Gaussian 09 GINC-KIMIK2019 CBGUSER 000264302 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.1311 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,10,13,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.1,13.2/rA:21N2N1C3C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s1s3;s1;s3;s5s6;s3;s4;s5;s8;s9s11;s2s10;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29585.inp" -scrdir="/scratch/" chk=000264302.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 000264302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 4 5 13 4 6 8 9 7 10 7 14 15 11 16 12 17 13 18 19 12 20 21 1.3917 1.333 1.1554 1.4244 1.4302 1.4286 1.4336 1.4363 1.5122 1.3712 1.091 1.0885 1.3726 1.0895 1.3712 1.0912 1.4509 1.1245 1.1197 1.4275 1.0895 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 1 1 3 1 1 7 3 3 7 5 5 6 3 3 11 4 4 12 5 5 5 13 13 18 8 8 12 9 9 11 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 6 8 8 3 9 9 7 10 10 7 14 14 6 15 15 11 16 16 12 17 17 13 18 19 18 19 19 12 20 20 11 21 21 118.4633 117.9898 118.9413 123.0688 121.6734 118.4777 119.8489 123.2126 116.1922 120.5794 119.9014 118.9999 121.0988 118.7591 119.5639 121.6757 120.2102 118.7318 121.058 119.5561 118.2959 122.148 112.7126 109.9783 109.0223 109.6571 110.3441 104.8293 120.6553 120.8056 118.5391 120.7883 120.665 118.5467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 2 2 13 13 10 10 14 14 -1 -2 180.5676 estimate D2E/DX2|estimate D2E/DX2 180.174 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 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 1 1 3 3 1 1 10 10 1 1 1 7 7 7 3 3 14 14 3 3 16 16 4 4 17 17 8 8 20 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 3 9 7 10 1 9 1 9 7 14 7 14 11 16 11 16 12 17 12 17 6 15 6 15 13 18 19 13 18 19 5 15 5 15 12 20 12 20 11 21 11 21 9 21 9 21 0.1156 -179.9739 0.0258 178.5845 -0.0727 -179.9821 179.8744 -0.0349 -0.1145 179.8687 179.9406 -0.0761 0.0259 -179.9259 179.9702 0.0185 -179.8803 0.0278 0.0319 179.94 -0.2105 -179.7969 -178.7083 1.7053 136.9134 14.2171 -100.2012 -44.4872 -167.1835 78.3982 0.2474 179.8247 -179.7356 -0.1583 -0.0134 -179.9701 179.9372 -0.0195 -0.0192 179.945 -179.9237 0.0406 0.0102 -179.9548 179.9678 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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= 4465 NPrTT= 23302 LenC2= 4165 LenP2D= 14803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.59D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.01632 0.01697 0.01769 0.01810 0.01930 0.01960 0.02016 0.02026 0.02082 0.02094 0.02131 0.02170 0.02273 0.02532 0.05979 0.07023 0.07912 0.08441 0.12597 0.15808 0.15997 0.16001 0.16005 0.16026 0.16123 0.16612 0.22004 0.22279 0.22391 0.23346 0.23710 0.24685 0.24879 0.26247 0.31081 0.31379 0.32636 0.34673 0.34694 0.34775 0.34846 0.34878 0.35110 0.35174 0.37139 0.38798 0.39517 0.39809 0.39986 0.42020 0.44134 0.48555 0.49549 0.51871 0.57520 1.19700 RFO step: Lambda=-3.83558426D-09. 1 2 3 0.00209532 0.00000368 0.00000000 0.00000256 0.00000009 0.00000009 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.62260 2.54646 2.25423 2.73976 2.70597 2.70715 2.70552 2.70926 2.89860 2.63794 2.07143 2.06701 2.63903 2.07241 2.64002 2.06784 2.77856 2.09094 2.09098 2.70795 2.06991 2.07012 2.06561 2.04869 2.08183 2.15267 2.13286 2.06905 2.08128 2.15295 1.99117 2.13906 2.09207 2.08735 2.10376 2.07419 2.09317 2.11582 2.09977 2.07948 2.10394 2.09795 2.05634 2.12889 2.00869 1.89396 1.89335 1.90598 1.90589 1.84935 2.10048 2.09730 2.08541 2.10507 2.09407 2.08404 3.14055 3.14154 -0.00028 -3.14157 -0.00053 3.13996 0.00093 -3.14096 -3.14088 0.00041 -0.00079 3.14096 3.14103 -0.00040 -0.00009 3.14136 3.14127 -0.00047 3.14099 -0.00075 -0.00031 3.14113 0.00065 -3.14123 -3.13974 0.00157 -3.14122 1.00091 -1.00076 -0.00073 -2.14178 2.13973 0.00006 -3.14125 3.14149 0.00018 -0.00032 3.14157 3.14141 0.00012 -0.00010 3.14140 -3.14154 -0.00004 0.00042 -3.14107 -3.14146 0.00023 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00010 -0.00010 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 0.00007 0.00010 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00027 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00008 0.00028 0.00035 -0.00387 -0.00390 -0.00395 -0.00411 -0.00414 -0.00420 0.00000 -0.00007 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00005 -0.00003 0.00004 0.00017 -0.00011 -0.00004 -0.00011 -0.00018 0.00011 -0.00015 0.00014 0.00005 0.00008 0.00001 0.00005 -0.00006 -0.00002 -0.00002 0.00002 0.00013 0.00021 -0.00015 -0.00007 -0.00009 -0.00001 -0.00001 0.00006 -0.00021 -0.00020 -0.00022 -0.00027 -0.00027 -0.00029 0.00008 0.00000 0.00005 -0.00003 -0.00001 0.00003 -0.00006 -0.00001 0.00007 0.00007 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00010 -0.00008 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00002 0.00004 -0.00005 -0.00009 -0.00004 0.00006 0.00010 -0.00006 0.00005 -0.00001 -0.00004 0.00005 0.00000 -0.00004 0.00004 -0.00006 0.00006 0.00019 -0.00012 -0.00006 -0.00037 -0.00019 0.00012 -0.00016 0.00015 0.00005 0.00006 0.00002 0.00004 -0.00006 -0.00002 -0.00003 0.00001 0.00014 0.00021 -0.00016 -0.00008 -0.00007 0.00007 0.00027 0.00041 -0.00407 -0.00410 -0.00417 -0.00438 -0.00442 -0.00448 0.00007 -0.00007 0.00006 -0.00009 -0.00002 0.00003 -0.00006 -0.00001 0.00008 0.00006 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00002 2.62259 2.54649 2.25422 2.73981 2.70595 2.70713 2.70550 2.70925 2.89860 2.63794 2.07143 2.06701 2.63905 2.07241 2.64004 2.06783 2.77857 2.09092 2.09101 2.70791 2.06991 2.07012 2.06561 2.04867 2.08183 2.15269 2.13286 2.06906 2.08126 2.15293 1.99128 2.13898 2.09207 2.08737 2.10375 2.07422 2.09317 2.11579 2.09978 2.07950 2.10390 2.09796 2.05638 2.12884 2.00859 1.89392 1.89341 1.90608 1.90583 1.84939 2.10047 2.09726 2.08545 2.10507 2.09403 2.08408 3.14049 3.14161 -0.00009 3.14149 -0.00059 3.13958 0.00075 -3.14084 -3.14105 0.00055 -0.00074 3.14102 3.14106 -0.00036 -0.00015 3.14134 3.14123 -0.00046 3.14113 -0.00054 -0.00047 3.14105 0.00057 -3.14115 -3.13948 0.00198 3.13789 0.99681 -1.00494 -0.00511 -2.14619 2.13525 0.00013 -3.14132 3.14155 0.00010 -0.00034 -3.14159 3.14135 0.00010 -0.00002 3.14146 -3.14153 -0.00005 0.00044 -3.14105 -3.14150 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.012400 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.359288e-08 Optimization completed on the basis of negligible forces. -- 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 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 4 5 13 4 6 8 9 7 10 7 14 15 11 16 12 17 13 18 19 12 20 21 1.3878 1.3475 1.1929 1.4498 1.4319 1.4326 1.4317 1.4337 1.5339 1.3959 1.0962 1.0938 1.3965 1.0967 1.397 1.0943 1.4704 1.1065 1.1065 1.433 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 6 1 1 3 1 1 7 3 3 7 5 5 6 3 3 11 4 4 12 5 5 5 13 13 18 8 8 12 9 9 11 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 6 8 8 3 9 9 7 10 10 7 14 14 6 15 15 11 16 16 12 17 17 13 18 19 18 19 19 12 20 20 11 21 21 118.3507 117.3812 119.2799 123.3389 122.2038 118.5476 119.2486 123.355 114.0858 122.5591 119.8666 119.5966 120.5368 118.8426 119.9299 121.2275 120.3078 119.1452 120.547 120.2036 117.8198 121.9766 115.0893 108.5157 108.4811 109.2048 109.1992 105.9597 120.3484 120.1666 119.485 120.6116 119.9816 119.4068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 2 13 10 14 -1 179.9405 -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 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 1 1 3 3 1 1 10 10 1 1 1 7 7 7 3 3 14 14 3 3 16 16 4 4 17 17 8 8 20 