Gaussian 09 GINC-KIMIK2028 CBGUSER 000078035 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 78.0522 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:s1;;s3;s1s4;s2s4;s5;s6;s1;s3;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-695.inp" -scrdir="/scratch/" chk=000078035.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078035 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 3 3 3 4 4 5 6 2 5 9 6 4 10 11 5 6 7 8 1.3439 1.3641 1.0123 1.3357 1.3467 1.0156 1.0155 1.3734 1.4078 1.081 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 4 4 10 3 3 5 1 1 4 2 2 4 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 5 9 9 6 10 11 11 5 6 6 4 7 7 4 8 8 113.8263 118.303 127.8708 103.1252 122.5231 122.6069 114.8701 127.4932 128.0254 104.4813 105.8625 121.5241 132.6134 112.7047 118.6659 128.6294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 2 2 9 9 1 1 10 10 11 11 3 3 6 6 3 3 5 5 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 2 2 5 5 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 6 4 7 4 7 4 8 5 6 5 6 1 7 1 7 2 8 2 8 0.0113 179.9906 -0.0202 179.9628 -179.9972 -0.0141 0.0021 -179.9748 -179.9481 -0.061 0.0594 179.9465 179.9276 -0.0528 0.0194 -179.961 -179.9215 0.0526 -0.014 179.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1072 LenP2D= 4342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 1.98D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02108 0.02128 0.02186 0.02250 0.02313 0.02346 0.02397 0.02397 0.12652 0.15997 0.16000 0.16004 0.16171 0.23264 0.24828 0.33412 0.35891 0.36194 0.39540 0.44710 0.45051 0.45510 0.46067 0.49848 0.54140 0.55879 0.60091 RFO step: Lambda=-4.59277669D-06 EMin= 2.10752030D-02 1 2 0.00077698 0.00000072 0.00000072 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.60364 2.63547 1.92078 2.59011 2.63885 1.91566 1.91572 2.66751 2.71817 2.05480 2.05821 1.97903 2.07524 2.22891 1.81202 2.10163 2.11686 2.06469 2.23679 2.21570 1.83069 1.84778 2.14136 2.29404 1.95525 2.08601 2.24192 -0.00006 -3.14150 0.00006 -3.14154 3.14149 -0.00011 0.00003 3.14156 3.14135 -0.00030 0.00025 -3.14140 3.14151 -0.00007 -0.00004 3.14157 -3.14154 0.00012 0.00000 -3.14152 0.00023 -0.00056 -0.00007 0.00004 0.00037 -0.00013 -0.00016 -0.00038 -0.00070 -0.00007 -0.00005 -0.00028 0.00000 0.00029 -0.00012 -0.00019 -0.00012 0.00031 0.00012 -0.00005 -0.00007 0.00036 -0.00018 -0.00018 0.00012 -0.00014 0.00002 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 0.00027 -0.00045 0.00007 0.00009 -0.00002 -0.00004 -0.00009 -0.00024 -0.00085 -0.00017 -0.00001 -0.00106 0.00060 0.00046 0.00083 -0.00057 -0.00050 0.00106 0.00008 -0.00037 0.00028 0.00057 -0.00037 -0.00019 -0.00062 0.00042 0.00020 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00060 -0.00074 -0.00023 0.00020 0.00110 -0.00033 -0.00036 -0.00086 -0.00109 -0.00004 -0.00013 -0.00006 -0.00112 0.00118 -0.00126 -0.00130 -0.00071 0.00201 0.00068 0.00015 -0.00083 0.00084 -0.00020 -0.00064 0.00131 -0.00139 0.00008 0.00011 -0.00001 -0.00012 -0.00009 0.00001 0.00005 -0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00006 0.00002 0.00008 0.00004 0.00000 -0.00007 -0.00002 -0.00009 0.00087 -0.00119 -0.00015 0.00029 0.00108 -0.00038 -0.00044 -0.00110 -0.00194 -0.00021 -0.00014 -0.00112 -0.00052 0.00165 -0.00043 -0.00187 -0.00121 0.00308 