Gaussian 09 GINC-KIMIK2072 CBGUSER 000022223 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 98.037 0 1 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:14OOO1NCC3CHHHHHHH/rB:;;s2;s2;s1s3s5;s1;s5;s5;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29575.inp" -scrdir="/scratch/" chk=000022223.chk nprocshared=4 mem=3GB #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 000022223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 4 5 5 5 7 7 7 6 7 4 5 6 13 14 6 8 9 10 11 12 1.3654 1.4313 1.4568 1.4137 1.2235 1.0188 1.0188 1.5061 1.0958 1.0958 1.0941 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 2 2 13 2 2 2 6 6 8 1 1 3 1 1 1 10 10 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 5 13 14 14 6 8 9 8 9 9 3 5 5 10 11 12 11 12 12 115.4878 107.7549 100.4688 100.4682 106.591 108.8398 109.8865 109.9679 108.5713 108.5421 110.9819 126.0647 108.969 124.9663 110.2489 108.1218 110.2359 108.7277 110.7199 108.7192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 5 5 4 4 4 2 2 2 8 8 9 9 1 1 1 1 1 2 2 2 2 2 4 5 5 5 5 5 5 6 6 7 7 7 4 4 5 5 5 13 6 6 6 6 6 6 3 5 10 11 12 13 14 6 8 9 14 1 3 1 3 1 3 -0.0005 -179.9699 -61.2719 179.9898 61.2691 -125.3863 125.3799 179.998 -61.2333 61.2168 -104.3499 178.9087 -1.0612 59.3184 -120.6515 -61.4199 118.6102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 100 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1539 LenP2D= 5700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.24D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.00684 0.01278 0.01509 0.02147 0.04147 0.06342 0.06651 0.07287 0.10290 0.10670 0.10751 0.12434 0.13817 0.14178 0.16014 0.16033 0.16867 0.21238 0.22120 0.24318 0.25017 0.27334 0.30344 0.33695 0.34184 0.34265 0.34336 0.34468 0.36360 0.42128 0.43721 0.44546 0.46336 0.49923 0.87955 RFO step: Lambda=-3.35346559D-06. 1 2 3 0.00219203 0.00000525 0.00000000 0.00000921 0.00000878 0.00000878 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.65155 2.80590 2.83817 2.76948 2.35318 1.95756 1.95763 2.87604 2.09239 2.09274 2.08414 2.07569 2.08410 2.01356 1.85897 1.80862 1.80950 1.90351 1.88100 1.94114 1.94026 1.91281 1.91222 1.87647 2.15995 1.88518 2.23803 1.92374 1.82759 1.92362 1.94199 1.90412 1.94202 0.00042 3.13609 -1.05086 -3.14109 1.05188 -2.14925 2.14631 3.13916 -1.04701 1.04339 -1.91896 3.13079 -0.01708 1.01599 -2.13188 -1.03901 2.09630 -0.00045 -0.00054 -0.00017 -0.00033 -0.00013 0.00025 0.00023 0.00041 0.00011 0.00006 0.00007 0.00018 0.00007 0.00027 0.00026 0.00016 0.00000 -0.00006 -0.00006 0.00005 0.00010 0.00000 -0.00009 0.00001 0.00009 0.00003 -0.00013 0.00005 0.00010 0.00007 -0.00014 0.00007 -0.00015 -0.00009 0.00011 -0.00008 0.00000 0.00009 -0.00001 0.00000 -0.00004 -0.00005 0.00006 -0.00005 -0.00011 0.00010 -0.00013 0.00008 -0.00009 0.00012 -0.00171 -0.00299 -0.00066 -0.00149 0.00075 0.00018 0.00007 0.00172 0.00042 0.00046 0.00039 0.00038 0.00039 0.00149 0.00056 0.00071 0.00038 0.00013 -0.00019 0.00096 0.00111 -0.00023 -0.00059 -0.00108 -0.00009 0.00009 -0.00009 0.00050 0.00085 0.00053 -0.00055 -0.00070 -0.00056 -0.00207 0.00207 0.00001 -0.00009 -0.00020 0.00033 -0.00023 0.00033 0.00050 0.00052 -0.00080 -0.00291 0.00148 -0.00382 0.00057 -0.00203 0.00236 -0.00028 -0.00004 -0.00044 -0.00045 -0.00073 0.00025 0.00031 -0.00012 -0.00009 -0.00016 -0.00010 0.00015 -0.00010 0.00064 0.00089 0.00043 0.00005 -0.00042 -0.00001 0.00000 -0.00003 -0.00060 -0.00043 0.00103 0.00061 0.00029 -0.00090 0.00049 0.00034 0.00047 -0.00115 0.00098 -0.00116 0.00002 0.00034 -0.00082 0.00009 0.00103 0.00027 0.00055 -0.00051 -0.00125 0.00004 -0.00009 0.00030 0.00065 0.00065 0.00100 0.00001 0.00036 -0.00199 -0.00304 -0.00110 -0.00194 0.00002 0.00043 0.00037 0.00159 0.00033 0.00030 0.00029 0.00052 0.00029 0.00213 0.00145 0.00114 0.00043 -0.00029 -0.00020 0.00096 0.00108 -0.00083 -0.00102 -0.00005 0.00055 0.00041 -0.00095 0.00099 0.00119 0.00100 -0.00170 0.00029 -0.00172 -0.00206 0.00242 -0.00082 0.00000 0.00083 0.00060 0.00032 -0.00018 -0.00075 0.00056 -0.00089 -0.00261 0.00213 -0.00317 0.00157 -0.00202 0.00272 2.64956 2.80286 2.83707 2.76755 2.35320 1.95799 1.95800 2.87764 2.09272 2.09304 2.08443 2.07622 2.08439 2.01569 1.86042 1.80976 1.80992 1.90322 1.88081 1.94210 1.94135 1.91198 1.91119 1.87642 2.16051 1.88559 2.23709 1.92473 1.82878 1.92463 1.94030 1.90440 1.94031 -0.00163 3.13850 -1.05167 -3.14109 1.05271 -2.14866 2.14663 3.13898 -1.04776 1.04395 -1.91985 3.12818 -0.01495 1.01282 -2.13031 -1.04103 2.09902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000544 0.000167 0.005923 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.505994e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 4 4 5 5 5 7 7 7 6 7 4 5 6 13 14 6 8 9 10 11 12 1.4031 1.4848 1.5019 1.4655 1.2452 1.0359 1.0359 1.5219 1.1072 1.1074 1.1029 1.0984 1.1029 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 6 4 2 2 13 2 2 2 6 6 8 1 1 3 1 1 1 10 10 11 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 5 13 14 14 6 8 9 8 9 9 3 5 5 10 11 12 11 12 12 115.3683 106.5111 103.6262 103.6765 109.0631 107.7735 111.2194 111.1689 109.5959 109.562 107.5138 123.7562 108.0129 128.23 110.2221 104.7131 110.2154 111.268 109.0979 111.2697 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 7 7 6 6 6 5 5 4 4 4 2 2 2 8 8 9 1 1 1 1 1 2 2 2 2 2 4 5 5 5 5 5 6 6 7 7 7 4 4 5 5 5 13 6 6 6 6 6 3 5 10 11 12 13 14 6 8 9 14 1 3 1 3 1 0.0242 179.6845 -60.2097 -179.9713 60.2685 -123.143 122.9745 179.8605 -59.9893 59.782 -109.9482 179.3811 -0.9785 58.2119 -122.1477 -59.531 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:14OOO1NCC3CHHHHHHH/rB:;;s2;s2;s1s3s5;s1;s5;s5;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.564134 0.000000 2.308268 2.684903 0.000000 4.657341 1.456843 4.131908 0.000000 2.338731 1.413669 2.424332 2.318819 0.000000 1.365402 2.375284 1.223477 3.661696 1.506122 0.000000 1.431295 4.738161 2.718512 5.964195 3.672021 2.365347 0.000000 2.581203 2.062287 3.111369 2.566443 1.095772 2.126112 3.936467 0.000000 2.597287 2.063308 3.100655 2.567509 1.095796 2.125755 3.948514 1.805933 0.000000 2.080807 4.950501 2.719792 6.238034 4.036956 2.665476 1.094141 4.548959 4.184296 0.000000 2.053580 5.595331 3.789298 6.709000 4.390384 3.274791 1.093246 4.506171 4.524539 1.777762 