Gaussian 09 GINC-KIMIK2034 CBGUSER 000061172 EM64L-G09RevD.01 4-Jun-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 104.0217 0 1 AuxInfo=1/0/N:7,5,6,1,3,2,4/E:(2,3)(4,5,6,7)/CRV:4.1,5.1,6.1,7.1/rA:9O1O1O1O1NNCHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23308.inp" -scrdir="/scratch/" chk=000061172.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 000061172 1 2 3 4 5 6 7 8 9 16 16 16 16 14 14 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 0 0 0 0 2 2 0 1 1 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 1 2 3 4 5 6 7 7 5 6 5 6 7 7 8 9 1.2376 1.2376 1.2377 1.2375 1.4918 1.4918 1.0922 1.0921 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 1 1 3 2 2 4 5 5 5 6 6 8 5 5 5 6 6 6 7 7 7 7 7 7 3 7 7 4 7 7 6 8 9 8 9 9 125.7396 117.127 117.1329 125.7518 117.1259 117.122 106.383 109.5638 109.6363 109.5578 109.6348 111.911 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 1 1 1 3 3 3 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 6 8 9 6 8 9 5 8 9 5 8 9 88.4046 -29.9405 -153.121 -91.8229 149.8321 26.6516 -88.4012 29.9478 153.1233 91.7872 -149.8638 -26.6882 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 42 100 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 9 9 9 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= 5824 LenC2= 1047 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 42 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00461 0.00477 0.05669 0.05843 0.05886 0.06717 0.09017 0.12645 0.22330 0.24999 0.25000 0.25001 0.27376 0.30426 0.33272 0.34214 0.34566 0.63560 0.87964 0.87994 0.88035 RFO step: Lambda=-5.58319287D-06 EMin= 4.60514236D-03 1 2 3 0.00179537 0.00000278 0.00000000 0.00000303 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.42420 2.42421 2.42480 2.42476 2.89812 2.89820 2.07271 2.07230 2.21283 2.03565 2.03470 2.21282 2.03561 2.03468 1.88961 1.88955 1.88997 1.88949 1.88994 2.01215 1.54361 -0.50111 -2.69409 -1.59326 2.64520 0.45223 -1.54011 0.50465 2.69757 1.58931 -2.64911 -0.45620 -0.00015 -0.00014 -0.00014 -0.00010 -0.00014 -0.00018 -0.00015 -0.00014 0.00043 -0.00022 -0.00022 0.00044 -0.00022 -0.00021 0.00008 -0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00011 -0.00015 -0.00008 0.00014 0.00009 0.00017 -0.00011 -0.00008 -0.00013 0.00008 0.00012 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00038 -0.00035 -0.00033 -0.00069 -0.00073 -0.00047 -0.00046 0.00162 -0.00083 -0.00081 0.00163 -0.00080 -0.00079 0.00040 0.00021 0.00006 0.00025 0.00007 -0.00092 0.00020 -0.00042 0.00054 0.00436 0.00373 0.00469 -0.00391 -0.00331 -0.00424 -0.00066 -0.00006 -0.00098 -0.00037 -0.00038 -0.00035 -0.00033 -0.00069 -0.00073 -0.00047 -0.00046 0.00162 -0.00084 -0.00081 0.00163 -0.00081 -0.00079 0.00040 0.00021 0.00006 0.00025 0.00007 -0.00092 0.00020 -0.00042 0.00054 0.00436 0.00373 0.00469 -0.00391 -0.00331 -0.00424 -0.00066 -0.00006 -0.00098 2.42383 2.42384 2.42445 2.42442 2.89743 2.89748 2.07224 2.07185 2.21445 2.03481 2.03389 2.21445 2.03480 2.03389 