0.00077 -0.00022 -0.00055 0.00141 -0.00058 -0.00083 0.00069 -0.00097 0.00028 0.00010 -0.00002 -0.00011 -0.00008 0.00002 0.00005 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00003 0.00007 0.00003 -0.00001 -0.00009 -0.00001 -0.00009 2.60451 2.63428 1.92063 2.59040 2.63994 1.91528 1.91528 2.66641 2.71623 2.05459 2.05807 1.97791 2.07472 2.23056 1.81159 2.09976 2.11566 2.06777 2.23756 2.21549 1.83014 1.84919 2.14078 2.29321 1.95594 2.08504 2.24220 0.00004 -3.14152 -0.00005 3.14156 3.14151 -0.00006 -0.00002 3.14159 3.14136 -0.00029 0.00024 -3.14141 3.14158 -0.00004 0.00003 -3.14158 -3.14155 0.00002 -0.00001 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000695 0.000194 0.002456 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.319810e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 3 3 3 4 4 5 6 2 5 9 6 4 10 11 5 6 7 8 1.3778 1.3946 1.0164 1.3706 1.3964 1.0137 1.0138 1.4116 1.4384 1.0874 1.0892 -DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 5 1 4 4 10 3 3 5 1 1 4 2 2 4 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 5 9 9 6 10 11 11 5 6 6 4 7 7 4 8 8 113.3901 118.9026 127.7073 103.8213 120.4146 121.2872 118.2982 128.1589 126.9503 104.8908 105.8702 122.6908 131.439 112.0276 119.5198 128.4525 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 5 9 2 2 9 9 1 1 10 10 11 11 3 3 6 6 3 3 5 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 2 2 5 5 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 6 6 4 7 4 7 4 8 5 6 5 6 1 7 1 7 2 8 2 -0.0033 -179.9948 0.0035 180.0029 179.9941 -0.0065 0.0019 179.9983 179.9863 -0.017 0.0143 -179.9891 179.9952 -0.0042 -0.0021 -180.0014 -179.9971 0.0068 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 1 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:s1;;s3;s1s4;s2s4;s5;s6;s1;s3;s3;/rC:;;;;;;;;;;; 0.000000 1.343926 0.000000 3.500297 3.582910 0.000000 2.184340 2.284258 1.346724 0.000000 1.364112 2.268940 2.439604 1.373446 0.000000 2.098961 1.335746 2.476177 1.407817 2.198939 0.000000 2.138039 3.276851 2.937723 2.250587 1.080952 3.270800 0.000000 3.123915 2.082809 2.920287 2.247359 3.257843 1.080998 4.315524 0.000000 1.012328 2.030039 4.460927 3.173284 2.140343 3.054611 2.553677 4.024913 0.000000 4.249392 4.049522 1.015642 2.077486 3.351614 2.771541 3.941178 2.829153 5.247634 0.000000 4.007001 4.358356 1.015535 2.078207 2.739971 3.388706 2.856706 3.925105 4.876422 1.711838 0.000000 9.3833357 3.5833820 2.5931064 -9.89292 -0.96931 -0.83445 -0.73923 -0.69368 -0.55569 -0.54012 -0.50173 -0.45355 -0.42485 -0.38732 -0.38551 -0.34602 -0.28905 -0.22359 -0.21376 -0.15355 -0.00161 0.05612 0.07139 0.07263 0.10712 0.13267 0.15922 0.17515 0.19350 0.24010 0.25470 0.29396 0.29693 0.30807 0.33778 0.40189 0.40291 0.40769 0.42428 0.45501 0.47173 0.51209 0.51242 0.53757 0.53775 0.58780 0.58954 0.64427 0.73699 0.74597 0.80155 0.83590 0.90440 0.91460 0.92751 1.04106 1.11702 1.13711 1.20540 1.32521 1.39960 1.44605 22.33282 22.59053 22.70341 31.39002 31.50110 31.51623 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 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 -14.05064 -14.00235 -13.99511 -9.92653 -9.90997 -9.89292 -0.96931 -0.83445 -0.73923 -0.69368 -0.55569 -0.54012 -0.50173 -0.45355 -0.42485 -0.38732 -0.38551 -0.34602 -0.28905 -0.22359 -0.21376 -0.15355 -0.00161 