Gaussian 09 GINC-KIMIK2103 CBGUSER 000122569 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:2,10,4,8,3,9,6,5,7,1/CRV:2.3,4.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s8;s9;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30365.inp" -scrdir="/scratch/" chk=000122569.chk nprocshared=8 mem=21GB #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 000122569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 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 R22 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 7 20 21 3 4 11 12 5 13 14 6 15 16 6 7 8 9 10 17 10 18 19 1.4065 1.0115 1.0108 1.5361 1.5361 1.0991 1.0945 1.496 1.0949 1.0935 1.4961 1.0936 1.0948 1.3998 1.3846 1.3844 1.3965 1.3967 1.0846 1.4039 1.0876 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 20 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 6 4 4 5 1 1 5 6 6 10 7 7 10 8 8 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 20 21 21 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 6 7 7 5 8 8 5 9 9 10 17 17 10 18 18 9 19 19 119.9254 120.4525 119.5985 106.7368 109.0619 112.4467 109.0317 112.4328 107.0704 101.1481 111.1664 110.9019 110.2016 112.982 110.1704 101.1543 111.3986 111.1905 112.575 110.1436 110.1141 110.8689 128.0484 121.0446 110.855 128.0379 121.0688 121.4356 120.2791 118.2851 118.2684 121.1967 120.5348 120.6588 120.4536 118.887 120.6687 119.7359 119.5943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 2 2 15 15 16 16 3 3 7 7 3 3 6 6 4 4 5 5 1 1 5 5 6 6 17 17 7 7 18 18 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 9 5 9 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 1 9 1 9 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 19 179.5437 -0.6283 1.3162 -178.8558 29.1406 -87.8428 149.2229 -88.5165 154.5001 31.5658 152.8773 35.8939 -87.0404 -29.1362 -148.9724 87.7938 88.5408 -31.2954 -154.5292 -152.8815 87.2823 -35.9515 -18.1235 164.1329 99.5645 -78.1791 -136.7148 45.5417 18.105 -164.155 137.0987 -45.1612 -99.5897 78.1503 0.0119 -177.9101 177.9381 0.016 -2.0487 178.1199 -179.5878 0.5809 -178.1468 1.7633 -0.6125 179.2977 179.5888 -0.1123 -0.5778 179.7211 0.6107 -179.7652 -179.3001 0.324 -0.0172 -179.6418 179.6885 0.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3403 NPrTT= 17263 LenC2= 3323 LenP2D= 12163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.21D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.01085 0.01425 0.01553 0.01606 0.01686 0.02017 0.02076 0.02102 0.02116 0.02212 0.02223 0.03174 0.03490 0.04968 0.05411 0.05951 0.05953 0.06989 0.07335 0.08085 0.08173 0.09370 0.10961 0.15466 0.16000 0.16000 0.16003 0.16086 0.21968 0.22892 0.23378 0.24636 0.24868 0.25012 0.27771 0.28134 0.30843 0.32660 0.33820 0.34184 0.34266 0.34377 0.34408 0.34484 0.35111 0.35216 0.35524 0.40389 0.42791 0.44051 0.45368 0.45755 0.45854 0.46191 0.47445 0.49623 RFO step: Lambda=-6.29240632D-07. 1 2 3 0.00171952 0.00000272 0.00000000 0.00000295 0.00000165 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.64443 1.91871 1.91769 2.95200 2.94871 2.09016 2.08674 2.88049 2.09970 2.09433 2.88261 2.08852 2.09682 2.67167 2.68365 2.66614 2.69654 2.67826 2.06987 2.66639 2.07406 2.07229 2.10622 2.10897 2.06799 1.83568 1.90186 1.96709 1.90450 1.97012 1.88316 1.79508 1.93494 1.95092 1.93510 1.98241 1.86667 1.80364 1.96628 1.93229 1.97500 1.92083 1.86670 1.93795 2.23720 2.10785 1.91806 2.24765 2.11717 2.11172 2.11224 2.05923 2.06027 2.11566 2.10723 2.10506 2.08601 2.09212 2.11667 2.09040 2.07611 -3.13106 0.00810 0.01384 -3.13019 0.45665 -1.61258 2.58966 -1.58327 2.63068 0.54974 2.61004 0.54082 -1.54013 -0.46752 -2.60520 1.58856 1.57060 -0.56708 -2.65650 -2.61898 1.52653 -0.56290 -0.28137 2.88074 1.78774 -1.33334 -2.39299 0.76912 0.30509 -2.86365 2.43695 -0.73179 -1.75898 1.35546 -0.01462 -3.13144 3.10821 -0.00862 -0.00833 3.13562 -3.12764 0.01631 -3.11614 0.03302 -0.00442 -3.13845 3.13261 -0.00995 -0.01134 3.12928 0.00943 -3.13101 -3.13969 0.00306 -0.00149 3.13895 3.14107 -0.00167 0.00015 0.00000 0.00001 0.00018 0.00008 -0.00007 -0.00002 -0.00016 -0.00008 0.00004 -0.00008 -0.00001 -0.00004 0.00010 0.00008 0.00013 0.00003 0.00010 -0.00001 0.00017 0.00000 -0.00002 0.00003 0.00003 -0.00005 -0.00004 0.00003 0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00003 -0.00003 0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00001 0.00005 0.00006 -0.00004 -0.00003 0.00002 -0.00003 -0.00004 0.00000 -0.00005 -0.00006 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00004 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00025 0.00001 0.00001 0.00000 -0.00014 -0.00012 -0.00004 -0.00025 0.00009 0.00005 -0.00014 0.00002 0.00009 -0.00025 0.00008 -0.00001 0.00004 -0.00008 -0.00008 -0.00017 -0.00001 0.00003 0.00023 0.00007 -0.00029 -0.00018 0.00003 -0.00013 0.00016 -0.00012 0.00024 0.00031 0.00001 -0.00007 0.00043 -0.00017 -0.00047 0.00035 0.00013 -0.00008 0.00005 0.00005 -0.00047 0.00009 -0.00013 0.00005 -0.00010 0.00005 0.00005 -0.00003 0.00016 -0.00013 -0.00008 0.00002 0.00006 0.00004 -0.00023 0.00019 0.00006 -0.00001 -0.00005 0.00066 0.00076 -0.00048 -0.00038 -0.00092 -0.00159 -0.00096 -0.00102 -0.00170 -0.00107 -0.00126 -0.00194 -0.00131 0.00071 0.00036 0.00093 0.00074 0.00038 0.00095 0.00107 0.00072 0.00128 0.00074 0.00026 0.00113 0.00065 0.00072 0.00023 -0.00018 -0.00002 0.00024 0.00040 -0.00029 -0.00014 -0.00035 -0.00050 0.00009 -0.00006 0.00066 0.00056 0.00013 0.00004 -0.00018 -0.00009 -0.00001 0.00009 -0.00005 -0.00007 0.00004 0.00003 0.00009 0.00001 0.00000 -0.00009 -0.00011 -0.00002 -0.00010 -0.00001 0.00031 0.00001 0.00004 0.00074 0.00032 -0.00015 -0.00009 -0.00055 -0.00022 0.00018 -0.00029 0.00003 -0.00009 0.00034 0.00017 0.00027 0.00003 0.00020 0.00001 0.00042 0.00002 -0.00007 0.00016 0.00018 -0.00032 0.00049 0.00042 -0.00012 0.00047 -0.00018 -0.00099 -0.00002 0.00062 -0.00055 0.00076 -0.00092 0.00014 0.00001 -0.00017 0.00032 -0.00034 0.00009 0.00010 0.00039 -0.00042 0.00004 0.00023 -0.00005 -0.00018 -0.00004 -0.00003 0.00007 0.00018 -0.00009 -0.00009 0.00003 0.00021 -0.00024 -0.00015 0.00011 0.00004 0.00358 0.00404 -0.00278 -0.00232 -0.00199 -0.00316 -0.00339 -0.00300 -0.00417 -0.00439 -0.00196 -0.00312 -0.00335 0.00174 0.00224 0.00200 0.00271 0.00322 0.00298 0.00167 0.00217 0.00193 0.00159 0.00097 0.00266 0.00204 0.00275 0.00213 -0.00080 -0.00080 -0.00119 -0.00119 -0.00122 -0.00122 -0.00049 -0.00049 0.00008 0.00007 0.00102 0.00057 0.00034 -0.00010 0.00018 -0.00038 0.00019 -0.00037 -0.00057 -0.00018 -0.00013 0.00027 -0.00042 -0.00018 0.00013 0.00037 0.00040 0.00016 0.00000 -0.00024 0.00006 0.00002 0.00005 0.00074 0.00018 -0.00028 -0.00013 -0.00080 -0.00014 0.00023 -0.00043 0.00005 0.00000 0.00008 0.00026 0.00026 0.00007 0.00012 -0.00007 0.00025 0.00001 -0.00004 0.00038 0.00024 -0.00062 0.00031 0.00046 -0.00026 0.00063 -0.00030 -0.00076 0.00029 0.00063 -0.00062 0.00119 -0.00108 -0.00033 0.00036 -0.00003 0.00024 -0.00030 0.00014 -0.00037 0.00048 -0.00055 0.00010 0.00013 0.00000 -0.00012 -0.00007 0.00013 -0.00006 0.00011 -0.00007 -0.00003 0.00007 -0.00002 -0.00005 -0.00009 0.00010 -0.00001 0.00424 0.00479 -0.00325 -0.00269 -0.00291 -0.00475 -0.00435 -0.00402 -0.00587 -0.00546 -0.00322 -0.00506 -0.00466 0.00245 0.00260 0.00293 0.00345 0.00360 0.00393 0.00274 0.00289 0.00321 0.00234 0.00123 