0.000000 2.080684 4.940734 2.719602 6.230195 4.036420 2.665283 1.094190 4.179841 4.559407 1.800426 1.777708 0.000000 5.223361 1.923485 4.477838 1.018831 2.945528 4.159058 6.474207 3.437440 2.978777 6.591415 7.260083 6.800725 0.000000 5.215610 1.923459 4.484610 1.018805 2.945461 4.159025 6.467007 2.977300 3.438297 6.805965 7.249026 6.575931 1.633630 0.000000 8.8617312 1.2476397 1.1160090 -9.95042 -9.95015 -1.03440 -0.99171 -0.95102 -0.77627 -0.69365 -0.61668 -0.51444 -0.47416 -0.47109 -0.44652 -0.44125 -0.40701 -0.40619 -0.37967 -0.34231 -0.33620 -0.30551 -0.26491 -0.23147 -0.21731 -0.21041 -0.03784 0.02445 0.05937 0.06011 0.09657 0.12829 0.13123 0.13738 0.16757 0.17515 0.19306 0.20243 0.20829 0.22721 0.25049 0.28427 0.29474 0.33927 0.33990 0.35948 0.38214 0.42538 0.46701 0.52754 0.52792 0.54087 0.60888 0.63852 0.66769 0.68767 0.74026 0.76239 0.79508 0.84041 0.84895 0.86737 0.91622 0.92374 0.97115 1.01876 1.04898 1.06664 1.10617 1.12001 1.26941 1.35197 1.63931 1.69979 1.71180 22.38068 22.50499 22.58217 31.40109 41.49083 41.50502 41.53354 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 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 -18.81269 -18.78841 -18.76169 -14.03275 -10.02827 -9.95042 -9.95015 -1.03440 -0.99171 -0.95102 -0.77627 -0.69365 -0.61668 -0.51444 -0.47416 -0.47109 -0.44652 -0.44125 -0.40701 -0.40619 -0.37967 -0.34231 -0.33620 -0.30551 -0.26491 -0.23147 -0.21731 -0.21041 -0.03784 0.02445 0.05937 0.06011 0.09657 0.12829 0.13123 0.13738 0.16757 0.17515 0.19306 0.20243 0.20829 0.22721 0.25049 0.28427 0.29474 0.33927 0.33990 0.35948 0.38214 0.42538 0.46701 0.52754 0.52792 0.54087 0.60888 0.63852 0.66769 0.68767 0.74026 0.76239 0.79508 0.84041 0.84895 0.86737 0.91622 0.92374 0.97115 1.01876 1.04898 1.06664 1.10617 1.12001 1.26941 1.35197 1.63931 1.69979 1.71180 22.38068 22.50499 22.58217 31.40109 41.49083 41.50502 41.53354 0.58053 -0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.09761 0.02716 0.07589 -0.00394 0.00468 0.02915 0.03875 -0.00018 0.00632 0.00041 -0.01585 -0.01075 0.01927 -0.00291 -0.00018 -0.01316 -0.03759 -0.00002 -0.00679 -0.00017 0.00547 -0.00024 0.02478 0.01948 -0.05064 -0.00338 0.00242 -0.00001 -0.00039 -0.01804 -0.00003 0.00994 0.00086 -0.02394 -0.00028 0.02152 0.00063 0.03104 0.00363 0.01584 0.01490 -0.00632 -0.00159 -0.00266 0.01140 -0.00322 -0.00045 0.01528 -0.01567 0.00004 -0.01295 -0.01157 -0.00075 -0.01434 0.00241 -0.00078 0.01087 -0.00548 0.00033 -0.01185 0.00006 0.00005 0.00240 -0.00034 0.00197 0.01898 -0.00308 0.01951 0.11190 0.09668 -0.00140 0.00007 -0.00127 0.00096 -0.57676 -1.45567 0.73746 0.45925 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.12963 0.03616 0.10104 -0.00532 0.00632 0.03919 0.05206 -0.00023 0.00832 0.00055 -0.02120 -0.01447 0.02596 -0.00405 -0.00025 -0.01766 -0.05050 -0.00003 -0.00889 -0.00023 0.00740 -0.00033 0.03331 0.02630 -0.06793 -0.00491 0.00396 0.00000 -0.00100 -0.02418 -0.00004 0.01442 0.00113 -0.03227 -0.00039 0.02881 0.00088 0.04341 0.00479 0.02082 0.02159 -0.01100 -0.00303 -0.00223 0.01631 -0.00462 -0.00049 0.02141 -0.02081 0.00003 -0.01715 -0.01731 -0.00108 -0.02016 