2.09207 2.08958 2.08959 2.07910 2.16949 2.09421 2.01949 2.08218 2.04210 2.14402 2.09707 2.12756 2.08678 2.06885 2.09015 2.10057 2.09246 2.07625 2.10493 2.10201 2.10638 2.08988 2.08692 2.12767 2.04415 2.11136 2.15587 2.09584 2.03147 1.94449 1.94732 1.94436 1.88214 1.85958 1.88206 2.11939 2.17460 1.98919 1.93848 1.94930 1.94931 1.88039 1.88042 1.86215 1.93075 1.93070 1.91678 1.84643 1.91916 1.91905 0.00056 -3.14104 -3.14121 0.00037 -3.13934 -0.00139 0.00243 3.14038 -0.00025 -3.14156 -0.00071 3.14119 0.00035 -3.14153 -3.14124 0.00007 3.14148 -0.00006 -0.00012 3.14153 3.14132 -0.00022 0.00001 -3.14154 -0.00001 3.14154 3.14146 -0.00018 0.00008 -3.14156 -3.14138 0.00016 1.03510 3.13977 -1.03893 -2.10661 -0.00195 2.10254 -0.00004 3.14150 -3.14159 -0.00005 3.14091 -1.04262 1.04121 -0.00073 2.09892 -2.10043 3.13930 0.00148 -0.00259 -3.14041 -2.12246 2.12057 -0.00086 1.01942 -1.02073 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000075 0.003791 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.702515e-06 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 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 10 11 11 11 13 13 13 14 14 14 12 4 12 17 5 10 5 8 9 7 8 11 9 13 15 16 12 14 18 19 20 21 22 23 24 25 26 1.2693 1.3994 1.4084 1.0256 1.4068 1.3295 1.4307 1.4157 1.419 1.4394 1.4095 1.5167 1.4064 1.5178 1.0974 1.0949 1.4987 1.5041 1.107 1.1028 1.107 1.1026 1.1072 1.1072 1.1058 1.1058 1.1002 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A41 A42 A43 A44 A45 A46 4 4 12 5 2 2 5 3 3 4 7 7 8 6 6 9 4 4 6 5 5 7 3 3 12 6 6 6 18 18 19 1 1 2 7 7 7 21 21 22 10 10 10 24 24 25 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 17 17 10 5 8 8 4 9 9 8 11 11 9 13 13 6 15 15 7 16 16 12 14 14 18 19 20 19 20 20 2 10 10 21 22 23 22 23 23 24 25 26 25 26 26 124.339 119.9603 115.7007 119.3111 117.0274 122.8328 120.1398 121.8697 119.5868 118.5435 119.7572 120.3395 119.9033 118.9467 120.5933 120.46 120.6967 119.74 119.5632 121.9162 117.1141 120.9697 123.5335 120.1336 116.3329 111.4081 111.5378 111.3987 107.8665 106.5381 107.8612 121.4711 124.6097 113.9191 111.0321 111.6822 111.6823 107.7687 107.7709 106.6791 110.6038 110.6044 109.8019 105.7876 109.9924 109.9848 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 12 12 17 17 4 4 17 17 10 10 5 5 2 2 8 8 2 2 5 5 3 3 4 4 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 13 13 6 6 6 9 9 9 3 3 14 14 3 3 3 12 12 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 4 4 4 12 12 12 12 5 5 10 10 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 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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 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,9,8,7,6,10,5,4,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s3;s6;s1s2s10;s7;s10;s8;s9;s2;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265589 0.000000 3.607593 2.833599 0.000000 3.559911 1.411042 2.475468 0.000000 4.049599 2.428831 1.410502 1.420057 0.000000 5.963856 3.727276 4.230929 2.426620 2.820681 0.000000 6.275493 4.224755 3.710152 2.814229 2.435661 1.427857 0.000000 4.729953 2.464427 3.757340 1.411644 2.454770 1.390854 2.443631 0.000000 5.463854 3.720732 2.433029 2.443406 1.414373 2.436529 1.387989 2.817867 0.000000 2.441661 2.464761 1.303285 2.802060 2.342955 5.015065 4.777255 4.212256 3.620238 0.000000 7.222997 4.957433 5.724315 3.792842 4.314109 1.493429 2.532922 2.493060 3.802529 6.481314 0.000000 1.214700 1.420185 2.483695 2.477113 2.835845 4.903691 5.100133 3.771993 4.250218 1.508999 6.242692 0.000000 7.746665 5.719358 4.926317 4.308888 3.802093 