0.05612 0.07139 0.07263 0.10712 0.13267 0.15922 0.17515 0.19350 0.24010 0.25470 0.29396 0.29693 0.30807 0.33778 0.40189 0.40291 0.40769 0.42428 0.45501 0.47173 0.51209 0.51242 0.53757 0.53775 0.58780 0.58954 0.64427 0.73699 0.74597 0.80155 0.83590 0.90440 0.91460 0.92751 1.04106 1.11702 1.13711 1.20540 1.32521 1.39960 1.44605 22.33282 22.59053 22.70341 31.39002 31.50110 31.51623 0.59298 -0.00050 0.00000 0.00000 -0.00003 0.00000 -0.09561 0.02033 -0.07551 0.03465 -0.02477 -0.00604 0.01280 -0.00919 0.02159 -0.00006 0.00982 0.00920 -0.00001 0.01833 0.00001 -0.00001 -0.00003 0.04478 -0.00079 0.04079 0.02566 0.03860 -0.00737 0.02290 0.00709 0.02673 -0.01724 -0.00031 -0.02564 -0.00565 0.00003 -0.00015 -0.00655 -0.03631 0.01104 0.02145 -0.01124 0.02511 0.00317 -0.02738 -0.00149 -0.02227 0.00006 0.01008 -0.01706 0.00693 -0.00238 0.04347 0.00733 0.02023 -0.01689 -0.01247 -0.08111 0.00051 -0.01643 0.10098 -0.02670 -0.03415 -0.00776 0.00876 0.00920 -1.55700 -0.41794 0.70940 0.44319 -0.00032 0.00000 -0.00001 0.00006 0.00001 -0.12262 0.02640 -0.09769 0.04498 -0.03223 -0.00786 0.01693 -0.01197 0.02848 -0.00007 0.01291 0.01212 -0.00001 0.02394 0.00001 -0.00001 -0.00005 0.05863 -0.00105 0.05441 0.03286 0.04950 -0.00983 0.03021 0.00771 0.03709 -0.02401 -0.00041 -0.03316 -0.00644 0.00003 -0.00024 -0.00954 -0.04935 0.01623 0.02864 -0.01734 0.03617 0.00457 -0.03861 -0.00210 -0.03067 0.00008 0.01448 -0.02393 0.00916 -0.00442 0.06552 0.01389 0.03131 -0.02738 -0.01679 -0.13608 0.00035 -0.02954 0.17104 -0.04616 -0.05745 0.00497 -0.00588 -0.00608 1.70228 0.45894 -0.77945 0.01438 -0.00008 0.00000 0.00003 -0.00017 -0.00022 0.34974 -0.07992 0.28882 -0.13477 0.09929 0.02325 -0.05578 0.03668 -0.08921 0.00023 -0.03956 -0.03708 0.00003 -0.07502 -0.00005 0.00003 0.00014 -0.15958 0.00323 -0.17212 -0.06343 -0.09937 0.02225 -0.08696 0.01676 -0.15094 0.10161 0.00103 0.07059 -0.01651 -0.00002 0.00210 0.05653 0.19027 -0.09509 -0.08484 0.12212 -0.17611 -0.02221 0.18933 0.01025 0.11111 -0.00025 -0.08372 0.12182 -0.00994 0.04174 -0.44807 -0.12789 -0.23128 0.22982 0.03369 1.27510 -0.02735 0.34381 -1.72579 0.56868 0.62002 0.00965 0.00346 -0.01016 -0.43370 -0.12346 0.21125 -0.01374 0.00208 -0.00057 -0.00086 0.00138 0.00071 0.25404 -0.05160 0.25282 -0.13109 0.06893 -0.01607 -0.03559 0.03306 -0.07917 0.00056 -0.09105 -0.06091 0.00003 -0.14654 -0.00010 0.00010 0.00041 -0.91614 0.01371 -0.67293 -0.79589 -1.14918 0.31088 -0.34670 -0.60237 -0.24157 0.11301 0.01097 0.98766 0.33837 -0.00098 -0.00542 -0.12934 -0.30544 0.18564 -0.57579 -0.46584 -0.24950 -0.03270 -0.24045 -0.00939 1.44019 -0.00539 0.18065 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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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15917 0.83117 0.84559 0.66101 1.01449 0.94685 1.15233 0.16694 0.08615 0.42991 1.15994 0.83018 0.90685 0.76734 1.11430 0.84100 0.91197 0.21329 -0.02040 0.29169 1.15893 0.83152 0.80797 0.70785 0.95468 0.97851 1.25809 0.17191 0.20406 0.57493 1.17425 0.81429 0.76856 0.22687 0.86410 0.93719 0.84605 -0.02243 -0.11157 0.20808 1.17416 0.81445 0.74533 0.43975 0.80708 0.95376 0.91097 0.06048 0.15628 0.27771 1.17422 0.81433 0.75839 0.46716 0.84262 0.95051 0.87209 0.14177 0.15108 0.26617 0.51396 0.22606 0.51728 0.23103 0.49806 0.17498 