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 3 9 7 10 1 9 1 9 7 14 7 14 11 16 11 16 12 17 12 17 6 15 6 15 13 18 19 13 18 19 5 15 5 15 12 20 12 20 11 21 11 21 9 21 9 -0.0161 180.001 -0.0303 179.9062 0.0534 -179.9639 -179.9594 0.0234 -0.0453 179.9637 179.968 -0.023 -0.0052 179.9867 179.9812 -0.0268 179.9654 -0.043 -0.018 179.9736 0.0371 -179.979 -179.8941 0.0898 180.0212 57.3481 -57.3396 -0.0417 -122.7148 122.5975 0.0033 -179.9803 179.9942 0.0106 -0.0185 -180.0016 179.9897 0.0066 -0.0056 179.9888 -179.9968 -0.0024 0.0243 -179.9701 -179.9926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:11,12,8,9,6,7,10,13,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.1,13.2/rA:21N2N1C3C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s1s3;s1;s3;s5s6;s3;s4;s5;s8;s9s11;s2s10;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.593544 0.000000 2.459165 5.858861 0.000000 1.391744 5.668542 1.424355 0.000000 1.332990 3.486537 2.775229 2.341399 0.000000 2.827435 4.962786 1.430210 2.446711 2.416179 0.000000 2.436600 3.699008 2.425035 2.783077 1.436253 1.371164 0.000000 3.745632 7.211589 1.428606 2.457453 4.202009 2.513196 3.750089 0.000000 2.427947 6.901032 2.473195 1.433619 3.641720 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15974 0.83028 0.88651 0.75490 0.93820 1.12393 0.86933 -0.08908 0.27205 0.28223 1.16035 0.82966 0.94744 0.72410 0.94988 0.85697 0.94112 0.18253 0.20542 0.18581 1.17432 0.81388 0.75907 0.39484 0.92684 0.90757 0.79313 -0.14518 -0.20068 0.15876 1.17436 0.81382 0.76507 0.40303 0.87234 0.92108 0.79548 0.09115 0.05177 0.20881 1.17440 0.81405 0.76824 0.36865 0.88385 0.89304 0.78585 -0.10274 0.09155 0.19843 1.17438 0.81398 0.75829 0.52892 0.93187 0.92795 0.75982 0.01405 0.16293 0.22416 1.17433 0.81404 0.75334 0.51869 0.94672 0.90651 0.78558 0.08662 0.10400 0.20815 1.17435 0.81402 0.75436 0.53331 0.91373 0.93504 0.78236 0.06229 0.18314 0.23399 1.17438 0.81400 0.75723 0.52792 0.92291 0.92617 0.77334 0.01725 0.19458 0.21673 1.17418 0.81418 0.72476 0.69082 0.86622 0.95283 0.90203 0.07202 0.21356 0.13765 1.17438 0.81411 0.75540 0.52942 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0.000000 2.484478 6.036784 0.000000 1.387818 5.929122 1.449820 0.000000 1.347527 3.592569 2.800669 2.349039 0.000000 2.849652 4.997219 1.431936 2.462114 2.436184 0.000000 2.448614 3.638623 2.447431 2.794932 1.433681 1.395940 0.000000 3.771943 7.411754 1.432564 2.487127 4.231192 2.521403 3.780100 0.000000 2.423812 7.238314 2.485985 1.431699 3.650383 3.773350 4.226618 2.849982 0.000000 2.419846 2.663236 4.332768 3.715306 1.533875 3.863691 2.602917 5.761277 4.839112 0.000000 4.234381 8.456716 2.453912 2.846992 5.036722 3.784279 4.900259 1.396516 2.458456 6.506922 0.000000 3.703387 8.379138 2.843479 2.452329 4.800879 4.274085 5.078525 2.454777 1.397040 6.115803 1.432985 0.000000 3.727240 1.192886 5.174900 4.882701 2.535225 4.327198 2.931505 6.591566 6.137105 1.470351 7.529992 7.332574 0.000000 3.945800 5.457438 2.191448 3.462671 3.439939 1.096156 2.169132 2.771374 4.669535 4.766447 4.158671 4.937677 4.987173 0.000000 3.420470 2.937691 3.449813 3.887713 2.194704 2.174460 1.093814 4.688764 5.319213 2.826035 5.895250 6.156698 2.567355 2.519976 0.000000 4.664402 7.758930 2.187514 3.478323 4.896231 2.763955 4.149881 1.096673 3.946653 6.423062 2.170189 3.453753 7.068914 2.561216 4.884602 0.000000 2.617690 7.439329 3.465795 2.170121 3.960807 4.630466 4.832288 3.943991 1.094252 4.870086 3.463485 2.183630 6.279039 5.603721 5.897195 5.040626 0.000000 2.674242 3.202669 4.780998 3.994833 2.157547 4.474738 3.315122 6.170762 4.950607 1.106479 6.793960 6.269985 2.111056 5.410692 3.597758 6.899433 4.832725 0.000000 2.673643 3.202627 4.778795 3.993324 2.157110 4.472910 3.314077 6.168081 4.949236 1.106498 6.791333 