0.00379 0.00269 0.00347 0.00236 -0.00098 -0.00082 -0.00095 -0.00079 -0.00152 -0.00136 -0.00084 -0.00098 0.00016 0.00002 0.00168 0.00114 0.00048 -0.00006 0.00000 -0.00046 0.00018 -0.00028 -0.00063 -0.00024 -0.00008 0.00030 -0.00033 -0.00018 0.00013 0.00028 0.00029 0.00014 -0.00010 -0.00025 2.64449 1.91872 1.91774 2.95274 2.94890 2.08988 2.08662 2.87970 2.09956 2.09456 2.88217 2.08857 2.09682 2.67176 2.68391 2.66640 2.69661 2.67837 2.06980 2.66664 2.07407 2.07225 2.10660 2.10920 2.06737 1.83599 1.90232 1.96683 1.90513 1.96982 1.88240 1.79537 1.93557 1.95031 1.93629 1.98133 1.86634 1.80399 1.96625 1.93253 1.97470 1.92098 1.86634 1.93843 2.23665 2.10795 1.91818 2.24765 2.11704 2.11165 2.11237 2.05917 2.06038 2.11559 2.10720 2.10513 2.08599 2.09207 2.11658 2.09050 2.07610 -3.12682 0.01290 0.01058 -3.13288 0.45374 -1.61733 2.58531 -1.58730 2.62482 0.54427 2.60682 0.53575 -1.54479 -0.46507 -2.60260 1.59149 1.57405 -0.56348 -2.65258 -2.61624 1.52942 -0.55968 -0.27904 2.88197 1.79153 -1.33065 -2.38952 0.77148 0.30411 -2.86447 2.43600 -0.73258 -1.76050 1.35410 -0.01545 -3.13242 3.10837 -0.00860 -0.00665 3.13676 -3.12716 0.01625 -3.11614 0.03256 -0.00425 -3.13873 3.13198 -0.01019 -0.01143 3.12958 0.00910 -3.13118 -3.13956 0.00334 -0.00120 3.13909 3.14097 -0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000046 0.007239 0.001720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.550324e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 7 20 21 3 4 11 12 5 13 14 6 15 16 6 7 8 9 10 17 10 18 19 1.3994 1.0153 1.0148 1.5621 1.5604 1.1061 1.1043 1.5243 1.1111 1.1083 1.5254 1.1052 1.1096 1.4138 1.4201 1.4109 1.4269 1.4173 1.0953 1.411 1.0975 1.0966 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0002|-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 7 7 20 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 3 3 6 4 4 5 1 1 5 6 6 10 7 7 10 8 8 9 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 20 21 21 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 6 7 7 5 8 8 5 9 9 10 17 17 10 18 18 9 19 19 120.6775 120.8349 118.4874 105.1768 108.9688 112.7059 109.1199 112.8797 107.8969 102.8506 110.8637 111.7797 110.8733 113.5837 106.9524 103.3408 112.6598 110.7121 113.159 110.0556 106.9542 111.0364 128.1824 120.7709 109.8965 128.7808 121.3047 120.9928 121.0222 117.9849 118.045 121.2183 120.7352 120.6112 119.5193 119.8694 121.2763 119.7714 118.9523 -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 = -0.0001|-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 = -0.0001|-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 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 20 20 21 21 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 2 2 15 15 16 16 3 3 7 7 3 3 6 6 4 4 5 5 1 1 5 5 6 6 17 17 7 7 18 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 9 5 9 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 6 7 6 7 6 7 5 8 5 8 5 8 4 8 4 8 1 9 1 9 10 17 10 17 10 18 10 18 9 19 9 19 8 19 8 -179.3965 0.4643 0.7927 -179.3465 26.164 -92.3939 148.3765 -90.715 150.7271 31.4975 149.5444 30.9865 -88.2431 -26.7871 -149.2671 91.0176 89.9888 -32.4912 -152.2065 -150.0565 87.4636 -32.2517 -16.1215 165.054 102.4297 -76.3948 -137.1084 44.0671 17.4806 -164.0749 139.627 -41.9285 -100.7824 77.6622 -0.8375 -179.4184 178.0872 -0.4937 -0.4774 179.6577 -179.2005 0.9346 -178.5414 1.8919 -0.2533 -179.8199 179.4852 -0.5701 -0.65 179.2947 0.5401 -179.3934 -179.8911 0.1754 -0.0854 179.8486 179.9701 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15902 0.83143 0.80900 0.75422 0.97506 0.94988 1.23272 0.20345 0.20627 0.58522 1.17428 0.81422 0.72634 0.61382 0.90070 0.84653 0.92052 