2.535958 1.494659 3.810686 2.494496 6.100855 2.935321 6.558285 0.000000 2.897877 3.798859 2.432520 4.290153 3.729357 6.478590 6.125348 5.701071 4.865087 1.489486 7.954717 2.530389 7.356803 0.000000 4.869197 2.703722 4.638999 2.168050 3.438561 2.155277 3.433548 1.088058 3.905923 4.874926 2.700917 4.120347 4.689192 6.335423 0.000000 6.066206 4.583836 2.626027 3.424530 2.157208 3.438272 2.165828 3.910767 1.093096 3.925299 4.695970 4.862724 2.720277 4.927544 4.998793 0.000000 2.491431 1.021936 3.855526 2.109924 3.355843 4.052727 4.826860 2.671631 4.546060 3.403217 5.060900 2.108774 6.304466 4.627863 2.480056 5.483326 0.000000 7.880008 5.636592 6.205653 4.442628 4.823267 2.152599 2.846989 3.229469 4.155382 7.032112 1.100522 6.879056 2.891553 8.480490 3.472083 4.934012 5.773883 0.000000 7.187426 4.958134 6.241414 4.025448 4.849844 2.171575 3.465765 2.616005 4.607079 6.819156 1.097979 6.336711 4.026868 8.308622 2.356349 5.584950 4.836257 1.767012 0.000000 7.876247 5.632962 6.205185 4.440166 4.822776 2.152347 2.849791 3.226376 4.157075 7.030499 1.100551 6.875937 2.897676 8.478885 3.467255 4.936742 5.769257 1.770333 1.767096 0.000000 8.072092 6.216595 4.903603 4.838010 4.025204 3.464691 2.167765 4.610511 2.612305 6.167061 4.026425 6.859867 1.098553 7.275254 5.575992 2.369691 6.921026 3.949174 5.112808 3.954969 0.000000 8.283227 6.208864 5.605611 4.819527 4.450325 2.856074 2.154338 4.167392 3.227195 6.741685 2.902380 7.118879 1.099480 8.016780 4.931305 3.484807 6.716917 2.446907 3.957792 3.027398 1.765423 0.000000 8.283153 6.208681 5.605821 4.819387 4.450406 2.855741 2.154321 4.167064 3.227394 6.741852 2.901673 7.118823 1.099477 8.016853 4.930832 3.485198 6.716639 3.019066 3.958928 2.452231 1.765442 1.773438 0.000000 2.877499 4.127131 3.165150 4.780969 4.368399 7.025940 6.756424 6.170559 5.540371 2.147479 8.476157 2.804511 8.012828 1.101992 6.719162 5.642816 4.844797 8.932642 8.767160 9.104097 7.961998 8.567034 8.748059 0.000000 2.879068 4.127244 3.164182 4.780460 4.367418 7.025002 6.755152 6.169968 5.539035 2.147480 8.475188 2.805137 8.011309 1.101993 6.718808 5.641243 4.845179 9.104696 8.767247 8.928965 7.960225 8.746719 8.565451 1.768495 0.000000 3.985638 4.620365 2.577350 4.845573 3.985821 6.806173 6.225469 6.224245 4.874495 2.160180 8.299535 3.488477 7.302284 1.101162 6.982195 4.689946 5.528804 8.763230 8.778151 8.762690 7.056960 7.987918 7.988292 1.780615 1.780574 0.000000 1.6629036 0.4193187 0.3369931 -9.95550 -9.94319 -9.92634 -9.91700 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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|V|V|V|V|V|V|V|V|V|V -18.74195 -14.05252 -14.01028 -10.00848 -9.96499 -9.95550 -9.94319 -9.92634 -9.91700 -9.91492 -9.90747 -9.90066 -9.89525 -9.88620 -0.98483 -0.89842 -0.85249 -0.79501 -0.72362 -0.70974 -0.67683 -0.64262 -0.62004 -0.60552 -0.56082 -0.55523 -0.50426 -0.49006 -0.45849 -0.43652 -0.41774 -0.40814 -0.39984 -0.39704 -0.37560 -0.36655 -0.36603 -0.36457 -0.35221 -0.34952 -0.34383 -0.33656 -0.31930 -0.31762 -0.30229 -0.27071 -0.24553 -0.22391 -0.19767 -0.19641 -0.08959 -0.03912 -0.03314 0.04015 0.05205 0.07661 0.08830 0.10791 0.11514 0.11546 0.12121 0.13784 0.13869 0.14526 0.15271 0.16009 0.16370 0.17335 0.18095 0.19053 0.19390 0.19401 0.21172 0.22459 0.22820 0.22879 0.24968 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4.495829 4.885755 2.179686 2.884028 3.273132 4.206051 7.105063 1.106991 6.937332 2.937131 8.563894 3.505732 4.990876 5.843199 1.774372 1.786226 0.000000 8.164278 6.230277 4.929360 4.868323 4.050892 3.485135 2.172691 4.636620 2.632817 6.217948 4.069483 