Gaussian 09 GINC-KIMIK2021 CBGUSER 000227996 EM64L-G09RevD.01 7-Jan-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 110.0477 0 1 AuxInfo=1/0/N:6,5,8,7,4,3,2,1/CRV:3.3,4.3,6.1,7.1/rA:15OO1O1NCCC3C3HHHHHHH/rB:;;;s1;s5;s1s2s4;s3s4;s5;s5;s6;s6;s6;s4;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3419.inp" -scrdir="/scratch/" chk=000227996.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 000227996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 4 4 5 5 5 6 6 6 8 5 7 7 8 7 8 14 6 9 10 11 12 13 15 1.4801 1.3697 1.2114 1.2068 1.4106 1.435 1.0285 1.5108 1.1037 1.1037 1.0976 1.0996 1.0996 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 8 1 1 1 6 6 9 5 5 5 11 11 12 1 1 2 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 14 14 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 4 15 15 115.6445 122.3053 118.8033 118.8914 103.1135 107.4673 107.4672 113.9211 113.9211 110.2985 111.1545 111.6086 111.6087 107.8248 107.8249 106.5938 125.2186 108.565 126.2163 117.5222 127.6411 114.8367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 8 8 14 14 7 7 14 14 1 1 1 9 9 9 10 10 10 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 6 9 10 2 4 1 2 1 2 3 15 3 15 11 12 13 11 12 13 11 12 13 -179.9979 -59.3497 59.3539 0.0001 -179.9947 -179.9999 0.0053 -0.0003 -179.9951 179.9992 -0.0018 -0.0004 179.9986 -179.998 -59.5794 59.5831 63.8666 -175.7148 -56.5523 -63.8628 56.5559 175.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1856 LenP2D= 6805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 7.44D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00623 0.00633 0.01228 0.01228 0.01390 0.01552 0.01736 0.02092 0.05435 0.05607 0.05721 0.05871 0.11117 0.13467 0.13954 0.16000 0.16004 0.16065 0.16144 0.21370 0.22081 0.23735 0.24997 0.27290 0.28034 0.31508 0.32998 0.33280 0.33287 0.33732 0.33828 0.33941 0.35416 0.36877 0.43099 0.44556 0.52130 0.85321 0.99696 RFO step: Lambda=-2.02112088D-06. 1 2 3 0.00223691 0.00000351 0.00000000 0.00000199 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.83201 2.63066 2.36531 2.36676 2.65863 2.65498 1.93685 2.87988 2.08752 2.08752 2.08818 2.08480 2.08480 2.09426 2.01374 2.14573 2.06569 2.07177 1.86275 1.88623 1.88622 1.96686 1.96686 1.89160 1.91108 1.93829 1.93830 1.89022 1.89022 1.89445 2.19660 1.89469 2.19189 2.14291 2.17889 1.96138 3.14151 -1.02189 1.02173 0.00033 3.14118 -3.14120 -0.00035 0.00035 3.14121 3.14148 0.00007 -0.00007 -3.14148 -3.14157 -1.05495 1.05498 1.07380 -3.12275 -1.01283 -1.07378 1.01285 3.12277 -0.00019 -0.00048 -0.00060 0.00050 -0.00009 -0.00008 0.00004 -0.00012 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00024 0.00007 0.00027 -0.00009 -0.00018 -0.00010 0.00001 0.00001 0.00004 0.00004 0.00000 0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00003 0.00029 -0.00035 0.00006 0.00007 -0.00016 0.00009 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00004 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00051 -0.00092 -0.00052 0.00070 -0.00019 -0.00054 0.00010 -0.00033 -0.00002 -0.00002 0.00001 -0.00012 -0.00012 -0.00078 0.00027 0.00137 -0.00056 -0.00082 -0.00047 -0.00025 -0.00020 0.00030 0.00029 0.00027 -0.00005 0.00026 0.00025 -0.00023 -0.00023 -0.00003 0.00096 -0.00118 0.00023 0.00021 -0.00119 0.00099 0.00000 -0.00005 0.00002 -0.00129 0.00152 -0.00152 0.00128 -0.00138 0.00143 0.00057 -0.00045 0.00042 -0.00059 -0.00003 -0.00019 0.00013 0.00040 0.00024 0.00055 -0.00041 -0.00056 -0.00025 -0.00051 -0.00092 -0.00051 0.00072 -0.00019 -0.00057 0.00010 -0.00033 -0.00002 -0.00002 0.00001 -0.00012 -0.00012 -0.00079 0.00027 0.00139 -0.00058 -0.00081 -0.00045 -0.00025 -0.00020 0.00030 0.00029 0.00026 -0.00006 0.00026 0.00026 -0.00023 -0.00023 -0.00002 0.00093 -0.00116 0.00023 0.00019 -0.00122 0.00103 0.00000 -0.00004 0.00002 -0.00129 0.00152 -0.00152 0.00128 -0.00137 0.00142 0.00056 -0.00045 0.00042 -0.00059 -0.00003 -0.00019 0.00013 0.00039 0.00023 0.00056 -0.00041 -0.00057 -0.00024 2.83151 2.62974 2.36480 2.36748 2.65844 2.65440 1.93695 2.87955 2.08749 2.08749 2.08819 2.08467 2.08467 2.09347 2.01401 2.14712 2.06511 2.07096 1.86230 1.88599 1.88602 1.96716 1.96716 1.89186 1.91103 1.93855 1.93856 1.88999 1.88998 1.89443 2.19753 1.89353 2.19212 2.14310 2.17767 1.96241 3.14150 -1.02193 1.02175 -0.00096 -3.14048 3.14047 0.00094 -0.00102 -3.14055 -3.14114 -0.00038 0.00035 3.14111 3.14158 -1.05514 1.05511 1.07419 -3.12252 -1.01228 -1.07419 1.01228 3.12253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000604 0.000154 0.005773 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.742929e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 4 4 5 5 5 6 6 6 8 5 7 7 8 7 8 14 6 9 10 11 12 13 15 1.4986 1.3921 1.2517 1.2524 1.4069 1.405 1.0249 1.524 1.1047 1.1047 1.105 1.1032 1.1032 1.1082 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 5 7 7 8 1 1 1 6 6 9 5 5 5 11 11 12 1 1 2 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 8 14 14 6 9 10 9 10 10 11 12 13 12 13 13 2 4 4 4 15 15 115.3785 122.9413 118.3552 118.7035 106.728 108.0732 108.0726 112.693 112.693 108.3808 109.4971 111.056 111.0564 108.3014 108.3014 108.5439 125.8561 108.5576 125.5863 122.7797 124.8414 112.3789 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 7 7 7 5 5 8 8 14 14 7 7 14 14 1 1 1 9 9 9 10 10 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 10 2 4 1 2 1 2 3 15 3 15 11 12 13 11 12 13 11 12 179.9951 -58.55 58.5406 0.0188 -180.0235 180.0224 -0.0198 0.0201 -180.022 -180.0064 0.004 -0.0041 180.0063 180.001 -60.4439 60.4457 61.5243 -178.9206 -58.031 -61.523 58.032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.0477 AuxInfo=1/0/N:6,5,8,7,4,3,2,1/CRV:3.3,4.3,6.1,7.1/rA:15OO1O1NCCC3C3HHHHHHH/rB:;;;s1;s5;s1s2s4;s3s4;s5;s5;s6;s6;s6;s4;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.292946 0.000000 4.513874 4.098064 0.000000 2.257463 2.340171 2.261918 0.000000 1.480073 2.730751 5.886896 3.631137 0.000000 2.342608 4.183773 6.812407 4.579370 1.510807 0.000000 1.369743 1.211419 3.558400 1.410552 2.412800 3.627540 0.000000 3.624619 2.902806 1.206812 1.435044 4.891042 5.966242 2.492509 0.000000 