0.49578 0.20146 0.49664 0.20279 -2.4390 2.1408 0.0027 3.2452 -28.3617 -29.2681 -39.2043 5.8071 -0.0032 0.0020 3.9164 3.0099 -6.9263 5.8071 -0.0032 0.0020 -16.1081 1.8140 0.0001 -3.1205 12.2605 0.0162 4.0056 -0.6518 0.0080 0.0030 -298.0701 -156.1309 -40.8320 27.2757 -0.0325 6.1279 0.0026 0.0068 -0.0010 -74.8668 -79.1209 -41.9804 0.0065 -0.0010 -0.9786 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:s1;;s3;s1s4;s2s4;s5;s6;s1;s3;s3;/rC:;;;;;;;;;;; 0.000000 1.377785 0.000000 3.606101 3.672890 0.000000 2.239252 2.329473 1.396422 0.000000 1.394630 2.317092 2.525533 1.411586 0.000000 2.163142 1.370629 2.536495 1.438395 2.259447 0.000000 2.182985 3.338597 3.007323 2.281789 1.087353 3.334268 0.000000 3.197791 2.129789 2.966807 2.281168 3.325414 1.089159 4.383756 0.000000 1.016434 2.070059 4.570898 3.231884 2.170750 3.123519 2.605958 4.105817 0.000000 4.324391 4.099411 1.013721 2.100217 3.416876 2.787897 4.001140 2.831239 5.327443 0.000000 4.095416 4.435455 1.013755 2.109039 2.805629 3.440056 2.911607 3.967282 4.970687 1.740598 0.000000 8.9371337 3.4093894 2.4679149 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1070 LenP2D= 4320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 2.27D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -281.074484422076 -281.093565741994 -0.019081319918 -281.152194875935 -0.058629133940 -281.162990095398 -0.010795219464 -281.171153543326 -0.008163447927 -281.171468142647 -0.000314599321 -281.171473459829 -0.000005317182 -281.171479926983 -0.000006467154 -281.171480457351 -0.000000530368 -281.171458125133 0.000022332218 -281.171458193811 -0.000000068678 -281.171458191517 0.000000002294 -281.171458195210 -0.000000003693 -281.171458195519 -0.000000000309 -281.171458195533 -0.000000000014 -281.171458195534 -0.000000000001 -281.171458196 16 2.804407462066e+02 -1.108961448005e+03 3.209751804300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.59559254e-01 8.42239018e-01 1.04841053e-03 1 2 3 4 5 6 7 8 9 10 11 7 7 7 6 6 6 1 1 1 1 1 0.033420298 0.022577050 0.000023701 0.028394902 -0.012362519 -0.000013016 -0.055741426 -0.005291967 -0.000014487 0.004870446 -0.004923374 0.000106157 0.000773911 0.035144888 -0.000037566 -0.015033142 -0.036857385 -0.000018075 -0.003137094 0.003561560 -0.000009948 -0.003211864 -0.005589978 -0.000014547 0.001997901 0.003519748 -0.000006011 0.004165738 -0.000970097 -0.000008646 0.003500330 0.001192073 -0.000007561 0.055741426 0.016238274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -281.179452585390 -281.179459999511 -0.000007414121 -281.179458149732 0.000001849778 -281.179468459108 -0.000010309376 -281.179468880362 -0.000000421254 -281.179468905856 -0.000000025494 -281.179468910010 -0.000000004154 -281.179468910583 -0.000000000573 -281.179468910590 -0.000000000007 -281.179468910593 -0.000000000003 -281.179468911 10 2.799007526848e+02 -1.098190564934e+03 3.159451967882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 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 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 -14.055180 -14.009662 -13.997900 -9.937184 -9.920251 -9.903535 -0.946042 -0.821585 -0.732334 -0.684507 -0.552923 -0.531192 -0.494774 -0.454886 -0.419276 -0.387950 -0.374657 -0.346846 -0.280692 -0.226127 -0.212843 -0.156774 -0.013661 0.051405 