6.895666 1.102587 7.323347 5.609021 2.394205 6.954589 3.997488 5.155136 4.000647 0.000000 8.417681 6.263689 5.668246 4.884274 4.514613 2.894983 2.184325 4.223074 3.279360 6.827416 2.944899 7.190929 1.107187 8.104107 4.988186 3.537974 6.792206 2.489381 4.007932 3.061541 1.785121 0.000000 8.417731 6.263697 5.668751 4.884255 4.514948 2.894419 2.184321 4.222683 3.279817 6.827835 2.943618 7.191212 1.107180 8.104554 4.987623 3.538739 6.792019 3.055525 4.007728 2.491685 1.785140 1.776338 0.000000 2.862905 4.129155 3.193465 4.807947 4.394703 7.082959 6.818096 6.201769 5.578432 2.157665 8.554015 2.821533 8.095196 1.105793 6.754923 5.670769 4.824574 9.019237 8.814424 9.189740 8.016627 8.660456 8.839808 0.000000 2.863671 4.129328 3.192924 4.807690 4.394180 7.082400 6.817359 6.201433 5.577679 2.157685 8.553396 2.822263 8.094320 1.105810 6.754746 5.669885 4.824849 9.190160 8.814395 9.016901 8.015505 8.838705 8.659978 1.763795 0.000000 3.983809 4.579294 2.546788 4.823274 3.951988 6.805493 6.224330 6.204149 4.851641 2.143299 8.322072 3.480767 7.319360 1.100182 6.972709 4.656450 5.480369 8.792914 8.775215 8.792461 7.047351 8.015657 8.016356 1.806949 1.806878 0.000000 1.6549158 0.4099231 0.3305821 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5448 LenP2D= 18645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.016827483166 -609.931614814436 0.085212668729 -610.213823473572 -0.282208659135 -610.222358016851 -0.008534543279 -610.313812500115 -0.091454483264 -610.324781480765 -0.010968980650 -610.325882232147 -0.001100751382 -610.326056507409 -0.000174275262 -610.326081557176 -0.000025049767 -610.326172414983 -0.000090857807 -610.326172298214 0.000000116770 -610.326172657037 -0.000000358823 -610.326172731720 -0.000000074684 -610.326172770086 -0.000000038366 -610.326172772766 -0.000000002680 -610.326172772859 -0.000000000093 -610.326172772871 -0.000000000011 -610.326172772866 0.000000000005 -610.326172773 18 6.078978876017e+02 -3.103996503526e+03 1.044282236995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74501708e+00 3.17542798e-01 8.54699409e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.071596773 0.032488626 0.000005520 0.014339666 -0.023851945 -0.000004038 0.021532521 -0.009833253 -0.000010188 -0.007130221 0.012862764 0.000017824 -0.006627318 -0.007925251 -0.000017192 0.002736940 -0.000356341 -0.000019171 0.004454826 -0.000850116 0.000006959 -0.010100919 -0.000625730 -0.000009050 -0.010050176 -0.001783508 0.000001726 -0.015380311 0.015849369 0.000078051 0.009302180 0.004864603 -0.000008639 0.062401055 -0.019799479 -0.000040414 0.008167084 -0.005734084 0.000001224 -0.008549989 -0.008746890 -0.000045493 0.000465183 0.005778014 -0.000006122 -0.001294458 -0.000426290 -0.000001068 -0.003761992 0.001477907 0.000001970 0.003601168 -0.001532469 -0.002473374 -0.002481592 0.003052809 0.000001531 0.003612835 -0.001511005 0.002504698 -0.002610734 -0.002367712 0.000001989 0.004472076 0.001383721 -0.002906850 0.004472964 0.001391118 0.002903509 -0.002223743 0.002824908 -0.001046356 -0.002218030 0.002827930 0.001062734 0.004467760 0.000542302 0.000000221 0.071596773 0.013126197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.334191154902 -610.334192779914 -0.000001625012 -610.334173755785 0.000019024129 -610.334241103639 -0.000067347853 -610.334246677738 -0.000005574099 -610.334246885089 -0.000000207351 -610.334246937973 -0.000000052884 -610.334246942703 -0.000000004729 -610.334246942806 -0.000000000104 -610.334246942820 -0.000000000014 -610.334246942807 0.000000000014 -610.334246943 11 6.073626135748e+02 -3.090105507133e+03 