0.17079 0.06628 0.22497 1.17421 0.81420 0.72406 0.62872 0.86768 0.91028 0.92476 0.10897 0.16408 0.23857 1.17421 0.81419 0.72530 0.62839 0.88281 0.89337 0.92715 0.12279 0.14664 0.24592 1.17424 0.81384 0.74863 0.36048 0.91027 0.91351 0.82497 -0.08519 -0.01927 0.22417 1.17436 0.81382 0.75917 0.36362 0.91111 0.93419 0.76571 -0.07504 -0.20003 0.19808 1.17435 0.81390 0.76489 0.32493 0.96009 0.83974 0.79581 -0.10488 -0.04478 0.18062 1.17427 0.81409 0.74447 0.53147 0.91980 0.93879 0.80324 0.09296 0.20647 0.26472 1.17427 0.81412 0.74461 0.52156 0.92062 0.91569 0.82035 0.15315 0.09949 0.27676 1.17439 0.81413 0.75630 0.49970 0.93255 0.92635 0.75892 0.04978 0.05347 0.24728 0.51783 0.25770 0.52046 0.25950 0.51706 0.24919 0.51934 0.26567 0.51772 0.25581 0.51671 0.25316 0.52184 0.23464 0.52004 0.26378 0.52156 0.25751 0.49836 0.20190 0.49875 0.19130 0.0076 1.8823 0.1450 1.8879 -52.8134 -51.2773 -63.4292 3.0177 -0.3426 0.2703 3.0266 4.5627 -7.5893 3.0177 -0.3426 0.2703 29.6630 9.8114 0.9526 13.4738 5.3239 -0.2692 -5.6456 -0.8172 -0.1162 -0.1498 -973.3862 -611.8436 -92.5739 29.5843 -5.6872 23.9840 1.8165 -0.1609 -0.3586 -258.4449 -197.2739 -145.8697 2.0286 0.9623 -1.5210 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:2,10,4,8,3,9,6,5,7,1/CRV:2.3,4.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s8;s9;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516093 0.000000 3.082987 1.562132 0.000000 4.852397 1.560393 2.480195 0.000000 2.453899 2.413069 1.524292 2.406981 0.000000 3.745838 2.420773 2.422686 1.525410 1.413789 0.000000 1.399371 3.796199 2.648867 3.757323 1.420126 2.463721 0.000000 4.272795 3.794008 3.763614 2.648273 2.462138 1.410859 2.873458 0.000000 2.460209 4.782136 3.903312 4.323691 2.440227 2.813447 1.426947 2.464950 0.000000 3.747374 4.773831 4.323122 3.892233 2.812133 2.424757 2.465275 1.417274 1.410993 0.000000 4.836669 1.106064 2.187899 2.188337 2.907253 2.910080 4.165414 4.155155 5.104103 5.092647 0.000000 5.315540 1.104258 2.234131 2.234741 3.357525 3.367279 4.722628 4.724815 5.766316 5.759638 1.787019 0.000000 3.329207 2.216112 1.111112 3.012672 2.182876 3.049993 3.099652 4.334120 4.364328 4.847062 3.071971 2.446664 0.000000 2.978195 2.225592 1.108273 3.411720 2.214384 3.295967 2.957311 4.558631 4.311592 4.943616 2.399959 2.791167 1.783519 0.000000 5.720594 2.232729 3.419540 1.105198 3.289015 2.207804 4.563128 2.943833 4.948098 4.295873 2.418592 2.796085 4.058692 4.210073 0.000000 5.361737 2.211496 2.997302 1.109591 3.011684 2.172314 4.298394 3.096455 4.822836 4.340077 3.073770 2.449679 3.143807 4.043109 1.779849 0.000000 5.368114 4.331710 4.610596 2.945041 3.458453 2.189106 3.968781 1.095329 3.457360 2.189786 4.648824 5.168593 5.162430 5.453398 2.898793 3.250814 0.000000 2.700002 5.816653 4.820577 5.420118 3.437827 3.910943 2.187262 3.454447 1.097546 2.176699 6.101856 6.792884 5.216885 5.095631 6.034102 5.898837 4.357551 0.000000 4.623493 5.808727 5.418924 4.812681 3.908634 3.423190 3.450575 2.180518 2.165987 1.096610 6.088723 6.787678 5.924687 6.026447 5.080692 5.199847 2.521599 2.488459 0.000000 1.015336 5.518761 4.098297 5.780146 3.374316 4.566311 2.106888 4.870462 2.675757 4.077921 5.801472 6.330604 4.301822 3.943181 6.616015 6.277244 5.950780 2.483710 4.780306 0.000000 1.014800 4.278095 2.753773 4.919301 2.673314 4.078721 2.108039 4.870779 3.381448 4.568845 4.598758 4.937552 2.876690 2.410562 5.834136 5.406647 5.952139 3.711543 5.516622 1.744597 0.000000 2.0418193 1.3514278 0.8308041 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= 121 122 122 122 122 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 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= 