0.00390 -0.00117 0.01736 -0.00831 0.00049 -0.02042 -0.00010 0.00010 0.00329 -0.00059 0.00207 0.03032 -0.00453 0.03391 0.18906 0.16283 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-0.00046 -0.00678 -0.00206 0.00821 -0.00730 0.01728 -0.01564 0.11391 -0.02750 -0.08095 -0.04445 -0.04203 -0.07396 -0.00943 0.04440 -0.05219 0.02069 0.01252 0.00322 -0.10784 -0.02975 0.05654 0.09016 -0.98024 -0.41922 0.18011 0.49675 1.50974 -0.37930 0.08361 -0.11005 -0.13132 -0.12519 -0.18806 -0.09828 -0.12149 -0.12579 -0.09070 -0.14639 -0.06481 0.23083 0.10108 -0.01721 -0.09109 0.28867 -1.01038 0.01202 -0.65307 0.34360 0.04560 0.26382 -0.41396 0.27683 0.12251 -0.15069 -0.03495 -0.50241 -1.12403 -1.52518 -0.31868 0.43453 0.09947 0.12061 -0.21008 0.22150 -0.03476 0.26545 -0.00673 0.01586 0.11292 -0.02381 0.00503 0.01133 -0.11876 0.00609 0.00240 -0.01456 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13231 0.85937 0.94867 0.86511 0.98991 1.19761 1.26842 0.12390 0.38403 0.46912 1.13248 0.85922 0.95819 0.91946 0.88189 1.09795 1.40483 0.14230 0.36447 0.50503 1.13251 0.85917 0.97913 0.83904 1.31449 1.06957 1.00589 0.43197 0.20202 0.36818 1.15978 0.83052 0.89077 0.83080 0.77787 1.17013 0.98475 0.12428 0.50543 0.18197 1.17430 0.81411 0.75367 0.58692 0.79473 0.86165 0.98642 0.05631 0.08790 0.19837 1.17456 0.81403 0.80914 0.20604 0.88104 0.85933 0.73550 0.05949 0.07347 0.17170 1.17428 0.81436 0.75112 0.65685 0.72819 0.95238 0.98710 0.07705 0.17913 0.19986 0.51357 0.25630 0.51357 0.25627 0.51402 0.24406 0.51590 0.24641 0.51399 0.24404 0.51176 0.18837 0.51179 0.18845 -0.0808 1.3972 0.0111 1.3996 -25.3674 -49.3056 -38.2958 -3.4545 0.0412 0.0447 12.2889 -11.6494 -0.6395 -3.4545 0.0412 0.0447 13.7758 -0.4890 -0.0092 -2.9193 -13.9425 0.3961 5.0301 -1.5168 0.0519 0.1547 -766.1720 -171.4173 -49.8439 -66.9330 1.0336 -12.1697 0.0675 0.2418 -0.0391 -221.7527 -157.8675 -34.0335 0.6195 0.0392 2.2195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:14OOO1NCC3CHHHHHHH/rB:;;s2;s2;s1s3s5;s1;s5;s5;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.637011 0.000000 2.336921 2.771571 0.000000 4.745513 1.501893 4.258820 0.000000 2.367659 1.465548 2.492487 2.377945 0.000000 1.403139 2.413680 1.245248 3.728685 1.521937 0.000000 1.484817 4.852674 2.748347 6.103286 3.752072 2.441043 0.000000 2.611122 2.132716 3.197972 2.628804 1.107245 2.161628 4.023441 0.000000 2.621167 2.132233 3.187965 2.626360 1.107429 2.161330 4.027449 1.786170 0.000000 2.133803 5.052299 2.733015 6.369437 4.113142 2.731614 1.102879 4.632214 4.272139 0.000000 2.059037 5.675134 3.812089 6.801414 4.423851 3.320080 1.098409 4.537260 4.545908 1.817052 0.000000 2.133703 5.050081 2.734004 6.370940 4.116742 2.731930 1.102858 4.279016 4.639180 1.796819 1.817053 0.000000 5.343255 2.015394 4.665169 1.035894 3.034936 4.270002 6.650383 3.517408 3.057200 6.763999 7.383600 6.984383 0.000000 5.339127 2.016077 4.673942 1.035931 3.034318 4.271255 6.649362 3.057561 3.514373 6.985965 7.379378 6.765401 1.687367 0.000000 8.4573904 1.1938438 1.0667962 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= 84 84 84 84 84 