1.037621719004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 V V V V V V V V V V -18.740601 -14.061514 -14.013881 -10.009773 -9.970918 -9.959043 -9.948257 -9.933643 -9.924912 -9.921525 -9.912744 -9.906321 -9.901431 -9.887621 -0.958664 -0.896630 -0.852831 -0.791492 -0.722664 -0.707731 -0.674795 -0.643855 -0.621730 -0.608088 -0.565313 -0.555297 -0.505997 -0.487667 -0.461466 -0.435461 -0.415714 -0.407006 -0.396585 -0.396347 -0.373103 -0.365413 -0.363160 -0.360906 -0.354466 -0.351872 -0.338815 -0.337460 -0.321704 -0.318801 -0.301724 -0.269125 -0.240684 -0.224460 -0.200070 -0.196955 -0.095939 -0.046037 -0.036480 0.031871 0.050022 0.073412 0.083151 0.105428 0.109492 0.113955 0.117964 0.134268 0.135437 0.145519 0.148610 0.154792 0.157946 0.166824 0.175718 0.187091 0.189820 0.190465 0.208322 0.221045 0.224113 0.228935 0.250759 0.254854 0.262136 0.272152 0.272749 0.278143 0.281757 0.299387 0.316561 0.322565 0.336375 0.340725 0.347048 0.347628 0.364532 0.369290 0.377174 0.383126 0.385470 0.399180 0.402407 0.404193 0.417606 0.429635 0.449663 0.454951 0.471187 0.490240 0.494866 0.515365 0.531091 0.541344 0.555574 0.561499 0.581620 0.611496 0.638121 0.643569 0.675287 0.694673 0.712666 0.730707 0.796625 0.812204 0.821410 0.831687 0.842929 0.858794 0.876562 0.903484 0.915762 0.940831 0.963947 0.994656 0.995907 1.025339 1.042975 1.047763 1.068380 1.076111 1.107429 1.112507 1.124672 1.143653 1.162626 1.185237 1.197728 1.275295 1.316617 1.356775 1.402367 1.416975 1.493112 1.699336 22.282129 22.386544 22.527877 22.565042 22.601658 22.613259 22.637317 22.644494 22.672520 22.699872 22.788084 31.475812 31.549545 41.562173 29.117548 22.043891 22.045447 15.956731 15.954304 15.955620 15.953515 15.955810 15.955501 15.953645 15.953240 15.955740 15.955912 15.955218 2.326081 2.094290 2.067678 1.544260 1.637594 1.583896 1.494903 1.588262 1.573318 1.548986 1.658747 1.537589 1.432403 1.480823 1.649533 1.341063 1.099618 1.288590 1.296312 0.917171 1.590465 1.000553 1.046834 2.014818 1.223486 1.277775 1.207347 1.344646 1.584269 1.394864 1.353686 1.477300 2.122050 1.279403 1.680300 2.210270 1.802393 1.676875 1.580204 1.986172 1.290542 1.070204 1.407965 1.062521 1.995564 1.136171 1.144966 0.982335 1.183718 1.276912 1.086125 1.645939 1.208495 1.591784 1.375130 0.847306 1.026896 1.346229 2.143505 1.503918 1.279798 1.216071 1.167502 1.196712 1.651699 1.791363 1.818486 1.337617 1.748371 2.098391 1.894599 1.354330 1.445743 2.515184 1.344949 2.102385 2.330761 1.761711 2.380100 1.808647 1.455849 1.427866 2.353081 1.850769 1.836367 2.232821 1.478289 2.223834 1.884735 1.495246 3.092145 3.090782 2.282168 1.537012 2.530214 2.050307 2.232032 2.974520 2.933118 2.917309 2.026399 2.197768 2.259918 2.266401 2.551605 2.810909 2.434417 2.601670 2.687740 3.104827 2.672345 2.524377 3.010416 2.877981 2.925553 2.520116 2.564124 3.029759 2.837217 2.784214 2.516706 2.786193 2.854110 2.782846 2.793168 2.554055 2.698360 2.833462 2.550718 2.616182 2.695907 2.687266 3.778405 2.976985 4.180443 5.185216 57.412581 57.418062 57.416648 57.396088 57.411050 57.393480 57.400395 57.384305 57.387582 57.397237 57.384889 80.073128 80.066564 105.843565 6.073626135748D+02 PT617.100S 2018-01-26T03:01:23.000+01:00 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 23 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.200379 -0.439956 0.038017 0.414952 -0.021899 0.417977 0.392859 -0.642255 -0.587178 0.040291 -0.826551 0.053124 -0.826433 -0.779345 0.244144 0.269681 0.325531 0.231825 0.236587 0.232035 0.242400 0.226725 0.226686 0.242869 0.242846 0.245448 0.00000 -9.95904 -9.94826 -9.93364 -9.92491 -9.92153 -9.91274 -9.90632 -9.90143 -9.88762 -0.95866 -0.89663 -0.85283 -0.79149 -0.72266 -0.70773 -0.67479 -0.64386 -0.62173 -0.60809 -0.56531 -0.55530 -0.50600 -0.48767 -0.46147 -0.43546 -0.41571 -0.40701 -0.39658 -0.39635 -0.37310 -0.36541 -0.36316 -0.36091 -0.35447 -0.35187 -0.33881 -0.33746 -0.32170 -0.31880 -0.30172 -0.26912 -0.24068 -0.22446 -0.20007 -0.19695 -0.09594 -0.04604 -0.03648 0.03187 0.05002 0.07341 0.08315 0.10543 0.10949 0.11396 0.11796 0.13427 0.13544 0.14552 0.14861 0.15479 0.15795 0.16682 0.17572 0.18709 0.18982 0.19046 0.20832 0.22105 0.22411 0.22893 0.25076 0.25485 0.26214 0.27215 0.27275 0.27814 0.28176 0.29939 0.31656 0.32257 0.33638 0.34072 0.34705 0.34763 0.36453 0.36929 0.37717 0.38313 0.38547 0.39918 0.40241 0.40419 0.41761 0.42963 0.44966 0.45495 0.47119 0.49024 0.49487 0.51537 0.53109 0.54134 0.55557 0.56150 0.58162 0.61150 0.63812 0.64357 0.67529 0.69467 0.71267 0.73071 0.79662 0.81220 0.82141 0.83169 0.84293 0.85879 0.87656 0.90348 0.91576 0.94083 0.96395 0.99466 0.99591 1.02534 1.04298 1.04776 1.06838 1.07611 1.10743 1.11251 1.12467 1.14365 1.16263 1.18524 1.19773 1.27529 1.31662 1.35678 1.40237 1.41697 1.49311 1.69934 22.28213 22.38654 22.52788 22.56504 22.60166 22.61326 22.63732 22.64449 22.67252 22.69987 22.78808 31.47581 31.54954 41.56217 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|V|V|V|V|V|V|V|V|V|V -18.74060 -14.06151 -14.01388 -10.00977 -9.97092 -9.95904 -9.94826 -9.93364 -9.92491 -9.92153 -9.91274 -9.90632 -9.90143 -9.88762 -0.95866 -0.89663 -0.85283 -0.79149 -0.72266 -0.70773 -0.67479 -0.64386 -0.62173 -0.60809 -0.56531 -0.55530 -0.50600 -0.48767 -0.46147 -0.43546 -0.41571 -0.40701 -0.39658 -0.39635 -0.37310 -0.36541 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85917 0.97442 0.85415 1.10217 1.23672 1.03449 0.28088 0.38100 0.38570 1.15918 0.83105 0.82889 0.74923 0.98125 0.99689 1.13635 0.04487 0.22088 0.46213 1.15979 0.83022 0.89041 0.76127 0.92871 1.16899 0.81461 -0.12400 0.28099 0.27430 1.17434 0.81394 0.76609 0.29292 0.86247 0.91783 0.80809 -0.09884 -0.13780 0.18936 1.17429 0.81398 0.75959 0.37777 0.89261 0.89056 0.82744 -0.02501 0.08390 0.22690 1.17443 0.81393 0.75773 0.41518 0.90649 0.91096 0.74917 -0.10196 -0.22501 0.20219 1.17439 0.81396 0.75293 0.40983 0.90914 0.89959 0.77331 -0.07028 -0.24512 0.21516 1.17430 0.81403 0.74345 0.56186 0.90418 0.92830 0.80988 0.18623 0.22235 0.27136 1.17438 0.81393 0.75299 0.57880 0.91526 0.94794 0.75404 0.15604 0.23179 0.23720 1.17447 0.81406 0.77504 0.39538 0.91049 0.88339 0.74423 -0.09422 0.12217 0.21553 1.17418 0.81430 0.72264 0.73810 0.89229 0.91830 0.92371 0.17606 0.22647 0.22723 1.17451 0.81407 0.78833 0.24670 0.83011 0.90936 0.76086 0.08627 0.17166 0.17483 1.17419 0.81431 0.72243 0.73649 0.89418 0.91674 0.92158 0.18269 0.22738 0.22333 1.17417 0.81432 0.72587 0.72661 0.88775 0.92542 0.92871 0.15090 0.21051 0.21857 0.51440 0.24791 0.51283 0.22142 0.48731 0.18284 0.50710 0.26149 0.51208 0.25498 0.50708 0.26140 0.51166 0.24894 0.50791 0.26564 0.50791 0.26569 0.50351 0.25336 0.50350 0.25338 0.50736 0.25166 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 23 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.241218 -0.410723 0.014694 0.411599 -0.022018 0.396899 0.367102 -0.615943 -0.562364 0.059453 -0.813278 0.043296 -0.813302 -0.762827 0.237691 0.265745 0.329850 0.231403 0.232938 0.231521 0.239401 0.226456 0.226403 0.243124 0.243118 0.240982 0.00000 1.93323555e+00 2.98449145e-01 1.10688941e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9138 0.7586 0.0003 4.9720 -84.4192 -78.3912 -84.2895 7.2162 0.0060 0.0002 -2.0526 3.9754 -1.9228 7.2162 0.0060 0.0002 69.9769 21.1188 -0.1243 14.1854 -41.0939 -0.0327 -9.2102 1.2006 -0.0452 0.0114 -3458.4157 -827.0340 -106.3657 158.3031 -0.0975 -21.4189 0.0075 -0.1387 0.0395 -745.3316 -563.4878 -178.9831 0.0115 -0.0409 -7.7422 0 -610.3342469 5.17E-9 1.609E-4 -1.526025,2.9556046,-1.4295796,5.3650923,0.0044494,0.000118 C01 [X(C11H12N2O1)] 1.9332355 0.2984491 0.0001107 @ -0.000101178 0.000118133 -0.000064176 -0.000153066 0.000610765 -0.000039546 0.000110910 -0.000173358 0.000014223 0.000460567 -0.000144650 -0.000013231 -0.000133786 0.000059746 -0.000006828 0.000069734 -0.000057769 0.000003097 -0.000020661 0.000108448 0.000004211 0.000008134 0.000076413 -0.000005711 0.000021510 -0.000099868 -0.000000402 -0.000472480 0.000430270 -0.000049587 -0.000156280 -0.000078922 0.000006050 0.000160677 -0.000701227 0.000159151 -0.000105155 0.000089049 0.000000123 0.000354268 0.000196101 -0.000001503 -0.000016148 -0.000075551 0.000000167 0.000006669 0.000012637 0.000000331 -0.000006428 -0.000131365 0.000003891 -0.000026939 0.000060179 0.000019264 0.000098869 -0.000024685 0.000002288 -0.000024135 0.000055890 -0.000027466 0.000100603 0.000010641 0.000000226 -0.000044262 -0.000068754 0.000027742 -0.000043922 -0.000069609 -0.000028293 -0.000002132 -0.000080344 0.000002760 0.000003103 -0.000076006 -0.000005887 -0.000088474 -0.000046165 -0.000000894 176.13049999999993 AuxInfo=1/0/N:13,11,14,9,8,7,6,10,5,4,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s3;s6;s1s2s10;s7;s10;s8;s9;s2;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000247489 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:13,11,14,9,8,7,6,10,5,4,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s3;s6;s1s2s10;s7;s10;s8;s9;s2;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23795.inp" -scrdir="/scratch/" chk=000247489-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 000247489 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 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 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| 0.000705 0.000160 0.004337 0.001426 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.850566e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.7869076642 164 384 164 50 50 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 26 26 26 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 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,9,8,7,6,10,5,4,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s3;s6;s1s2s10;s7;s10;s8;s9;s2;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336928 0.000000 3.655331 2.809886 0.000000 3.631975 1.399420 2.480204 0.000000 4.115435 2.413492 1.406799 1.430711 0.000000 6.065094 3.751978 4.260327 2.455266 2.853743 0.000000 6.377863 4.245133 3.742385 2.846822 2.470110 1.439386 0.000000 4.808862 2.472024 3.764441 1.415699 2.466808 1.409531 2.464255 0.000000 5.534274 3.707916 2.442089 2.449599 1.418976 2.451374 1.406372 2.819659 0.000000 2.453152 2.437461 1.329516 2.813619 2.361773 5.060085 4.831060 4.228140 3.651814 0.000000 7.342274 5.005535 5.777040 3.841142 4.370445 1.516715 2.564715 2.533536 3.844482 6.546743 0.000000 1.269277 1.408406 2.493002 2.483055 2.846210 4.938300 5.140492 3.782125 4.265109 1.498673 6.295530 0.000000 7.870402 5.762715 4.979236 4.364606 3.856856 2.568903 1.517790 3.857237 2.538850 6.177498 2.977979 6.621009 0.000000 2.902670 3.799479 2.457138 4.317102 3.752234 6.533752 6.183046 5.732027 4.898735 1.504056 8.031671 2.551072 7.433882 0.000000 4.951061 2.727952 4.654934 2.179393 3.459864 