3403 NPrTT= 17263 LenC2= 3322 LenP2D= 12076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.67D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.549826727700 -403.621011516533 -0.071184788834 -403.753843544482 -0.132832027948 -403.753326830309 0.000516714172 -403.760852795599 -0.007525965290 -403.761027610277 -0.000174814678 -403.761032727608 -0.000005117331 -403.761034689891 -0.000001962282 -403.761093097778 -0.000058407887 -403.761093302643 -0.000000204865 -403.761093296601 0.000000006042 -403.761093331086 -0.000000034485 -403.761093334060 -0.000000002974 -403.761093334101 -0.000000000041 -403.761093334130 -0.000000000030 -403.761093334135 -0.000000000004 -403.761093334 16 4.022367669251e+02 -1.953594814207e+03 6.400270527338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29215570. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99750748e-03 7.40539190e-01 5.70625336e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003338571 -0.006622949 0.000517192 -0.019280812 0.005457035 -0.002115401 -0.001713781 -0.001828064 -0.003951920 -0.001329547 0.004042805 -0.004753648 -0.010852357 -0.002029206 0.001582625 0.000735190 -0.000881700 0.001745843 0.015678240 0.026926958 -0.000390525 0.001049463 -0.015365329 -0.000173567 0.015545325 -0.015745893 -0.000912609 0.010378989 0.001159100 0.000019025 0.000009014 0.000184540 -0.004712337 -0.006911003 0.002382184 0.002138875 -0.001951282 0.006912200 0.007278052 -0.000139452 0.009695106 -0.001629820 -0.004219393 -0.007176667 -0.000166223 -0.004566160 -0.004127535 0.006675149 -0.002387135 -0.007248380 -0.000268153 0.006380872 0.002528013 -0.000426246 0.005305278 -0.003974501 -0.000445174 0.002564237 0.002256738 -0.000163075 -0.000957115 0.003455544 0.000151937 0.026926958 0.006978374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -403.767856775039 -403.767909374814 -0.000052599775 -403.767907743668 0.000001631146 -403.767910054641 -0.000002310973 -403.767984577066 -0.000074522424 -403.767984733971 -0.000000156905 -403.767984701544 0.000000032427 -403.767984788384 -0.000000086841 -403.767984791840 -0.000000003456 -403.767984791930 -0.000000000090 -403.767984791951 -0.000000000021 -403.767984791950 0.000000000002 -403.767984792 12 4.016071291356e+02 -1.937757259263e+03 6.324895826464e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29214317. IVT= 64952 IEndB= 64952 NGot= 2818572288 MDV= 2790356081 LenX= 2790356081 LenY= 2790340756 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -13.998444 -9.936193 -9.894947 -9.891232 -9.890625 -9.888588 -9.888542 -9.886593 -9.884567 -9.877554 -0.829973 -0.766810 -0.716939 -0.657525 -0.633679 -0.612746 -0.538561 -0.517275 -0.511030 -0.465054 -0.446446 -0.414253 -0.405898 -0.392366 -0.360441 -0.350095 -0.346634 -0.326643 -0.301380 -0.297399 -0.289839 -0.285348 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2017-08-26T18:02:10.000+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 N C C C C C C C C C H H H H H H H H H H H -0.706272 -0.458470 -0.555539 -0.560783 0.134350 0.355012 0.295315 -0.490277 -0.440620 -0.212874 0.224468 0.220036 0.233752 0.214988 0.226467 0.230137 0.243523 0.216170 0.220923 0.299741 0.309952 0.00000 -9.88859 -9.88854 -9.88659 -9.88457 -9.87755 -0.82997 -0.76681 -0.71694 -0.65753 -0.63368 -0.61275 -0.53856 -0.51728 -0.51103 -0.46505 -0.44645 -0.41425 -0.40590 -0.39237 -0.36044 -0.35009 -0.34663 -0.32664 -0.30138 -0.29740 -0.28984 -0.28535 -0.28271 -0.25227 -0.19386 -0.15982 -0.01419 -0.00305 0.05729 0.09050 0.10289 0.11024 0.11796 0.12350 0.14423 0.15082 0.15817 0.16655 0.17319 0.17951 0.19292 0.20186 0.21920 0.22719 