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1596 NPrTT= 8169 LenC2= 1529 LenP2D= 5650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.75D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -398.246027230920 -398.179077884407 0.066949346513 -398.340147326788 -0.161069442380 -398.352869854956 -0.012722528168 -398.381138161512 -0.028268306555 -398.384864502523 -0.003726341011 -398.385030342167 -0.000165839644 -398.385041341350 -0.000010999183 -398.385042050783 -0.000000709433 -398.385077067101 -0.000035016317 -398.385077084200 -0.000000017099 -398.385077101382 -0.000000017182 -398.385077120816 -0.000000019434 -398.385077124425 -0.000000003608 -398.385077124560 -0.000000000135 -398.385077124564 -0.000000000005 -398.385077124566 -0.000000000002 -398.385077125 17 3.972568612069e+02 -1.562378207914e+03 4.534797041001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 402653184 MDV= 396238196 LenX= 396238196 LenY= 396230699 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17884024e-02 5.49694313e-01 4.37233721e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 7 6 6 6 1 1 1 1 1 1 1 0.003491841 0.023128597 -0.000021942 -0.008884413 -0.030808501 0.000326734 -0.012264052 -0.035252551 0.000001672 0.008523728 0.006623412 -0.000105377 -0.011477284 0.012275608 0.000038854 0.024789959 0.012366920 0.000063757 -0.023706028 -0.004062240 0.000101612 -0.001198040 0.010738135 0.002599397 -0.001047541 0.010604360 -0.003076131 -0.001862894 -0.006812980 -0.002975838 0.000454430 0.006512467 -0.000011842 -0.001812456 -0.006795767 0.002960150 0.012556205 0.000511775 -0.014394965 0.012436543 0.000970765 0.014493919 0.035252551 0.011802270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -398.393933690080 -398.394333487559 -0.000399797479 -398.394335084485 -0.000001596926 -398.394335444712 -0.000000360226 -398.394376595199 -0.000041150488 -398.394376489336 0.000000105864 -398.394376644107 -0.000000154771 -398.394376654536 -0.000000010429 -398.394376658424 -0.000000003889 -398.394376658668 -0.000000000244 -398.394376658682 -0.000000000014 -398.394376658682 0.000000000000 -398.394376659 12 3.966833392577e+02 -1.548110127985e+03 4.468102572895e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 402653184 MDV= 396238196 LenX= 396238196 LenY= 396230699 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 -18.809722 -18.795704 -18.765718 -14.034861 -10.032491 -9.959230 -9.953043 -1.011366 -0.963570 -0.934178 -0.763092 -0.683724 -0.617577 -0.506105 -0.467134 -0.463675 -0.434334 -0.430204 -0.401358 -0.398442 -0.376397 -0.337124 -0.336908 -0.308727 -0.260977 -0.232428 -0.220976 -0.208799 -0.047363 -0.001026 0.040133 0.054487 0.093407 0.111373 0.124130 0.126665 0.159769 0.167312 0.183856 0.196090 0.200533 0.227644 0.245078 0.278419 0.284922 0.312829 0.339847 0.344231 0.373813 0.420178 0.454390 0.507678 0.526365 0.540522 0.602698 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13242 0.85928 0.95307 0.88879 0.96918 1.17820 1.26260 0.15857 0.39397 0.47986 1.13262 0.85910 0.96745 0.93654 0.86302 1.06633 1.40134 0.16669 0.36435 0.50801 1.13256 0.85913 0.98119 0.85102 1.30387 1.05950 1.00659 