6.267994 2.111000 5.408776 3.597159 6.896486 4.832200 1.766893 0.000000 5.329386 9.484241 3.449225 3.942211 6.112874 4.681218 5.887146 2.165045 3.442212 7.594311 1.095350 2.190516 8.587651 4.877471 6.838068 2.504326 4.362316 7.880809 7.877955 0.000000 4.585204 9.363519 3.938835 3.446770 5.771463 5.369547 6.146622 3.439006 2.163633 7.002465 2.189756 1.095462 8.283661 6.017171 7.230947 4.349281 2.524037 7.079920 7.078125 2.509992 0.000000 2.6062024 0.4334418 0.3724966 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= 142 142 142 143 143 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4151 LenP2D= 14718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.83D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -532.576753449859 -532.591508361367 -0.014754911508 -532.662676140704 -0.071167779337 -532.521016631496 0.141659509208 -532.727940728679 -0.206924097184 -532.735276200999 -0.007335472320 -532.735527464663 -0.000251263664 -532.735578646368 -0.000051181704 -532.735579989677 -0.000001343309 -532.735540305986 0.000039683690 -532.735540128703 0.000000177284 -532.735540488595 -0.000000359893 -532.735540562403 -0.000000073807 -532.735540581478 -0.000000019076 -532.735540584027 -0.000000002549 -532.735540584090 -0.000000000063 -532.735540584092 -0.000000000001 -532.735540584108 -0.000000000017 -532.735540584 18 5.304976102952e+02 -2.579804421483e+03 8.455838090960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57231299e+00 3.20801572e-01 6.45734603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.006876814 -0.009361499 0.001576470 0.058522219 0.027542330 -0.055658297 -0.004559788 0.008832662 -0.003696295 0.006378828 -0.012814523 0.005524472 -0.001882882 0.004160448 -0.001764966 -0.015347796 0.004995948 -0.003883656 0.015009617 -0.004898755 0.004139328 0.011222652 0.012566551 -0.002057804 0.020223287 -0.002168128 0.004072552 0.001997668 -0.015439275 0.017506236 -0.013959762 -0.010136846 0.000762132 -0.019016642 0.000707893 -0.003472634 -0.045924245 -0.022909738 0.049928682 -0.000542626 0.003296766 -0.001036066 0.002882493 0.002656757 -0.000737112 -0.001769183 0.004318337 -0.001643495 0.001596555 -0.001236610 0.000658073 -0.003636705 0.011504205 -0.003003257 0.001243641 -0.000271611 -0.006678988 -0.003671849 0.001666959 -0.001151233 -0.001888668 -0.003011870 0.000615858 0.058522219 0.015779985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.742283769386 -532.742317614711 -0.000033845325 -532.742317780779 -0.000000166068 -532.742317735771 0.000000045009 -532.742317940393 -0.000000204622 -532.742317940897 -0.000000000504 -532.742317941175 -0.000000000278 -532.742317941214 -0.000000000039 -532.742317941219 -0.000000000004 -532.742317941 9 5.299961770217e+02 -2.565987800815e+03 8.389664810750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -14.021955 -14.010726 -9.970926 -9.957569 -9.955935 -9.955385 -9.937171 -9.936806 -9.928703 -9.925244 -9.924711 -9.924461 -9.918565 -0.884510 -0.844849 -0.789220 -0.749754 -0.733487 -0.685417 -0.678371 -0.592653 -0.581952 -0.557209 -0.502266 -0.477337 -0.466636 -0.451777 -0.432547 -0.416818 -0.406390 -0.398509 -0.378726 -0.376135 -0.371172 -0.329007 -0.323947 -0.317197 -0.308078 -0.301252 -0.296559 -0.287421 -0.241933 -0.222075 -0.220716 -0.098877 -0.062012 -0.034877 -0.022090 -0.012798 0.024940 0.071286 0.089948 0.099054 0.109785 0.117534 0.121648 0.126364 0.134947 0.145488 0.170097 0.178250 0.186430 0.191012 0.206658 0.210095 0.228062 0.238534 0.245407 0.246279 0.264375 0.269193 0.294671 0.296442 0.308998 0.313125 0.330069 0.338761 0.344323 0.348721 0.350189 0.355196 0.357964 0.363626 0.374684 0.378704 0.391843 0.401649 0.402806 0.418352 0.434342 0.444491 0.445243 0.463307 0.476643 0.483291 0.493334 0.519738 0.529592 0.561078 