2.095071 2.682616 6.123528 3.945307 1.103664 2.202912 2.662259 5.071034 0.000000 2.095070 2.682672 6.123474 3.945266 1.103664 2.202912 2.662288 5.071006 1.811429 0.000000 3.332674 4.881948 7.841924 5.589867 2.164311 1.097629 4.521692 6.942038 2.588300 2.588276 0.000000 2.588440 4.589220 6.798584 4.650354 2.171424 1.099553 3.891854 6.052750 3.115236 2.551665 1.775582 0.000000 2.588473 4.589201 6.798672 4.650426 2.171425 1.099552 3.891861 6.052808 2.551644 3.115238 1.775582 1.763117 0.000000 2.375617 3.225365 2.495384 1.028457 3.854790 4.482660 2.108384 2.131483 4.303204 4.303125 5.559162 4.411053 4.411176 0.000000 3.983692 2.572562 2.070822 2.143799 5.023742 6.284825 2.658054 1.100128 5.064646 5.064648 7.166527 6.476683 6.476709 3.055641 0.000000 6.4704052 0.8859238 0.7870468 -10.02430 -9.96966 -9.90224 -1.05017 -1.00546 -0.96631 -0.86468 -0.72110 -0.62413 -0.57692 -0.55612 -0.50812 -0.46802 -0.46120 -0.41658 -0.41152 -0.38792 -0.37602 -0.37484 -0.35906 -0.33246 -0.32638 -0.27363 -0.26197 -0.25952 -0.23216 -0.07049 -0.00424 0.04087 0.06658 0.08283 0.09546 0.11717 0.14026 0.15004 0.15737 0.16456 0.18437 0.18565 0.22020 0.22948 0.23983 0.26341 0.26618 0.26946 0.28643 0.29711 0.31453 0.32305 0.35359 0.35902 0.43189 0.46910 0.51694 0.51903 0.57573 0.58063 0.58855 0.68927 0.69303 0.70988 0.74699 0.75996 0.79398 0.81249 0.81777 0.85115 0.86617 0.91815 0.97397 0.99944 1.05147 1.05827 1.08016 1.09826 1.17045 1.27101 1.33741 1.57000 1.62282 1.69253 22.33075 22.39757 22.47875 22.61469 31.43269 41.48405 41.49534 41.51047 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 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 -18.81741 -18.77205 -18.77194 -14.05524 -10.06780 -10.02430 -9.96966 -9.90224 -1.05017 -1.00546 -0.96631 -0.86468 -0.72110 -0.62413 -0.57692 -0.55612 -0.50812 -0.46802 -0.46120 -0.41658 -0.41152 -0.38792 -0.37602 -0.37484 -0.35906 -0.33246 -0.32638 -0.27363 -0.26197 -0.25952 -0.23216 -0.07049 -0.00424 0.04087 0.06658 0.08283 0.09546 0.11717 0.14026 0.15004 0.15737 0.16456 0.18437 0.18565 0.22020 0.22948 0.23983 0.26341 0.26618 0.26946 0.28643 0.29711 0.31453 0.32305 0.35359 0.35902 0.43189 0.46910 0.51694 0.51903 0.57573 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0.00009 0.19283 0.02039 0.01353 0.96396 1.65683 -0.38736 -0.00021 1.60657 -0.00064 1.94332 -1.44245 -0.39259 -0.32303 -0.87478 -0.24233 -0.04087 -0.01358 -0.13674 0.01873 -0.00546 0.01639 -0.06343 0.02178 -0.01534 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13235 0.85933 0.95007 0.87584 0.97993 1.18388 1.27650 0.15073 0.39117 0.47441 1.13245 0.85924 0.97330 0.82935 1.29686 1.06003 1.05823 0.43390 0.20504 0.38376 1.13247 0.85923 0.97750 0.82810 1.19885 1.22040 0.98259 0.30779 0.32313 0.35151 1.15921 0.83109 0.83439 0.70852 0.96553 0.98536 1.15735 0.09551 0.18350 0.48100 1.17444 0.81421 0.75394 0.59949 0.70374 0.89354 0.98323 0.02028 0.08353 0.20409 1.17419 0.81434 0.72708 0.67622 0.90345 0.89143 0.93938 0.16888 0.15785 0.22603 1.17445 0.81437 0.80546 0.10211 0.84345 0.87216 0.78836 0.06164 