0.055872 0.069048 0.105706 0.126649 0.152980 0.161697 0.181664 0.219324 0.234510 0.290114 0.295699 0.302896 0.338134 0.384161 0.399540 0.403020 0.411133 0.444682 0.450219 0.493313 0.503713 0.509434 0.533901 0.579477 0.585970 0.645198 0.693071 0.734747 0.802398 0.830125 0.899375 0.911058 0.925924 1.030430 1.102957 1.125113 1.210826 1.317372 1.389754 1.442152 22.325988 22.574141 22.664871 31.388300 31.487536 31.502725 22.046415 22.049559 22.047968 15.958408 15.956882 15.955353 1.924214 1.916451 1.997664 1.810283 1.551726 1.640167 1.333967 1.423918 1.692903 1.533934 1.247090 1.368365 1.440705 1.957205 1.461903 1.635295 1.912451 1.306234 1.710211 1.260099 1.355628 1.351858 1.305444 1.593175 1.422243 2.120778 1.510455 1.302176 1.380068 1.170887 1.363553 2.689062 1.839219 1.542058 1.992218 2.386151 2.173579 3.376260 2.213666 1.994457 2.046942 1.646588 2.002164 1.688021 3.297435 2.319761 2.762219 2.962323 2.844748 2.847579 3.233678 2.359659 3.205008 2.818211 2.504990 3.417263 3.645775 3.630354 57.411943 57.403196 57.385559 80.093831 80.058284 80.063808 2.799007526848D+02 PT126.300S 2017-06-13T15:02:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.293621 -0.016180 -0.648431 0.294599 -0.339982 -0.438349 0.259989 0.251687 0.326952 0.302760 0.300575 0.00000 -9.90353 -0.94604 -0.82159 -0.73233 -0.68451 -0.55292 -0.53119 -0.49477 -0.45489 -0.41928 -0.38795 -0.37466 -0.34685 -0.28069 -0.22613 -0.21284 -0.15677 -0.01366 0.05140 0.05587 0.06905 0.10571 0.12665 0.15298 0.16170 0.18166 0.21932 0.23451 0.29011 0.29570 0.30290 0.33813 0.38416 0.39954 0.40302 0.41113 0.44468 0.45022 0.49331 0.50371 0.50943 0.53390 0.57948 0.58597 0.64520 0.69307 0.73475 0.80240 0.83012 0.89937 0.91106 0.92592 1.03043 1.10296 1.12511 1.21083 1.31737 1.38975 1.44215 22.32599 22.57414 22.66487 31.38830 31.48754 31.50272 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 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 -14.05518 -14.00966 -13.99790 -9.93718 -9.92025 -9.90353 -0.94604 -0.82159 -0.73233 -0.68451 -0.55292 -0.53119 -0.49477 -0.45489 -0.41928 -0.38795 -0.37466 -0.34685 -0.28069 -0.22613 -0.21284 -0.15677 -0.01366 0.05140 0.05587 0.06905 0.10571 0.12665 0.15298 0.16170 0.18166 0.21932 0.23451 0.29011 0.29570 0.30290 0.33813 0.38416 0.39954 0.40302 0.41113 0.44468 0.45022 0.49331 0.50371 0.50943 0.53390 0.57948 0.58597 0.64520 0.69307 0.73475 0.80240 0.83012 0.89937 0.91106 0.92592 1.03043 1.10296 1.12511 1.21083 1.31737 1.38975 1.44215 22.32599 22.57414 22.66487 31.38830 31.48754 31.50272 0.59302 -0.00035 0.00000 0.00000 -0.00002 0.00000 -0.09688 0.02008 -0.07539 0.03123 -0.02580 -0.00204 0.01293 -0.01291 -0.01908 0.00985 0.00000 -0.00785 0.00000 0.01852 0.00000 0.00000 0.00001 0.04887 0.00002 0.04653 0.03046 0.03220 -0.00787 0.01645 0.01041 -0.02843 0.00149 -0.02487 0.00000 -0.00277 0.00000 -0.03766 0.00558 0.00000 -0.00968 0.01351 0.00066 -0.02978 -0.02261 0.00000 -0.00001 -0.01826 0.00002 0.00703 -0.01399 -0.00084 -0.00585 0.04336 -0.00126 -0.02845 -0.01106 -0.00909 -0.07684 -0.00379 -0.01755 0.10420 -0.02975 -0.03486 -0.00736 0.00664 0.00821 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15924 0.83117 0.84384 0.68588 1.00112 0.93338 1.14592 0.17579 0.10408 0.43864 1.16007 0.83010 0.91194 0.79684 1.09480 0.81896 0.90632 0.22316 -0.00557 