0.23066 0.24711 0.26710 0.28053 0.28817 0.29374 0.31001 0.31967 0.33259 0.34324 0.34592 0.35428 0.37208 0.37725 0.38959 0.40064 0.40718 0.41691 0.42006 0.43783 0.44252 0.45900 0.46472 0.48059 0.51223 0.52454 0.54781 0.56140 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0.00162 -0.00098 -0.02027 -0.01659 -1.00799 -0.26444 -0.80299 -0.20406 -0.08527 -0.18207 1.12601 0.03767 -0.43028 -0.71610 0.26648 -0.19138 0.17588 -0.49611 0.19046 -0.22969 -0.03851 -0.41436 -0.20537 -0.25275 0.10709 -0.77305 0.27578 -0.15788 -0.93915 -0.00620 0.16945 -0.57380 0.08678 0.16033 0.24865 -0.02850 -0.25105 0.21387 0.13412 -0.00760 0.16153 -0.24709 0.13900 0.52658 -0.32099 -0.02630 0.34793 -0.19097 -0.63607 -0.26855 -0.21361 0.16515 -0.26664 0.77026 0.07587 0.60659 -0.03448 2.15321 -0.23688 -1.26623 -0.72615 -0.22746 -1.15085 -0.87070 0.56552 0.81517 0.56571 0.27021 -0.75950 -0.24008 0.00376 0.14100 -0.04835 0.10277 0.17315 -0.49940 0.31314 0.51590 -0.02118 0.02802 -0.01408 0.00166 -0.00404 -0.01414 -0.00097 -0.02247 -0.01618 -0.02801 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15902 0.83143 0.80937 0.75464 0.97557 0.95166 1.22895 0.20759 0.20193 0.57855 1.17433 0.81425 0.72542 0.62937 0.88914 0.83618 0.91752 0.16308 0.07195 0.22550 1.17428 0.81422 0.72153 0.65678 0.85239 0.89958 0.91507 0.11393 0.17142 0.22394 1.17428 0.81420 0.72309 0.65461 0.86765 0.88347 0.91864 0.12684 0.15616 0.23070 1.17431 0.81390 0.74602 0.40905 0.89125 0.90214 0.82021 -0.08616 -0.03333 0.23433 1.17442 0.81388 0.75747 0.40651 0.89718 0.92322 0.75892 -0.07370 -0.19992 0.20654 1.17441 0.81396 0.76344 0.35582 0.94410 0.83474 0.78691 -0.10750 -0.04416 0.18704 1.17432 0.81414 0.74327 0.54934 0.90488 0.92751 0.80104 0.09140 0.19937 0.27256 1.17431 0.81417 0.74378 0.53316 0.90976 0.90477 0.81910 0.14589 0.09852 0.28340 1.17443 0.81416 0.75613 0.51047 0.92372 0.92023 0.75577 0.04579 0.04798 0.25064 0.51475 0.26332 0.51554 0.27016 0.51104 0.26524 0.51371 0.27689 0.51332 0.26453 0.51101 0.26756 0.51650 0.24736 0.51550 0.27475 0.51706 0.26847 0.49637 0.20209 0.49667 0.19092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C H H H H H H H H H H H -0.698711 -0.446754 -0.543140 -0.549641 0.128295 0.335475 0.291239 -0.477828 -0.426867 -0.199308 0.221938 0.214295 0.223718 0.209400 0.222151 0.221433 0.236144 0.209751 0.214474 0.301533 0.312403 0.00000 1.25629769e-02 8.17081732e-01 3.79508580e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0319 2.0768 0.0965 2.0793 -52.3534 -50.8063 -64.0448 3.2759 -0.4711 0.2765 3.3814 4.9285 -8.3100 3.2759 -0.4711 0.2765 28.1240 11.8793 0.5425 13.9661 6.4717 -0.2584 -6.0886 -0.2233 -0.2377 -0.1741 -1008.4341 -621.4835 -93.6728 34.2100 -8.9988 31.1252 2.1353 -2.0634 -1.2393 -264.8815 -205.6958 -149.3075 1.8853 -0.5974 -0.1012 0 -403.7679848 4.434E-9 9.846E-5 2.5140194,3.6642263,-6.1782457,2.4355335,-0.3502499,0.2055477 C01 [X(C9H11N1)] 0.012563 0.8170817 0.0379509 @ 0.000034250 0.000058350 0.000187188 -0.000036904 -0.000077617 -0.000176524 0.000250613 0.000009618 0.000356034 0.000068424 -0.000049731 0.000135149 -0.000178284 0.000137252 -0.000036740 -0.000244418 -0.000048564 -0.000019366 -0.000002965 -0.000101795 -0.000066093 0.000018495 -0.000042471 -0.000023559 0.000033886 0.000212660 -0.000009391 0.000105087 -0.000230348 0.000021061 -0.000113418 0.000042670 0.000086494 -0.000011310 -0.000001271 -0.000067438 -0.000002886 0.000040003 -0.000107942 0.000026528 -0.000037025 -0.000113823 0.000032794 0.000025568 -0.000037019 0.000006403 -0.000012989 -0.000043667 0.000003919 0.000010520 0.000021291 0.000010530 -0.000038928 0.000008651 -0.000008605 0.000023203 0.000005813 -0.000014278 0.000041581 -0.000069847 0.000022140 0.000039314 -0.000050272 122.10300000000001 AuxInfo=1/0/N:2,10,4,8,3,9,6,5,7,1/CRV:2.3,4.