0.582250 0.608406 0.613992 0.617811 0.636418 0.656541 0.663802 0.681460 0.714023 0.736380 0.740804 0.788652 0.810667 0.869470 0.907081 0.918434 0.932545 0.952779 0.963802 0.971552 1.011475 1.026044 1.067512 1.089044 1.120721 1.139304 1.184592 1.200251 1.279118 1.313194 1.359445 1.394606 1.446710 1.471190 22.269774 22.445604 22.493526 22.528920 22.556203 22.565109 22.639536 22.655988 22.669735 22.734511 22.758476 31.482134 31.549328 22.047846 22.045326 15.955894 15.949264 15.953784 15.955565 15.953652 15.954186 15.953859 15.954499 15.955877 15.956021 15.954236 1.807506 2.213218 1.552851 1.668568 1.542919 1.656027 1.681163 1.553608 1.655635 1.396852 1.425796 1.286474 1.282740 1.391475 0.961431 1.352460 1.366598 1.420601 1.340161 1.022057 1.356655 1.457135 1.473991 1.149908 1.956066 1.502212 1.327757 1.242871 1.204151 1.280914 1.878281 1.510790 1.487600 1.477757 1.821741 1.762035 1.667293 1.322806 1.203730 1.354166 1.827078 1.186917 1.271824 1.287330 1.239559 1.337572 1.198010 1.235157 1.621055 1.621030 0.970079 1.288534 1.300398 1.361685 1.695181 1.309138 1.294483 1.754882 1.359113 2.067973 1.554454 1.338697 2.003929 1.650155 1.622989 1.355096 1.598104 2.162812 1.409545 1.753078 1.288253 1.758351 2.250837 1.528437 2.190556 2.100525 1.869058 2.265345 1.551813 1.597057 1.451197 2.176982 1.858558 1.500989 2.826387 2.475924 2.274348 2.153626 1.849720 3.314072 2.113671 2.543674 2.072831 2.283099 2.341855 2.301390 2.122414 2.233076 3.789521 2.808549 2.966726 2.997134 2.938347 2.939630 3.042267 2.854004 3.305372 2.901895 2.579505 2.825927 2.702975 2.778459 2.782657 2.608027 2.714716 3.473651 3.129733 2.883742 3.250070 3.776905 57.411720 57.412983 57.413944 57.410211 57.400115 57.406126 57.394442 57.389940 57.398148 57.392496 57.378948 80.060887 80.067670 5.299961770217D+02 PT1599.100S 2018-02-27T04:27:37.000+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 N N C C C C C C C C C C C H H H H H H H H -0.028091 0.016723 0.417459 -0.096914 0.124677 -0.296354 -0.297986 -0.386605 -0.324500 -0.548254 -0.246939 -0.214779 -0.152179 0.249755 0.254010 0.239968 0.267979 0.280907 0.266737 0.236010 0.238374 0.00000 -9.95538 -9.93717 -9.93681 -9.92870 -9.92524 -9.92471 -9.92446 -9.91857 -0.88451 -0.84485 -0.78922 -0.74975 -0.73349 -0.68542 -0.67837 -0.59265 -0.58195 -0.55721 -0.50227 -0.47734 -0.46664 -0.45178 -0.43255 -0.41682 -0.40639 -0.39851 -0.37873 -0.37614 -0.37117 -0.32901 -0.32395 -0.31720 -0.30808 -0.30125 -0.29656 -0.28742 -0.24193 -0.22208 -0.22072 -0.09888 -0.06201 -0.03488 -0.02209 -0.01280 0.02494 0.07129 0.08995 0.09905 0.10979 0.11753 0.12165 0.12636 0.13495 0.14549 0.17010 0.17825 0.18643 0.19101 0.20666 0.21009 0.22806 0.23853 0.24541 0.24628 0.26438 0.26919 0.29467 0.29644 0.30900 0.31313 0.33007 0.33876 0.34432 0.34872 0.35019 0.35520 0.35796 0.36363 0.37468 0.37870 0.39184 0.40165 0.40281 0.41835 0.43434 0.44449 0.44524 0.46331 0.47664 0.48329 0.49333 0.51974 0.52959 0.56108 0.58225 0.60841 0.61399 0.61781 0.63642 0.65654 0.66380 0.68146 0.71402 0.73638 0.74080 0.78865 0.81067 0.86947 0.90708 0.91843 0.93254 0.95278 0.96380 0.97155 1.01147 1.02604 1.06751 1.08904 1.12072 1.13930 1.18459 1.20025 1.27912 1.31319 1.35944 1.39461 1.44671 1.47119 22.26977 22.44560 22.49353 22.52892 22.55620 22.56511 22.63954 22.65599 22.66974 22.73451 22.75848 31.48213 31.54933 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 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 -14.02196 -14.01073 -9.97093 -9.95757 -9.95593 -9.95538 -9.93717 -9.93681 -9.92870 -9.92524 -9.92471 -9.92446 -9.91857 -0.88451 -0.84485 -0.78922 -0.74975 -0.73349 -0.68542 -0.67837 -0.59265 -0.58195 -0.55721 -0.50227 -0.47734 -0.46664 -0.45178 -0.43255 -0.41682 -0.40639 -0.39851 -0.37873 -0.37614 -0.37117 -0.32901 -0.32395 -0.31720 -0.30808 -0.30125 -0.29656 -0.28742 -0.24193 -0.22208 -0.22072 -0.09888 -0.06201 -0.03488 -0.02209 -0.01280 0.02494 0.07129 0.08995 0.09905 0.10979 0.11753 0.12165 0.12636 0.13495 0.14549 0.17010 0.17825 0.18643 0.19101 0.20666 0.21009 0.22806 0.23853 0.24541 0.24628 0.26438 0.26919 0.29467 0.29644 0.30900 0.31313 0.33007 0.33876 0.34432 0.34872 0.35019 0.35520 0.35796 0.36363 0.37468 0.37870 0.39184 0.40165 0.40281 0.41835 0.43434 0.44449 0.44524 0.46331 0.47664 0.48329 0.49333 0.51974 0.52959 0.56108 0.58225 0.60841 0.61399 0.61781 0.63642 0.65654 0.66380 0.68146 0.71402 0.73638 0.74080 0.78865 0.81067 0.86947 0.90708 0.91843 0.93254 0.95278 0.96380 0.97155 1.01147 1.02604 1.06751 1.08904 1.12072 1.13930 1.18459 1.20025 1.27912 1.31319 1.35944 1.39461 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15973 0.83029 0.88354 0.76987 0.93440 1.10340 0.89180 -0.12138 0.27241 0.28557 1.16044 0.82961 0.95303 0.75517 0.94695 0.92616 0.83479 0.18924 0.20050 0.22472 1.17435 0.81390 0.75831 0.40858 0.92548 0.89219 0.79519 -0.15051 -0.17669 0.13781 1.17438 0.81383 0.76524 0.40339 0.87577 0.90504 0.79862 0.08431 0.08106 0.19855 1.17443 0.81402 0.76799 0.39588 0.87424 0.88346 0.78769 -0.09204 0.10069 0.20434 1.17441 0.81399 0.75763 0.54429 0.92615 0.91262 0.76358 0.01639 0.16355 0.22375 1.17436 0.81402 0.75202 0.54765 0.94312 0.89459 0.78586 0.08411 0.11491 0.20806 1.17438 0.81405 0.75349 0.55242 0.90958 0.91696 0.78662 0.05522 0.18747 0.23602 1.17440 0.81401 0.75663 0.54232 0.91701 0.91298 0.77873 0.00729 0.19016 0.22121 1.17420 0.81416 0.72872 0.66876 0.85026 0.90426 0.95915 0.06400 0.14201 0.19047 1.17442 0.81414 0.75531 0.53955 0.94208 0.88668 0.77401 0.14566 0.00948 0.20546 1.17443 0.81414 0.75704 0.53862 0.93244 0.89666 0.77077 0.06196 0.06766 0.20451 1.17465 0.81376 0.78719 0.33182 0.87095 0.85033 0.78153 0.15969 0.16033 0.20982 0.51411 0.23797 0.51134 0.22936 0.51469 0.24788 0.51196 0.22417 0.49917 0.22075 0.49916 0.22078 0.51530 0.25155 0.51504 0.24991 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 N C C C C C C C C C C C H H H H H H H H -0.009646 -0.020624 0.421402 -0.100188 0.089299 -0.296365 -0.318698 -0.386211 -0.314748 -0.495972 -0.246798 -0.218238 -0.140080 0.247924 0.259301 0.237430 0.263869 0.280078 0.280058 0.233151 0.235056 0.00000 -1.60674975e+00 -2.20268829e-01 -9.32816656e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0840 -0.5599 -0.2371 4.1290 -83.9884 -71.7411 -76.0743 -9.6801 2.5954 -3.7627 -6.7205 5.5268 1.1937 -9.6801 2.5954 -3.7627 -164.8890 -32.5505 -20.1562 -23.9902 -71.4690 -6.2280 8.4970 -11.1760 -13.3339 6.0059 -3566.1646 -563.2308 -184.4683 -441.1516 -64.9340 -206.0974 50.4211 -85.0760 80.1588 -648.1667 -552.8853 -127.8929 -7.6313 -38.4435 -70.6838 0 -532.7423179 7.243E-9 8.356E-6 -4.9965098,4.1090515,0.8874583,-7.1969003,1.9296146,-2.7974609 C01 [X(C11H8N2)] -1.6067497 -0.2202688 -0.0932817 @ -0.000020071 -0.000004068 -0.000008190 -0.000008399 -0.000005330 -0.000003777 -0.000009854 0.000014568 -0.000014886 0.000008661 -0.000011577 0.000028114 0.000014285 0.000011258 -0.000000188 -0.000004967 -0.000005047 -0.000003774 0.000002164 -0.000007659 0.000003082 0.000013854 0.000003588 0.000004286 0.000013788 0.000001446 -0.000006443 0.000003785 0.000004736 0.000006737 -0.000005002 -0.000016059 0.000010745 -0.000011572 0.000012121 -0.000001645 0.000007712 0.000005058 -0.000015605 -0.000000146 -0.000000249 -0.000000303 -0.000001162 -0.000000158 -0.000002306 -0.000004198 -0.000002099 0.000001304 -0.000004579 0.000000386 0.000004109 0.000003525 -0.000003458 -0.000005707 -0.000002315 0.000000344 -0.000005470 0.000001065 0.000003703 0.000002434 0.000003426 -0.000001505 0.000007485 160.1311 