1.89002 1.88976 1.89003 1.88974 1.89002 2.01123 1.54381 -0.50154 -2.69355 -1.58890 2.64893 0.45692 -1.54402 0.50134 2.69334 1.58865 -2.64917 -0.45718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000168 0.005249 0.001796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.791553e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 4 5 6 7 7 5 6 5 6 7 7 8 9 1.2828 1.2828 1.2831 1.2831 1.5336 1.5337 1.0968 1.0966 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 3 2 2 4 5 5 5 6 6 8 5 5 5 6 6 6 7 7 7 7 7 7 3 7 7 4 7 7 6 8 9 8 9 9 126.7857 116.6342 116.5795 126.7855 116.6317 116.5785 108.2669 108.2635 108.2872 108.2597 108.2857 115.2877 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 1 3 3 3 2 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 6 8 9 6 8 9 5 8 9 5 8 88.4424 -28.7116 -154.3599 -91.287 151.5589 25.9106 -88.2419 28.9146 154.5595 91.0605 -151.783 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 0 104.0217 AuxInfo=1/0/N:7,5,6,1,3,2,4/E:(2,3)(4,5,6,7)/CRV:4.1,5.1,6.1,7.1/rA:9O1O1O1O1NNCHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;/rC:;;;;;;;;; 0.000000 3.255600 0.000000 2.202927 3.963513 0.000000 3.962905 2.202912 3.334000 0.000000 1.237558 3.051011 1.237717 3.081251 0.000000 3.050993 1.237628 3.081842 1.237496 2.388800 0.000000 2.332471 2.332600 2.332674 2.332442 1.491753 1.491850 0.000000 2.484494 2.484530 3.177801 3.177622 2.123526 2.123535 1.092192 0.000000 3.188020 3.188141 2.473488 2.473377 2.124401 2.124467 1.092140 1.809945 0.000000 5.0499696 2.1557955 1.7255756 -14.26153 -10.04012 -1.20722 -1.19390 -1.03711 -1.03260 -0.84504 -0.69003 -0.59887 -0.54710 -0.53381 -0.51301 -0.50605 -0.49277 -0.48129 -0.44824 -0.31978 -0.31281 -0.30863 -0.29154 -0.28136 -0.28036 -0.16838 -0.15019 0.02368 0.03216 0.08474 0.08904 0.12246 0.13077 0.21971 0.23647 0.24699 0.25727 0.30200 0.37190 0.41499 0.43275 0.46160 0.48340 0.53213 0.54961 0.55620 0.56850 0.57915 0.60727 0.65024 0.67139 0.71435 0.72977 0.73611 0.74827 0.82317 0.85130 0.86095 1.06833 1.09260 1.19737 1.55852 1.59287 1.62600 1.70338 22.40420 31.12277 31.21832 41.40751 41.42690 41.49404 41.50819 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 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 -18.84359 -18.84355 -18.84349 -18.84348 -14.26156 -14.26153 -10.04012 -1.20722 -1.19390 -1.03711 -1.03260 -0.84504 -0.69003 -0.59887 -0.54710 -0.53381 -0.51301 -0.50605 -0.49277 -0.48129 -0.44824 -0.31978 -0.31281 -0.30863 -0.29154 -0.28136 -0.28036 -0.16838 -0.15019 0.02368 0.03216 0.08474 0.08904 0.12246 0.13077 0.21971 0.23647 0.24699 0.25727 0.30200 0.37190 0.41499 0.43275 0.46160 0.48340 0.53213 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0.00003 -0.05310 0.00001 0.01355 -0.00008 -0.14968 0.03150 -0.00010 -0.00001 0.00011 -0.00001 0.05696 0.04832 0.60546 -1.10492 0.68473 -0.00016 -0.00043 -0.31372 0.00004 0.03032 0.02720 0.02355 0.00000 0.00001 0.01549 0.00000 -0.00111 0.00033 0.00033 -0.00031 -0.00026 -0.00034 -0.00059 0.00390 -0.00646 0.00000 0.02891 0.00026 -0.01434 -0.00001 0.05654 0.02014 0.00003 -0.07513 0.00003 -0.03162 0.00001 -0.10884 0.03998 -0.00005 -0.12172 -0.00015 0.00218 0.13548 -0.13152 0.00007 -0.00007 -0.11584 0.95086 -1.50856 0.00141 -0.04813 -0.00044 1.05066 -0.78635 -0.00026 1.95243 -0.59901 -0.59096 -0.00093 0.00089 1.53963 -0.47754 -0.00132 -0.55103 0.00150 0.30855 0.00091 1.28358 -0.03027 0.00012 -0.00046 0.00040 -0.00001 -0.08148 2.23103 -1.81484 3.07256 -0.04312 0.00054 0.00009 0.06748 -0.00029 0.31438 -0.18388 0.03901 0.00001 0.00000 -0.00734 -0.00004 0.05246 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13270 0.85883 0.99238 0.91485 1.19204 0.99704 1.12501 0.36469 0.21352 0.35334 1.13270 0.85883 0.99239 0.91486 1.19192 0.99702 1.12509 0.36469 0.21357 0.35339 1.13270 0.85883 0.99227 0.91509 1.18228 1.01168 1.12024 0.35880 0.22282 0.35141 1.13270 0.85883 0.99225 0.91501 1.18247 1.01165 1.12025 0.35883 0.22268 0.35130 1.15957 0.83070 0.91581 0.49526 1.00430 0.96329 0.99944 0.20474 0.02833 0.24565 1.15957 0.83070 0.91581 0.49522 1.00430 0.96331 0.99946 0.20478 0.02833 0.24563 1.17433 0.81414 0.77179 0.60105 0.73751 1.05839 0.83990 0.01744 0.22824 0.07005 0.50372 0.20185 0.50367 0.20277 -0.0010 -0.1083 3.7979 3.7994 -46.9358 -44.9487 -34.1863 0.0022 -0.0002 -0.1066 -4.9122 -2.9251 7.8373 0.0022 -0.0002 -0.1066 -0.0066 -0.2024 0.1070 -0.0001 0.3862 6.1687 -0.0002 0.0638 2.4571 0.0015 -498.6537 -201.3876 -77.4759 0.0194 0.0004 0.0036 -0.2422 0.0001 0.3250 -129.9435 -93.0218 -41.9982 -0.1063 -0.0003 0.0012 0 0 0 0 0 0 0 0 0 104.0217 AuxInfo=1/0/N:7,5,6,1,3,2,4/E:(2,3)(4,5,6,7)/CRV:4.1,5.1,6.1,7.1/rA:9O1O1O1O1NNCHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;/rC:;;;;;;;;; 0.000000 3.378841 0.000000 2.294238 4.110992 0.000000 4.110762 2.294222 3.443731 0.000000 1.282831 3.168352 1.283149 3.193705 0.000000 3.170216 1.282839 3.195796 1.283125 2.485675 0.000000 2.400325 2.400338 2.399886 2.399892 1.533619 1.533662 0.000000 2.513801 2.514545 3.242452 3.243100 2.146938 2.146926 1.096832 0.000000 3.250869 3.251425 2.502613 2.503430 2.147086 2.147105 1.096616 1.852888 0.000000 4.7296047 2.0186940 1.6027537 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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 5824 LenC2= 1043 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -448.606035947456 -448.742420944680 -0.136384997224 -448.973545592129 -0.231124647450 -448.913650931082 0.059894661048 -448.987207526633 -0.073556595551 -448.994805148967 -0.007597622334 -448.997094012214 -0.002288863247 -448.997243690241 -0.000149678027 -448.997251033393 -0.000007343152 -448.997309986862 -0.000058953470 -448.997309781510 0.000000205352 -448.997309971386 -0.000000189875 -448.997310019954 -0.000000048568 -448.997310023944 -0.000000003990 -448.997310024043 -0.000000000099 -448.997310024123 -0.000000000080 -448.997310024138 -0.000000000015 -448.997310024139 -0.000000000001 -448.997310024 18 4.480898893881e+02 -1.680556065313e+03 