0.08362 0.15070 1.17457 0.81422 0.80373 0.38070 0.82357 0.97364 0.70903 0.06198 0.15237 0.14563 0.51335 0.25231 0.51335 0.25231 0.50993 0.27305 0.50980 0.25591 0.50980 0.25591 0.47987 0.16726 0.50783 0.26476 -3.8051 0.5787 -0.0002 3.8489 -50.4507 -49.9640 -45.8481 -4.0555 -0.0021 -0.0024 -1.6964 -1.2097 2.9062 -4.0555 -0.0021 -0.0024 -52.8064 10.3962 0.0257 7.7511 -23.5810 -0.0105 6.8204 -1.5268 0.0166 -0.0017 -1613.3952 -230.8713 -53.6551 -59.4969 -0.1329 7.0359 -0.0470 -0.0886 -0.0340 -284.3031 -250.6835 -43.4407 -0.0206 -0.0325 3.4581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:6,5,8,7,4,3,2,1/CRV:3.3,4.3,6.1,7.1/rA:15OO1O1NCCC3C3HHHHHHH/rB:;;;s1;s5;s1s2s4;s3s4;s5;s5;s6;s6;s6;s4;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.354962 0.000000 4.601621 4.154681 0.000000 2.272414 2.365485 2.334061 0.000000 1.498637 2.788316 5.984611 3.658561 0.000000 2.425514 4.275620 6.998015 4.685591 1.523968 0.000000 1.392086 1.251670 3.619521 1.406889 2.443793 3.715380 0.000000 3.616138 2.903732 1.252438 1.404953 4.898066 6.041650 2.470408 0.000000 2.119759 2.727083 6.219518 3.975269 1.104666 2.200390 2.692624 5.083312 0.000000 2.119751 2.727168 6.219965 3.975465 1.104667 2.200390 2.692546 5.083645 1.791693 0.000000 3.396537 4.916620 7.998102 5.667918 2.160475 1.105018 4.572609 6.983625 2.547338 2.547329 0.000000 2.681884 4.697990 7.023378 4.788265 2.178920 1.103227 3.998946 6.159688 3.114957 2.548273 1.789916 0.000000 2.681906 4.697951 7.023001 4.788121 2.178926 1.103228 3.999013 6.159431 2.548274 3.114961 1.789916 1.791195 0.000000 2.373757 3.249780 2.579891 1.024938 3.870857 4.593513 2.097504 2.099423 4.324800 4.325007 5.656815 4.559667 4.559489 0.000000 3.944950 2.509426 2.093496 2.094678 4.992496 6.311985 2.596614 1.108234 5.034407 5.034738 7.146472 6.534310 6.534071 3.013184 0.000000 6.4773917 0.8542106 0.7620472 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= 92 92 92 92 92 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1850 LenP2D= 6757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 7.18D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 92 92 92 92 92 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -436.294866454551 -436.123301972913 0.171564481638 -436.459081358303 -0.335779385390 -436.526045600036 -0.066964241733 -436.532610893741 -0.006565293705 -436.537028503797 -0.004417610056 -436.537389197231 -0.000360693435 -436.537408319215 -0.000019121983 -436.537411130663 -0.000002811448 -436.537407946483 0.000003184179 -436.537407832608 0.000000113875 -436.537408005746 -0.000000173138 -436.537408016646 -0.000000010900 -436.537408020171 -0.000000003524 -436.537408020490 -0.000000000319 -436.537408020498 -0.000000000008 -436.537408020505 -0.000000000007 -436.537408021 17 4.350343568598e+02 -1.755605048733e+03 5.179259116317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49703856e+00 2.27697639e-01 -7.26974524e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.001590534 0.013396431 0.000003110 0.003763924 -0.062552256 -0.000031452 0.064649035 