0.43196 0.21391 0.37386 1.15979 0.83060 0.88517 0.83353 0.77975 1.16033 0.97139 0.14782 0.51851 0.18899 1.17438 0.81413 0.75069 0.61665 0.77289 0.85039 0.98021 0.05136 0.08995 0.20077 1.17467 0.81402 0.81057 0.23989 0.86663 0.84447 0.71988 0.05501 0.06277 0.17708 1.17437 0.81435 0.75213 0.67061 0.69808 0.95037 0.97914 0.07905 0.17929 0.20346 0.50739 0.25535 0.50726 0.25528 0.50983 0.24679 0.51309 0.25217 0.50983 0.24667 0.50181 0.19721 0.50181 0.19734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C H H H H H H H -0.275958 -0.265451 -0.213602 -0.475884 -0.301411 0.235004 -0.500866 0.237260 0.237463 0.243381 0.234738 0.243494 0.300979 0.300853 0.00000 4.87747997e-02 6.33130393e-01 -2.16114168e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1240 1.6093 -0.0055 1.6140 -24.1387 -49.2067 -38.5355 -2.6833 0.0418 0.0742 13.1549 -11.9131 -1.2419 -2.6833 0.0418 0.0742 19.0621 2.5255 -0.2885 -2.7037 -11.2629 0.1853 6.0003 -0.8113 -0.0755 0.2232 -772.3557 -177.1466 -50.4523 -58.4349 1.0818 -11.3098 0.2556 0.2911 0.1359 -230.1402 -163.1812 -35.0533 0.7956 0.1826 3.2858 0 -398.3943767 5.526E-9 2.905E-4 9.780373,-8.857078,-0.9232949,-1.9949832,0.0311083,0.0551388 C01 [X(C3H7N1O3)] 0.0487748 0.6331304 -0.0021611 @ -0.000192959 -0.000654228 0.000147179 -0.000142753 0.000454184 0.000051203 0.000113726 0.000113403 0.000208314 -0.000426437 -0.000102699 -0.000037117 0.000750494 -0.000203599 0.000158890 -0.000780556 0.000103991 -0.000568034 0.000856294 0.000091081 0.000013895 -0.000038885 0.000070859 0.000083589 -0.000101873 0.000032254 -0.000056236 -0.000085343 0.000059615 -0.000117385 -0.000200663 0.000077832 0.000003816 -0.000099605 0.000062657 0.000114442 0.000202878 -0.000042012 -0.000169015 0.000145681 -0.000063338 0.000166459 98.037 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:14OOO1NCC3CHHHHHHH/rB:;;s2;s2;s1s3s5;s1;s5;s5;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000022223 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.037 0 1 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:14OOO1NCC3CHHHHHHH/rB:;;s2;s2;s1s3s5;s1;s5;s5;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14549.inp" -scrdir="/scratch/" chk=000022223-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 000022223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 (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| 0.000859 0.000291 0.019002 0.007977 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.832449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 306.2221470395 84 196 84 28 28 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:14OOO1NCC3CHHHHHHH/rB:;;s2;s2;s1s3s5;s1;s5;s5;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 3.637011 0.000000 2.336921 2.771572 0.000000 4.745513 1.501893 4.258821 0.000000 2.367658 1.465548 2.492487 2.377945 0.000000 1.403139 2.413679 1.245248 3.728685 1.521936 0.000000 1.484818 4.852674 2.748347 6.103287 3.752073 2.441044 0.000000 2.611122 2.132716 3.197972 2.628804 1.107245 2.161627 4.023442 0.000000 2.621167 2.132233 3.187966 2.626360 1.107430 2.161330 4.027449 1.786171 0.000000 2.133803 5.052298 