2.171938 3.458635 1.097372 3.917031 4.893892 2.730965 4.134924 4.738515 6.372743 0.000000 6.121980 4.562815 2.624388 3.427421 2.151352 3.455791 2.182034 3.914087 1.094852 3.949513 4.742471 4.869996 2.764006 4.948946 5.011429 0.000000 2.520828 1.025642 3.835126 2.108056 3.352823 4.095295 4.864708 2.696053 4.548070 3.364337 5.127265 2.070855 6.367552 4.611667 2.520058 5.476762 0.000000 8.005940 5.689974 6.265799 4.497257 4.886076 2.179774 2.882381 3.274870 4.205116 7.106120 1.106953 6.939079 2.933498 8.564954 3.508404 4.989365 5.845853 0.000000 7.275959 4.983499 6.267880 4.045607 4.881264 2.178269 3.487069 2.631605 4.629283 6.852583 1.102849 6.359023 4.071235 8.356425 2.360935 5.613661 4.880660 1.786255 0.000000 8.003608 5.687918 6.265426 4.495829 4.885755 2.179686 2.884028 3.273132 4.206051 7.105063 1.106991 6.937332 2.937131 8.563894 3.505732 4.990876 5.843199 1.774371 1.786226 0.000000 8.164279 6.230278 4.929360 4.868324 4.050893 3.485135 2.172691 4.636621 2.632818 6.217948 4.069484 6.895667 1.102587 7.323347 5.609022 2.394206 6.954589 3.997488 5.155136 4.000647 0.000000 8.417680 6.263689 5.668245 4.884274 4.514613 2.894983 2.184325 4.223074 3.279360 6.827416 2.944900 7.190929 1.107186 8.104106 4.988186 3.537974 6.792206 2.489381 4.007932 3.061541 1.785121 0.000000 8.417731 6.263697 5.668750 4.884255 4.514947 2.894419 2.184321 4.222683 3.279816 6.827834 2.943618 7.191212 1.107180 8.104553 4.987622 3.538739 6.792018 3.055525 4.007728 2.491685 1.785140 1.776338 0.000000 2.862905 4.129155 3.193466 4.807947 4.394703 7.082960 6.818097 6.201769 5.578432 2.157665 8.554015 2.821533 8.095197 1.105793 6.754924 5.670768 4.824574 9.019237 8.814424 9.189740 8.016627 8.660456 8.839808 0.000000 2.863672 4.129328 3.192924 4.807690 4.394180 7.082400 6.817359 6.201434 5.577679 2.157685 8.553396 2.822264 8.094320 1.105810 6.754747 5.669884 4.824849 9.190160 8.814395 9.016902 8.015506 8.838705 8.659978 1.763795 0.000000 3.983809 4.579295 2.546788 4.823274 3.951988 6.805494 6.224329 6.204149 4.851641 2.143300 8.322072 3.480768 7.319360 1.100183 6.972709 4.656450 5.480369 8.792913 8.775215 8.792462 7.047351 8.015657 8.016356 1.806949 1.806878 0.000000 C11H12N2O 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 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,11,14,9,8,7,6,10,5,4,12,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26O1NN2C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;s2;s3s4;;s6;s4s6;s5s7;s3;s6;s1s2s10;s7;s10;s8;s9;s2;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6549157 0.4099230 0.3305820 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= 5886 NPrTT= 30220 LenC2= 5448 LenP2D= 18645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.031722964007 -610.109802709310 -0.078079745303 -610.174432308103 -0.064629598793 -609.699171047892 0.475261260211 -610.304401883644 -0.605230835752 -610.326697026819 -0.022295143175 -610.333396477604 -0.006699450785 -610.334164378475 -0.000767900871 -610.334191320108 -0.000026941633 -610.334195847966 -0.000004527859 -610.334248097364 -0.000052249397 -610.334248144173 -0.000000046810 -610.334248275673 -0.000000131499 -610.334248354088 -0.000000078415 -610.334248398860 -0.000000044772 -610.334248399756 -0.000000000896 -610.334248399761 -0.000000000005 -610.334248399761 0.000000000000 -610.334248400 18 6.073626070946e+02 -3.090105463476e+03 1.037621700317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790958. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 8.02D+02 2.