AuxInfo=1/0/N:11,12,8,9,6,7,10,13,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.1,13.2/rA:21N2N1C3C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s1s3;s1;s3;s5s6;s3;s4;s5;s8;s9s11;s2s10;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000264302 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H8N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,10,13,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.1,13.2/rA:21N2N1C3C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s1s3;s1;s3;s5s6;s3;s4;s5;s8;s9s11;s2s10;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17629.inp" -scrdir="/scratch/" chk=000264302-Freq.chk nprocshared=4 mem=3GB #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 000264302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000136 0.000029 0.003959 0.001559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.282037e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.2828370260 146 344 146 44 44 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 0 160.1311 AuxInfo=1/0/N:11,12,8,9,6,7,10,13,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.1,13.2/rA:21N2N1C3C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s1s3;s1;s3;s5s6;s3;s4;s5;s8;s9s11;s2s10;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856538 0.000000 2.484478 6.036784 0.000000 1.387818 5.929123 1.449820 0.000000 1.347527 3.592569 2.800669 2.349040 0.000000 2.849651 4.997219 1.431936 2.462114 2.436184 0.000000 2.448613 3.638624 2.447431 2.794932 1.433681 1.395940 0.000000 3.771942 7.411755 1.432564 2.487127 4.231192 2.521403 3.780100 0.000000 2.423812 7.238315 2.485985 1.431698 3.650383 3.773351 4.226618 2.849982 0.000000 2.419847 2.663236 4.332769 3.715306 1.533875 3.863691 2.602916 5.761277 4.839112 0.000000 4.234380 8.456716 2.453911 2.846992 5.036721 3.784278 4.900258 1.396516 2.458456 6.506922 0.000000 3.703387 8.379138 2.843479 2.452329 4.800879 4.274086 5.078525 2.454778 1.397040 6.115803 1.432986 0.000000 3.727240 1.192886 5.174899 4.882701 2.535225 4.327197 2.931504 6.591566 6.137105 1.470350 7.529991 7.332574 0.000000 3.945799 5.457438 2.191448 3.462671 3.439939 1.096156 2.169132 2.771374 4.669535 4.766447 4.158671 4.937677 4.987173 0.000000 3.420470 2.937692 3.449812 3.887713 2.194704 2.174460 1.093813 4.688764 5.319212 2.826035 5.895249 6.156698 2.567355 2.519976 0.000000 4.664402 7.758931 2.187514 3.478323 4.896232 2.763956 4.149882 1.096673 3.946653 6.423063 2.170189 3.453753 7.068914 2.561216 4.884602 0.000000 2.617690 7.439330 3.465796 2.170121 3.960807 4.630466 4.832287 3.943991 1.094252 4.870086 3.463486 2.183630 6.279039 5.603721 5.897194 5.040627 0.000000 2.674242 3.202669 4.780998 3.994833 2.157547 4.474738 3.315122 6.170762 4.950607 1.106479 6.793960 6.269985 2.111055 5.410691 3.597758 6.899433 4.832725 0.000000 2.673643 3.202628 4.778794 3.993324 2.157110 4.472910 3.314077 6.168081 4.949235 1.106498 6.791333 6.267994 2.111000 5.408775 3.597159 6.896486 4.832200 1.766893 0.000000 5.329385 9.484241 3.449225 3.942211 6.112874 4.681218 5.887146 2.165045 3.442212 7.594311 1.095351 2.190516 8.587650 4.877470 6.838068 2.504325 4.362317 7.880809 7.877954 0.000000 4.585203 9.363519 3.938835 3.446770 5.771462 5.369546 6.146621 3.439006 2.163633 7.002465 2.189756 1.095462 8.283660 6.017171 7.230946 4.349280 2.524037 7.079920 7.078124 2.509992 0.000000 C11H8N2 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 0 160.1311 AuxInfo=1/0/N:11,12,8,9,6,7,10,13,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,12.1,13.2/rA:21N2N1C3C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;s1s3;s1;s3;s5s6;s3;s4;s5;s8;s9s11;s2s10;s6;s7;s8;s9;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.6062025 0.4334419 0.3724966 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= 4465 NPrTT= 23302 LenC2= 4151 