2.733014 6.369437 4.113141 2.731614 1.102879 4.632214 4.272139 0.000000 2.059037 5.675134 3.812089 6.801414 4.423850 3.320080 1.098409 4.537260 4.545908 1.817052 0.000000 2.133703 5.050081 2.734003 6.370940 4.116742 2.731930 1.102858 4.279016 4.639180 1.796818 1.817053 0.000000 5.343255 2.015393 4.665170 1.035894 3.034936 4.270002 6.650384 3.517408 3.057200 6.763998 7.383600 6.984382 0.000000 5.339126 2.016077 4.673942 1.035931 3.034318 4.271255 6.649362 3.057561 3.514373 6.985964 7.379378 6.765401 1.687367 0.000000 C3H7NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.037 AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:14OOO1NCC3CHHHHHHH/rB:;;s2;s2;s1s3s5;s1;s5;s5;s7;s7;s7;s4;s4;/rC:;;;;;;;;;;;;;; 8.4573906 1.1938437 1.0667962 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= 1596 NPrTT= 8169 LenC2= 1529 LenP2D= 5650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.75D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -398.258086214486 -398.164962694017 0.093123520468 -398.342372215667 -0.177409521650 -398.352690356749 -0.010318141082 -398.388636848245 -0.035946491496 -398.394051461016 -0.005414612771 -398.394308196532 -0.000256735516 -398.394336618571 -0.000028422039 -398.394338389976 -0.000001771405 -398.394376441871 -0.000038051895 -398.394376343404 0.000000098466 -398.394376484996 -0.000000141592 -398.394376502086 -0.000000017089 -398.394376505864 -0.000000003779 -398.394376506161 -0.000000000296 -398.394376506169 -0.000000000008 -398.394376506170 -0.000000000001 -398.394376506 17 3.966833383886e+02 -1.548110113350e+03 4.468102514160e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322151. IVT= 40894 IEndB= 40894 NGot= 402653184 MDV= 396238056 LenX= 396238056 LenY= 396230559 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= 3570 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7299932. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.48D-15 2.22D-09 XBig12= 7.02D+01 5.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.48D-15 2.22D-09 XBig12= 6.16D+01 2.18D+00. 42 vectors produced by pass 2 Test12= 3.48D-15 2.22D-09 XBig12= 1.53D-01 7.12D-02. 42 vectors produced by pass 3 Test12= 3.48D-15 2.22D-09 XBig12= 1.68D-04 2.02D-03. 21 vectors produced by pass 4 Test12= 3.48D-15 2.22D-09 XBig12= 1.29D-08 2.27D-05. 3 vectors produced by pass 5 Test12= 3.48D-15 2.22D-09 XBig12= 1.49D-12 1.92D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 192 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.961 0.819 46.497 0.025 0.044 36.913 94.039 1.931 98.056 0.073 0.090 54.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT161.200S 2017-04-25T18:41:01.000+02:00 -18.80972 -18.79570 -18.76572 -14.03486 -10.03249 -9.95923 -9.95304 -1.01137 -0.96357 -0.93418 -0.76309 -0.68372 -0.61758 -0.50610 -0.46713 -0.46367 -0.43433 -0.43020 -0.40136 -0.39844 -0.37640 -0.33712 -0.33691 -0.30873 -0.26098 -0.23243 -0.22098 -0.20880 -0.04736 -0.00103 0.04013 0.05449 0.09341 0.11137 0.12413 0.12667 0.15977 0.16731 0.18386 0.19609 0.20053 0.22764 0.24508 0.27842 0.28492 0.31283 0.33985 0.34423 0.37381 0.42018 0.45439 0.50768 0.52637 0.54052 