0.30147 1.15897 0.83152 0.80640 0.72719 0.93575 0.97640 1.25599 0.18880 0.19789 0.58509 1.17436 0.81436 0.76529 0.28817 0.83832 0.91659 0.83280 -0.02757 -0.10756 0.21834 1.17425 0.81450 0.74605 0.45578 0.79004 0.94208 0.89657 0.05675 0.14250 0.28685 1.17431 0.81437 0.75929 0.48752 0.82716 0.93942 0.85617 0.12704 0.13617 0.27585 0.51063 0.23123 0.51247 0.23964 0.49486 0.17828 0.49599 0.20080 0.49650 0.20270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.319054 -0.038080 -0.664004 0.286890 -0.305369 -0.397298 0.258139 0.247890 0.326862 0.303219 0.300806 0.00000 -9.29015715e-01 8.27852235e-01 -2.12067686e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3613 2.1042 -0.0005 3.1628 -28.5685 -28.8682 -39.6806 5.9872 0.0006 0.0006 3.8039 3.5043 -7.3082 5.9872 0.0006 0.0006 -15.5649 1.5772 -0.0270 -3.6135 12.9847 -0.0090 3.9860 -0.7116 -0.0066 -0.0015 -314.4648 -160.6693 -41.8107 28.0064 0.0208 6.0689 -0.0021 0.0264 -0.0059 -77.4350 -83.1908 -43.6790 0.0000 0.0046 -1.4034 0 -281.1794689 4.648E-9 3.808E-4 2.8281222,2.6053429,-5.4334651,4.4513559,0.0004625,0.0004236 C01 [X(C3H5N3)] -0.9290157 0.8278522 -0.0002121 @ -0.000376835 0.000970582 -0.000006077 0.000040469 -0.000358804 0.000003064 -0.000936466 -0.000063887 -0.000001992 0.000774232 -0.000021164 0.000000475 0.000382984 -0.000981494 0.000002659 -0.000591176 0.000651022 -0.000003341 0.000021781 -0.000067109 0.000001274 0.000085291 0.000031036 0.000002208 0.000025842 -0.000164292 0.000001082 0.000295623 0.000002073 0.000000257 0.000278255 0.000002038 0.000000390 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:s1;;s3;s1s4;s2s4;s5;s6;s1;s3;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078035 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 78.0522 0 1 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:s1;;s3;s1s4;s2s4;s5;s6;s1;s3;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16636.inp" -scrdir="/scratch/" chk=000078035-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 000078035 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 (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| 0.000976 0.000374 0.001969 0.000821 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -3.433357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 221.1651543763 70 164 70 22 22 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:s1;;s3;s1s4;s2s4;s5;s6;s1;s3;s3;/rC:;;;;;;;;;;; 0.000000 1.377786 0.000000 3.606101 3.672890 0.000000 2.239252 2.329473 1.396422 0.000000 1.394630 2.317092 2.525533 1.411585 0.000000 2.163142 1.370629 2.536494 1.438394 2.259446 0.000000 2.182984 3.338597 3.007323 2.281788 1.087352 3.334267 0.000000 3.197791 2.129789 2.966806 2.281168 3.325414 1.089160 4.383756 0.000000 1.016434 2.070059 4.570898 3.231884 2.170751 3.123519 2.605959 4.105818 0.000000 4.324391 4.099411 1.013721 2.100217 3.416876 2.787896 4.001140 2.831238 5.327443 0.000000 4.095416 4.435455 1.013756 2.109039 2.805629 3.440055 2.911607 3.967282 4.970687 1.740598 0.000000 C3H5N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:5,6,4,3,1,2/CRV:1.3,2.3,3.3,6.2/rA:11NN2NC3C3C3HHHHH/rB:s1;;s3;s1s4;s2s4;s5;s6;s1;s3;s3;/rC:;;;;;;;;;;; 8.9371334 3.4093902 2.4679153 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= 1081 NPrTT= 5601 LenC2= 1070 LenP2D= 