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s8;s9;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000122569 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:2,10,4,8,3,9,6,5,7,1/CRV:2.3,4.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s8;s9;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10342.inp" -scrdir="/scratch/" chk=000122569-Freq.chk nprocshared=8 mem=21GB #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 000122569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 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| 0.000354 0.000105 0.014116 0.004696 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.149902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 499.8925741975 122 284 122 36 36 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 0 122.10300000000001 AuxInfo=1/0/N:2,10,4,8,3,9,6,5,7,1/CRV:2.3,4.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s8;s9;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516094 0.000000 3.082987 1.562132 0.000000 4.852397 1.560392 2.480195 0.000000 2.453900 2.413069 1.524292 2.406980 0.000000 3.745838 2.420773 2.422685 1.525411 1.413788 0.000000 1.399371 3.796200 2.648868 3.757323 1.420126 2.463721 0.000000 4.272795 3.794008 3.763613 2.648273 2.462138 1.410859 2.873458 0.000000 2.460209 4.782136 3.903312 4.323691 2.440227 2.813447 1.426947 2.464950 0.000000 3.747374 4.773831 4.323121 3.892233 2.812132 2.424757 2.465274 1.417274 1.410992 0.000000 4.836670 1.106065 2.187899 2.188336 2.907253 2.910079 4.165414 4.155155 5.104103 5.092646 0.000000 5.315540 1.104257 2.234131 2.234740 3.357525 3.367279 4.722629 4.724815 5.766316 5.759638 1.787019 0.000000 3.329207 2.216112 1.111112 3.012672 2.182876 3.049993 3.099653 4.334120 4.364328 4.847062 3.071971 2.446664 0.000000 2.978195 2.225592 1.108273 3.411720 2.214385 3.295966 2.957312 4.558630 4.311592 4.943616 2.399959 2.791167 1.783520 0.000000 5.720594 2.232729 3.419539 1.105198 3.289014 2.207804 4.563127 2.943832 4.948097 4.295872 2.418592 2.796085 4.058692 4.210073 0.000000 5.361738 2.211496 2.997303 1.109592 3.011684 2.172315 4.298395 3.096454 4.822836 4.340077 3.073770 2.449679 3.143808 4.043109 1.779849 0.000000 5.368114 4.331710 4.610597 2.945042 3.458453 2.189107 3.968781 1.095329 3.457360 2.189787 4.648824 5.168593 5.162431 5.453399 2.898793 3.250814 0.000000 2.700003 5.816653 4.820578 5.420118 3.437827 3.910943 2.187262 3.454448 1.097546 2.176699 6.101856 6.792884 5.216885 5.095632 6.034101 5.898837 4.357551 0.000000 4.623494 5.808727 5.418925 4.812682 3.908635 3.423191 3.450575 2.180519 2.165988 1.096611 6.088723 6.787679 5.924687 6.026447 5.080692 5.199847 2.521599 2.488459 0.000000 1.015336 5.518761 4.098297 5.780146 3.374316 4.566311 2.106888 4.870462 2.675757 4.077920 5.801472 6.330604 4.301822 3.943181 6.616015 6.277245 5.950780 2.483710 4.780306 0.000000 1.014799 4.278095 2.753772 4.919301 2.673314 4.078720 2.108039 4.870779 3.381448 4.568845 4.598758 4.937552 2.876690 2.410562 5.834135 5.406647 5.952139 3.711544 5.516622 1.744598 0.000000 C9H11N 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 0 122.10300000000001 AuxInfo=1/0/N:2,10,4,8,3,9,6,5,7,1/CRV:2.3,4.3,6.3,7.3,8.3,9.3/rA:21NCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s5;s6;s7;s8s9;s2;s2;s3;s3;s4;s4;s8;s9;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0418196 1.3514277 0.8308041 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= 3403 NPrTT= 17263 LenC2= 3322 LenP2D= 