0.60270 0.63698 0.66596 0.68880 0.74272 0.75503 0.79647 0.83002 0.83763 0.86907 0.89576 0.91956 0.95885 1.01671 1.03746 1.07192 1.08274 1.10334 1.26042 1.31047 1.62995 1.66942 1.69211 22.37035 22.49688 22.56895 31.38602 41.47204 41.49527 41.52522 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C H H H H H H H -0.275957 -0.265451 -0.213602 -0.475883 -0.301410 0.235003 -0.500870 0.237260 0.237464 0.243382 0.234739 0.243495 0.300979 0.300852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O N C C C -0.275957 -0.265451 -0.213602 0.125948 0.173313 0.235003 0.220747 0.00000 4.56066046e-02 -6.33370669e-01 7.01506276e-04 7.19610049e+01 8.19274459e-01 4.64972673e+01 2.47728624e-02 4.39525418e-02 3.69130479e+01 -0.0005 0.0007 0.0010 1.9274 6.3329 12.4105 19.1938 51.2654 90.0504 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 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 17.2063 51.2047 90.0365 145.6265 160.4731 194.7031 280.6439 350.9658 405.6324 552.4324 661.7800 789.8190 858.4356 921.3817 990.4316 997.3799 1112.4256 1129.4608 1148.3195 1149.8991 1165.3730 1215.2739 1344.0788 1422.8355 1452.8647 1452.9766 1465.7352 1607.2202 1673.7327 2985.3687 3006.2608 3037.2929 3107.4157 3153.9295 3322.7538 3460.9304 3.0727 3.2282 1.0766 4.4137 3.0552 1.1577 4.6441 6.5991 5.5280 3.2249 4.9054 5.4989 5.4153 4.2357 4.1962 1.9253 1.2622 3.3626 1.5253 2.0851 1.0727 1.1248 1.5087 1.1795 1.0497 1.0693 1.0508 1.0710 9.7755 1.0565 1.0297 1.1042 1.1047 1.1047 1.0415 1.0990 0.0005 0.0050 0.0051 0.0551 0.0464 0.0259 0.2155 0.4789 0.5359 0.5799 1.2657 2.0211 2.3512 2.1186 2.4252 1.1284 0.9203 2.5274 1.1851 1.6244 0.8583 0.9787 1.6058 1.4069 1.3055 1.3301 1.3301 1.6301 16.1347 5.5476 5.4827 6.0016 6.2847 6.4746 6.7752 7.7556 0.3663 0.0059 0.4056 4.8755 18.1256 75.7455 17.6581 3.5959 2.5570 9.7489 22.0066 3.5205 32.9831 31.5020 78.7625 0.3723 0.0538 303.4754 7.2530 44.9541 0.2760 0.3722 13.3642 17.9425 14.5609 23.6340 12.6603 21.8246 177.0873 31.7198 30.0194 22.2148 28.0913 15.7940 2.9554 0.1191 8 8 8 7 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.28 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.05 0.10 0.26 -0.31 -0.10 -0.27 -0.30 0.02 0.10 -0.01 0.00 0.00 0.16 -0.02 -0.10 -0.01 -0.01 -0.47 0.09 0.01 0.47 0.08 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.26 0.00 0.00 -0.27 0.00 0.00 -0.09 0.00 0.00 0.18 -0.03 0.17 -0.40 0.03 -0.18 -0.40 0.10 -0.06 0.24 0.00 0.00 0.18 -0.09 0.07 0.24 -0.15 0.17 0.27 0.15 -0.16 0.28 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.04 0.01 -0.02 -0.04 0.17 0.47 -0.32 0.00 0.00 0.54 -0.17 -0.47 -0.32 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.10 -0.04 0.02 -0.12 -0.03 0.00 0.15 -0.16 0.00 0.04 0.26 0.00 0.01 -0.18 0.00 0.02 -0.18 0.01 0.01 0.25 -0.02 0.07 -0.16 -0.02 0.08 -0.18 -0.01 0.12 0.28 -0.02 -0.18 0.38 -0.03 0.16 0.28 -0.02 -0.04 0.38 -0.01 -0.04 0.37 -0.01 0.00 0.00 0.27 0.01 0.00 -0.06 -0.01 0.01 0.05 0.00 -0.01 0.02 0.00 0.01 -0.13 0.00 0.01 0.11 0.00 -0.01 -0.21 -0.10 0.19 -0.28 0.10 -0.18 -0.28 -0.33 0.00 -0.28 0.01 -0.02 -0.44 0.32 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