4320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 2.27D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -281.094321494276 -281.105965767862 -0.011644273586 -281.157629361519 -0.051663593657 -281.168764881738 -0.011135520219 -281.178942130301 -0.010177248563 -281.179426669709 -0.000484539408 -281.179438308388 -0.000011638679 -281.179449459243 -0.000011150854 -281.179450642952 -0.000001183710 -281.179462576938 -0.000011933986 -281.179462637498 -0.000000060560 -281.179462633593 0.000000003905 -281.179462640598 -0.000000007005 -281.179462640742 -0.000000000144 -281.179462640771 -0.000000000029 -281.179462640775 -0.000000000004 -281.179462640775 0.000000000000 -281.179462641 17 2.799007572800e+02 -1.098190565475e+03 3.159451911784e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 402653184 MDV= 399530102 LenX= 399530102 LenY= 399524761 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402653000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3986306. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.93D-15 2.78D-09 XBig12= 1.17D+02 8.14D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.93D-15 2.78D-09 XBig12= 4.06D+01 1.48D+00. 33 vectors produced by pass 2 Test12= 2.93D-15 2.78D-09 XBig12= 3.36D-01 8.92D-02. 33 vectors produced by pass 3 Test12= 2.93D-15 2.78D-09 XBig12= 1.89D-04 2.27D-03. 21 vectors produced by pass 4 Test12= 2.93D-15 2.78D-09 XBig12= 2.17D-08 2.21D-05. 3 vectors produced by pass 5 Test12= 2.93D-15 2.78D-09 XBig12= 1.50D-12 2.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 156 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.514 -1.705 57.358 0.004 0.002 23.494 122.583 -4.246 119.095 0.010 0.006 32.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT111.800S 2017-06-13T15:03:25.000+02:00 -14.05518 -14.00966 -13.99790 -9.93718 -9.92026 -9.90353 -0.94604 -0.82159 -0.73233 -0.68451 -0.55292 -0.53119 -0.49477 -0.45489 -0.41928 -0.38795 -0.37466 -0.34685 -0.28069 -0.22613 -0.21284 -0.15677 -0.01366 0.05140 0.05587 0.06905 0.10571 0.12665 0.15298 0.16170 0.18166 0.21933 0.23451 0.29012 0.29568 0.30289 0.33815 0.38416 0.39954 0.40303 0.41113 0.44468 0.45022 0.49331 0.50372 0.50943 0.53390 0.57949 0.58597 0.64520 0.69308 0.73473 0.80239 0.83012 0.89938 0.91105 0.92592 1.03042 1.10295 1.12511 1.21083 1.31738 1.38975 1.44215 22.32599 22.57414 22.66487 31.38830 31.48754 31.50273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.319034 -0.038081 -0.664033 0.286956 -0.305384 -0.397336 0.258124 0.247895 0.326863 0.303225 0.300806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N N C C C 0.007828 -0.038081 -0.060002 0.286956 -0.047260 -0.149441 0.00000 -8.68104152e-01 -8.91491566e-01 2.11448446e-04 6.35139072e+01 -1.70521193e+00 5.73576667e+01 4.26274870e-03 2.16492038e-03 2.34941159e+01 -16.4436 -0.0012 -0.0010 -0.0009 9.7479 12.1638 178.8121 216.7832 307.9335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 178.8070 216.7502 307.9307 357.3956 515.8098 610.3974 661.2142 674.1977 714.2057 791.1993 906.6261 980.2137 1015.1626 1031.1920 1121.9739 1227.9347 1308.4581 1338.6849 1387.3303 1453.2296 1609.0566 1642.9184 3217.2909 3233.7749 3590.3627 3630.0745 3726.8373 1.2122 1.0356 5.6389 2.7381 1.6705 1.7957 2.2122 5.7135 1.8497 1.4274 6.0587 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