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 2.98D+02 2.54D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 7.30D-01 1.34D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 3.09D-04 2.42D-03. 53 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 4.26D-08 2.01D-05. 10 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 3.46D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.57D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.687 -2.328 133.357 -0.014 0.001 67.317 510.868 -28.206 269.426 -0.023 -0.004 106.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128.200S 2018-01-26T03:06:26.000+01:00 -18.74060 -14.06151 -14.01388 -10.00977 -9.97092 -9.95904 -9.94826 -9.93364 -9.92491 -9.92153 -9.91274 -9.90632 -9.90143 -9.88762 -0.95866 -0.89663 -0.85283 -0.79149 -0.72266 -0.70773 -0.67479 -0.64386 -0.62173 -0.60809 -0.56531 -0.55530 -0.50600 -0.48767 -0.46147 -0.43546 -0.41571 -0.40701 -0.39658 -0.39635 -0.37310 -0.36541 -0.36316 -0.36091 -0.35447 -0.35187 -0.33881 -0.33746 -0.32170 -0.31880 -0.30172 -0.26912 -0.24068 -0.22446 -0.20007 -0.19695 -0.09594 -0.04604 -0.03648 0.03187 0.05002 0.07341 0.08315 0.10543 0.10949 0.11396 0.11796 0.13427 0.13544 0.14552 0.14861 0.15479 0.15795 0.16682 0.17572 0.18709 0.18982 0.19046 0.20832 0.22105 0.22411 0.22893 0.25076 0.25485 0.26214 0.27215 0.27275 0.27814 0.28176 0.29939 0.31656 0.32257 0.33638 0.34072 0.34705 0.34763 0.36453 0.36929 0.37717 0.38313 0.38547 0.39918 0.40241 0.40420 0.41761 0.42963 0.44966 0.45495 0.47119 0.49024 0.49487 0.51536 0.53109 0.54134 0.55557 0.56150 0.58162 0.61150 0.63812 0.64357 0.67528 0.69467 0.71266 0.73070 0.79662 0.81220 0.82141 0.83169 0.84293 0.85879 0.87656 0.90348 0.91576 0.94083 0.96395 0.99466 0.99591 1.02534 1.04298 1.04776 1.06838 1.07611 1.10743 1.11250 1.12467 1.14365 1.16263 1.18524 1.19773 1.27529 1.31662 1.35678 1.40237 1.41697 1.49311 1.69934 22.28213 22.38654 22.52788 22.56504 22.60166 22.61326 22.63732 22.64449 22.67252 22.69987 22.78808 31.47581 31.54955 41.56217 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 23 24 25 26 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.241218 -0.410735 0.014694 0.411610 -0.022025 0.396923 0.367070 -0.615944 -0.562366 0.059458 -0.813276 0.043302 -0.813298 -0.762827 0.237692 0.265745 0.329850 0.231403 0.232938 0.231521 0.239400 0.226456 0.226403 0.243123 0.243117 0.240981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.241218 -0.080885 0.014694 0.411610 -0.022025 0.396923 0.367070 -0.378252 -0.296621 0.059458 -0.117414 0.043302 -0.121038 -0.035605 0.00000 -1.93512203e+00 -2.85943763e-01 1.11197984e-04 2.43686551e+02 -2.32848159e+00 1.33357179e+02 -1.44475524e-02 5.11840233e-04 6.73173067e+01 -2.9039 -0.0007 -0.0006 -0.0002 9.8050 12.8095 78.3100 87.7132 114.6602 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.2536 87.7109 114.6584 122.6337 166.1476 178.5508 206.3473 234.1415 287.5538 292.8688 314.8172 363.8560 379.1035 389.8837 426.8035 477.1994 492.2377 512.4630 587.3714 623.8713 636.2634 699.9761 704.8675 737.1663 753.4224 778.6348 794.3896 863.9132 869.8998 909.3664 982.5279 1003.5415 1018.7045 1032.2620 1034.1538 1053.8397 1117.1173 1166.9997 1187.6107 1229.1598 1253.9140 1289.0215 1301.1897 1355.7225 1391.0881 1391.6739 1397.2254 1411.3546 1436.9159 1443.5324 1450.3585 1461.6780 1477.5167 1479.7387 1485.3327 1491.8060 1543.6154 1567.6374 1618.6487 1637.4175 2971.2525 2973.4300 2990.1302 3042.3769 3046.8880 3064.8902 3086.6348 3089.5787 3116.9377 3128.2646 3152.8552 3501.3348 4.2393 3.5643 1.0909 1.0705 2.6463 1.2237 3.5105 3.0430 3.4834 2.6634 3.6505 4.8285 4.2856 5.8902 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