LenP2D= 14718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.83D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -532.594573913002 -532.597977160096 -0.003403247094 -532.669799964408 -0.071822804312 -532.530092856896 0.139707107512 -532.734847939919 -0.204755083023 -532.741822522674 -0.006974582755 -532.742163349670 -0.000340826996 -532.742220711338 -0.000057361668 -532.742225464817 -0.000004753478 -532.742294472879 -0.000069008062 -532.742294239064 0.000000233815 -532.742294606854 -0.000000367791 -532.742294673069 -0.000000066214 -532.742294693064 -0.000000019996 -532.742294695742 -0.000000002678 -532.742294695896 -0.000000000153 -532.742294695887 0.000000000009 -532.742294695885 0.000000000001 -532.742294696 18 5.299962856902e+02 -2.565987873355e+03 8.389664559431e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177097. 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= 10731 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= 6.80D-15 1.52D-09 XBig12= 5.11D+02 1.54D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.80D-15 1.52D-09 XBig12= 1.26D+02 3.01D+00. 63 vectors produced by pass 2 Test12= 6.80D-15 1.52D-09 XBig12= 7.47D-01 1.14D-01. 63 vectors produced by pass 3 Test12= 6.80D-15 1.52D-09 XBig12= 7.88D-04 4.90D-03. 49 vectors produced by pass 4 Test12= 6.80D-15 1.52D-09 XBig12= 1.41D-07 5.13D-05. 11 vectors produced by pass 5 Test12= 6.80D-15 1.52D-09 XBig12= 1.21D-11 3.99D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.52D-09 XBig12= 1.36D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.835 10.211 124.220 -0.042 0.006 53.868 404.917 33.839 282.909 -0.134 0.026 81.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT724.800S 2018-02-27T04:30:45.000+01:00 -14.02196 -14.01072 -9.97092 -9.95757 -9.95593 -9.95539 -9.93717 -9.93681 -9.92870 -9.92524 -9.92471 -9.92446 -9.91857 -0.88451 -0.84485 -0.78921 -0.74976 -0.73349 -0.68542 -0.67837 -0.59265 -0.58195 -0.55721 -0.50226 -0.47733 -0.46664 -0.45178 -0.43255 -0.41682 -0.40639 -0.39851 -0.37873 -0.37613 -0.37117 -0.32901 -0.32395 -0.31720 -0.30808 -0.30125 -0.29656 -0.28743 -0.24193 -0.22208 -0.22072 -0.09888 -0.06202 -0.03488 -0.02209 -0.01279 0.02494 0.07129 0.08995 0.09906 0.10978 0.11753 0.12164 0.12636 0.13494 0.14549 0.17008 0.17825 0.18643 0.19101 0.20663 0.21009 0.22803 0.23852 0.24541 0.24626 0.26440 0.26919 0.29464 0.29644 0.30901 0.31310 0.33008 0.33876 0.34435 0.34870 0.35020 0.35520 0.35796 0.36362 0.37466 0.37874 0.39185 0.40162 0.40284 0.41837 0.43436 0.44449 0.44527 0.46333 0.47662 0.48331 0.49335 0.51975 0.52960 0.56112 0.58228 0.60843 0.61401 0.61781 0.63643 0.65655 0.66378 0.68148 0.71403 0.73640 0.74083 0.78867 0.81066 0.86946 0.90708 0.91842 0.93254 0.95271 0.96380 0.97154 1.01146 1.02602 1.06752 1.08905 1.12067 1.13925 1.18461 1.20023 1.27907 1.31320 1.35941 1.39461 1.44673 1.47120 22.26977 22.44560 22.49353 22.52892 22.55620 22.56511 22.63953 22.65599 22.66973 22.73451 22.75847 31.48214 31.54933 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 N C C C C C C C C C C C H H H H H H H H -0.009647 -0.020645 0.421254 -0.100171 0.089365 -0.296318 -0.318741 -0.386231 -0.314730 -0.495953 -0.246773 -0.218239 -0.140058 0.247917 0.259326 0.237430 0.263880 0.280069 0.280056 0.233144 0.235066 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.009647 -0.020645 0.421254 -0.100171 0.089365 -0.048401 -0.059416 -0.148801 -0.050850 0.064172 -0.013629 0.016827 -0.140058 0.00000 -1.62435350e+00 9.69378968e-03 2.58005374e-04 2.05835303e+02 1.02110786e+01 1.24219898e+02 -4.17429146e-02 6.08083273e-03 5.38676892e+01 -15.8013 -9.3325 -0.4735 0.0002 0.0005 0.0007 14.8519 105.5933 108.7975 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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