0.035493756 0.000026107 0.001524898 -0.018486868 -0.000012565 0.002001458 0.003359712 -0.000000149 -0.010163328 0.003916410 0.000001203 0.012741186 0.051946884 0.000036144 -0.064787860 -0.010655326 -0.000012841 -0.003177851 -0.002179017 0.001247328 -0.003176911 -0.002178290 -0.001249056 -0.004402026 -0.002498967 -0.000001423 0.001202118 -0.000570044 0.003610541 0.001202584 -0.000566462 -0.003611111 0.002610637 -0.003918948 -0.000002661 -0.002397330 -0.004507014 -0.000003172 0.064787860 0.019626715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -436.546500495652 -436.546517970939 -0.000017475288 -436.546437675043 0.000080295897 -436.546535499986 -0.000097824944 -436.546539670922 -0.000004170936 -436.546539701174 -0.000000030251 -436.546539710458 -0.000000009284 -436.546539711093 -0.000000000635 -436.546539711169 -0.000000000076 -436.546539711171 -0.000000000001 -436.546539711 10 4.346391600334e+02 -1.745569101817e+03 5.131077439354e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932113. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13240 0.85931 0.95188 0.88802 0.97177 1.17169 1.27402 0.16694 0.39530 0.47578 1.13254 0.85916 0.97742 0.85010 1.29498 1.02892 1.05425 0.44521 0.21681 0.39330 1.13257 0.85915 0.98070 0.85105 1.13905 1.24199 0.98229 0.29831 0.36436 0.36432 1.15918 0.83111 0.83593 0.69195 0.97246 0.99658 1.15336 0.07765 0.18175 0.46785 1.17446 0.81423 0.75215 0.60378 0.69836 0.88825 0.98322 0.01909 0.09214 0.19861 1.17421 0.81437 0.72618 0.68362 0.89049 0.89422 0.93836 0.15744 0.16120 0.22816 1.17453 0.81439 0.80588 0.12222 0.82884 0.85863 0.77874 0.06019 0.07559 0.15836 1.17459 0.81427 0.79998 0.37991 0.82333 0.96824 0.70148 0.05876 0.16270 0.15681 0.51273 0.25144 0.51273 0.25144 0.50642 0.27590 0.50836 0.25882 0.50836 0.25882 0.48120 0.16316 0.50574 0.27354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C H H H H H H H -0.287106 -0.252696 -0.213782 -0.367822 -0.224269 -0.668236 0.322627 -0.040065 0.235833 0.235828 0.217676 0.232825 0.232825 0.355640 0.220722 0.00000 -1.76304460e+00 3.16498057e-01 2.02011173e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4812 0.8045 0.0005 4.5528 -52.2012 -50.1634 -46.0446 -3.4463 0.0021 -0.0012 -2.7315 -0.6937 3.4251 -3.4463 0.0021 -0.0012 -71.9837 10.1002 0.0180 6.9369 -22.6571 -0.0012 5.2073 -1.3729 0.0123 0.0025 -1702.9080 -230.7715 -54.0595 -49.7960 -0.0420 13.9242 -0.0287 -0.0584 -0.0203 -292.9856 -259.7023 -43.5125 -0.0040 -0.0184 4.7025 0 -436.5465397 5.89E-9 2.083E-4 -2.0307785,-0.5157141,2.5464926,-2.5622512,0.0015979,-0.0009096 C01 [X(C4H7N1O3)] -1.7630446 0.3164981 0.000202 @ 0.000349273 -0.000186215 0.000024710 0.000102562 0.000605266 0.000036900 0.000465624 0.000220465 0.000006089 -0.000112573 -0.000263427 0.000029013 -0.000047735 0.000052324 0.000005070 0.000205826 -0.000053086 0.000000750 -0.000535692 -0.000458472 -0.000094217 -0.000594197 -0.000269985 -0.000015394 0.000042471 0.000022076 -0.000010121 0.000039256 0.000021528 0.000009041 -0.000006065 0.000019206 -0.000000295 -0.000033009 -0.000002683 -0.000022505 -0.000032910 -0.000002671 0.000022481 0.000042660 0.000048030 0.000001723 0.000114511 0.000247643 0.000006755 110.0477 AuxInfo=1/0/N:6,5,8,7,4,3,2,1/CRV:3.3,4.3,6.1,7.1/rA:15OO1O1NCCC3C3HHHHHHH/rB:;;;s1;s5;s1s2s4;s3s4;s5;s5;s6;s6;s6;s4;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000227996 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.0477 0 1 AuxInfo=1/0/N:6,5,8,7,4,3,2,1/CRV:3.3,4.3,6.1,7.1/rA:15OO1O1NCCC3C3HHHHHHH/rB:;;;s1;s5;s1s2s4;s3s4;s5;s5;s6;s6;s6;s4;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30823.inp" -scrdir="/scratch/" chk=000227996-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 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 (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| 0.000603 0.000208 0.007384 0.002800 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.132054e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 361.2756792039 94 220 94 31 31 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:6,5,8,7,4,3,2,1/CRV:3.3,4.3,6.1,7.1/rA:15OO1O1NCCC3C3HHHHHHH/rB:;;;s1;s5;s1s2s4;s3s4;s5;s5;s6;s6;s6;s4;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.354962 0.000000 4.601620 4.154680 0.000000 2.272413 2.365484 2.334061 0.000000 1.498638 2.788316 5.984611 3.658561 0.000000 2.425515 4.275620 6.998015 4.685591 1.523968 0.000000 1.392086 1.251670 3.619520 1.406888 2.443793 3.715381 0.000000 3.616138 2.903732 1.252438 1.404953 4.898066 6.041650 2.470407 0.000000 2.119759 2.727084 6.219518 3.975269 1.104665 2.200390 2.692625 5.083312 0.000000 2.119751 2.727168 6.219964 3.975464 1.104666 2.200390 2.692546 5.083644 1.791692 0.000000 3.396538 4.916620 7.998102 5.667917 2.160475 1.105018 4.572609 6.983625 2.547338 2.547329 0.000000 2.681884 4.697990 7.023377 4.788265 2.178920 1.103227 3.998946 6.159688 3.114956 2.548273 1.789916 0.000000 2.681906 4.697952 7.023001 4.788120 2.178926 1.103227 3.999014 6.159431 2.548275 3.114961 1.789917 1.791195 0.000000 2.373757 3.249779 2.579891 1.024938 3.870857 4.593512 2.097504 2.099423 4.324799 4.325006 5.656815 4.559666 4.559489 0.000000 3.944950 2.509425 2.093495 2.094678 4.992496 6.311984 2.596614 1.108233 5.034407 5.034738 7.146472 6.534310 6.534071 3.013183 0.000000 C4H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:6,5,8,7,4,3,2,1/CRV:3.3,4.3,6.1,7.1/rA:15OO1O1NCCC3C3HHHHHHH/rB:;;;s1;s5;s1s2s4;s3s4;s5;s5;s6;s6;s6;s4;s8;/rC:;;;;;;;;;;;;;;; 6.4773927 0.8542107 0.7620472 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= 1953 NPrTT= 10059 LenC2= 1850 LenP2D= 6757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 7.18D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 92 92 92 92 92 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -436.294659459686 -436.024856696289 0.269802763396 -436.361358186720 -0.336501490430 -436.536279511915 -0.174921325195 -436.538190643944 -0.001911132029 -436.545978681058 -0.007788037114 -436.546447003553 -0.000468322494 -436.546508375927 -0.000061372374 -436.546519425327 -0.000011049400 -436.546520218287 -0.000000792960 -436.546543252174 -0.000023033886 -436.546543293700 -0.000000041526 -436.546543296331 -0.000000002631 -436.546543303178 -0.000000006848 -436.546543304350 -0.000000001172 -436.546543304422 -0.000000000072 -436.546543304433 -0.000000000011 -436.546543304433 0.000000000000 -436.546543304 18 4.346391501313e+02 -1.745569141720e+03 5.131077690800e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932269. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10917983. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.07D-15 2.08D-09 XBig12= 1.35D+02 9.11D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.07D-15 2.08D-09 XBig12= 6.86D+01 2.56D+00. 45 vectors produced by pass 2 Test12= 4.07D-15 2.08D-09 XBig12= 3.94D-01 1.43D-01. 45 vectors produced by pass 3 Test12= 4.07D-15 2.08D-09 XBig12= 2.59D-04 2.52D-03. 28 vectors produced by pass 4 Test12= 4.07D-15 2.08D-09 XBig12= 2.77D-08 2.52D-05. 5 vectors produced by pass 5 Test12= 4.07D-15 2.08D-09 XBig12= 2.23D-12 2.21D-07. 1 vectors produced by pass 6 Test12= 4.07D-15 2.08D-09 XBig12= 2.98D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.64D-15 Solved reduced A of dimension 214 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.811 -3.832 57.520 0.003 0.002 36.524 147.802 -15.604 114.899 0.010 0.008 53.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT227.100S Sun Jan 7 05:30:00 2018 -18.82650 -18.77799 -18.77130 -14.06838 -10.07720 -10.02442 -9.97431 -9.90909 -1.03752 -0.97868 -0.95591 -0.87692 -0.72154 -0.63508 -0.58163 -0.56384 -0.50833 -0.46302 -0.45800 -0.41727 -0.41402 -0.38476 -0.37307 -0.36711 -0.36425 -0.33517 -0.32758 -0.27532 -0.26442 -0.26196 -0.22872 -0.08126 -0.01525 0.03081 0.06064 0.07574 0.09132 0.11519 0.12603 0.14945 0.14955 0.16213 0.17572 0.17960 0.21892 0.21913 0.23499 0.25714 0.26201 0.26965 0.28332 0.29480 0.30176 0.32444 0.34524 0.35915 0.41960 0.45199 0.48438 0.51358 0.54364 0.57648 0.58778 0.68416 0.69303 0.71194 0.74153 0.75091 0.79302 0.80728 0.80810 0.84811 0.85888 0.90927 0.96176 0.98738 1.05051 1.05653 1.06575 1.09071 1.17165 1.25227 1.33113 1.58075 1.62261 1.67919 22.31175 22.39041 22.47489 22.60279 31.42075 41.47862 41.48917 41.50302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C H H H H H H H -0.287108 -0.252704 -0.213782 -0.367842 -0.224272 -0.668240 0.322647 -0.040052 0.235834 0.235828 0.217677 0.232827 0.232827 0.355645 0.220714 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N C C C C -0.287108 -0.252704 -0.213782 -0.012197 0.247390 0.015091 0.322647 0.180663 0.00000 -1.76741739e+00 -2.91071405e-01 -2.42167851e-04 9.48106807e+01 -3.83155954e+00 5.75204448e+01 2.68800518e-03 1.66478400e-03 3.65238024e+01 -12.1489 -0.0011 -0.0009 -0.0006 7.4120 7.4905 39.2420 88.7433 116.8227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2528 88.7343 116.8226 175.4489 204.2233 244.7681 252.8927 335.9853 410.9362 500.1202 700.0495 721.7119 748.1678 799.2871 828.9407 990.9582 1004.6045 1028.9771 1112.1365 1138.6472 1149.4823 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