12076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.67D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -403.572636165913 -403.636395820623 -0.063759654710 -403.759272910258 -0.122877089635 -403.758365946983 0.000906963275 -403.767619934969 -0.009253987986 -403.767853292102 -0.000233357133 -403.767858870043 -0.000005577941 -403.767860246115 -0.000001376072 -403.767984892953 -0.000124646838 -403.767985017451 -0.000000124498 -403.767985040584 -0.000000023133 -403.767985084881 -0.000000044297 -403.767985091857 -0.000000006977 -403.767985091919 -0.000000000061 -403.767985091950 -0.000000000031 -403.767985091941 0.000000000008 -403.767985092 16 4.016072116050e+02 -1.937757431027e+03 6.324896601326e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29214521. IVT= 65156 IEndB= 65156 NGot= 2818572288 MDV= 2790355877 LenX= 2790355877 LenY= 2790340552 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= 7503 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29213735. 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= 7503 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= 4.69D-15 1.52D-09 XBig12= 2.49D+02 1.02D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.69D-15 1.52D-09 XBig12= 4.85D+01 1.24D+00. 63 vectors produced by pass 2 Test12= 4.69D-15 1.52D-09 XBig12= 1.92D-01 6.11D-02. 63 vectors produced by pass 3 Test12= 4.69D-15 1.52D-09 XBig12= 4.39D-05 8.31D-04. 34 vectors produced by pass 4 Test12= 4.69D-15 1.52D-09 XBig12= 1.01D-08 1.00D-05. 3 vectors produced by pass 5 Test12= 4.69D-15 1.52D-09 XBig12= 4.61D-13 7.98D-08. 2 vectors produced by pass 6 Test12= 4.69D-15 1.52D-09 XBig12= 3.93D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.452 1.985 119.948 1.900 -0.583 55.399 216.320 12.971 241.680 5.844 -1.972 87.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT436.900S 2017-08-26T18:03:43.000+02:00 -13.99844 -9.93619 -9.89495 -9.89123 -9.89063 -9.88858 -9.88854 -9.88659 -9.88456 -9.87755 -0.82997 -0.76681 -0.71694 -0.65753 -0.63368 -0.61275 -0.53856 -0.51727 -0.51103 -0.46505 -0.44644 -0.41425 -0.40590 -0.39237 -0.36044 -0.35009 -0.34663 -0.32664 -0.30138 -0.29740 -0.28984 -0.28535 -0.28271 -0.25226 -0.19386 -0.15982 -0.01419 -0.00305 0.05730 0.09051 0.10289 0.11024 0.11796 0.12351 0.14423 0.15082 0.15818 0.16655 0.17319 0.17951 0.19293 0.20186 0.21921 0.22720 0.23067 0.24711 0.26710 0.28055 0.28818 0.29375 0.31002 0.31969 0.33259 0.34325 0.34593 0.35429 0.37208 0.37726 0.38959 0.40064 0.40720 0.41693 0.42008 0.43784 0.44261 0.45900 0.46472 0.48059 0.51223 0.52454 0.54780 0.56140 0.57422 0.59430 0.61931 0.64749 0.67483 0.72577 0.73090 0.75683 0.80098 0.82785 0.91621 0.93085 0.95608 0.96908 0.97392 0.98125 1.03271 1.06162 1.09020 1.10747 1.12919 1.15601 1.16586 1.19684 1.21950 1.25007 1.32033 1.41141 1.44042 1.47019 22.31784 22.55615 22.58520 22.61791 22.64234 22.67892 22.70188 22.73046 22.82142 31.50360 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 N C C C C C C C C C H H H H H H H H H H H -0.698690 -0.446808 -0.543093 -0.549573 0.128225 0.335494 0.291265 -0.477869 -0.426839 -0.199309 0.221945 0.214304 0.223730 0.209410 0.222131 0.221407 0.236133 0.209744 0.214463 0.301527 0.312402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.084761 -0.010559 -0.109952 -0.106035 0.128225 0.335494 0.291265 -0.241735 -0.217095 0.015154 0.00000 -4.28702488e-02 -8.16091553e-01 3.59187741e-02 1.22452192e+02 1.98485150e+00 1.19947546e+02 1.89981475e+00 -5.82705371e-01 5.53986720e+01 -10.7932 -0.0008 -0.0006 -0.0006 4.1724 13.6131 137.6047 153.0389 225.1104 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 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