4.711880699358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 939524096 MDV= 935636513 LenX= 935636513 LenY= 935630596 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.84679919e-04 -4.26049816e-02 1.49419996e+00 1 2 3 4 5 6 7 8 9 8 8 8 8 7 7 6 1 1 0.017943687 0.058381071 -0.014693113 -0.017953847 0.058292679 -0.014646982 0.019979620 -0.057618943 -0.015664731 -0.020107003 -0.057845889 -0.015761097 -0.014296078 -0.000428922 0.019767278 0.014455336 -0.000158950 0.019802413 -0.000028418 -0.000771236 0.022624195 0.000008030 0.004383089 -0.000540505 -0.000001327 -0.004232899 -0.000887457 0.058381071 0.025525274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -449.010028542051 -449.010028541592 0.000000000459 -449.010028541976 -0.000000000383 -449.010028542140 -0.000000000164 -449.010028542184 -0.000000000044 -449.010028542195 -0.000000000011 -449.010028542195 0.000000000000 -449.010028542 7 4.473990002839e+02 -1.660232680889e+03 4.616318999987e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4781916. IVT= 35884 IEndB= 35884 NGot= 939524096 MDV= 935636513 LenX= 935636513 LenY= 935630596 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 -18.849911 -18.849901 -18.849861 -18.849852 -14.256449 -14.256401 -10.047114 -1.165058 -1.153308 -1.009119 -1.005620 -0.824777 -0.681723 -0.591754 -0.539248 -0.529702 -0.513081 -0.487380 -0.480918 -0.477276 -0.449162 -0.317160 -0.311665 -0.305279 -0.290285 -0.283524 -0.282530 -0.181160 -0.165812 -0.002915 0.004272 0.076013 0.081205 0.082811 0.103102 0.178502 0.219007 0.221643 0.236211 0.273379 0.376045 0.415690 0.420571 0.461063 0.480041 0.529701 0.546689 0.558681 0.564380 0.580681 0.606687 0.663947 0.667128 0.706844 0.719610 0.734082 0.746889 0.812724 0.852458 0.859042 1.070328 1.100971 1.181780 1.520937 1.576338 1.595275 1.651401 22.392669 31.122690 31.205352 41.383203 41.406950 41.468039 41.473964 29.116020 29.117444 29.115976 29.117513 22.048518 22.048930 15.955725 2.473487 2.570502 2.807919 2.853861 1.910699 2.480085 2.125437 2.164791 2.472879 1.898113 2.013634 2.666610 1.883815 1.879809 2.452310 2.524377 2.369908 2.447274 2.623525 2.560340 2.785465 2.920140 3.109926 2.555362 1.720760 3.049618 1.783953 2.498205 3.333680 2.528543 2.317955 2.444732 2.231085 2.023410 2.671222 2.247735 2.430276 2.224663 2.563348 2.342475 2.191055 2.376135 2.655101 2.532039 2.467650 2.129425 2.621284 2.350922 2.240299 2.426067 2.537649 2.683540 2.908714 2.669237 3.009975 3.935904 4.766926 4.940626 5.252571 5.295983 57.400938 80.080612 80.073428 105.852124 105.849242 105.842770 105.840329 4.473990002839D+02 PT200.800S Sun Jun 4 07:13:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O O O N N C H H -0.144405 -0.144468 -0.146124 -0.145972 0.152919 0.152897 -0.312830 0.294424 0.293559 0.00000 -14.25640 -10.04711 -1.16506 -1.15331 -1.00912 -1.00562 -0.82478 -0.68172 -0.59175 -0.53925 -0.52970 -0.51308 -0.48738 -0.48092 -0.47728 -0.44916 -0.31716 -0.31167 -0.30528 -0.29029 -0.28352 -0.28253 -0.18116 -0.16581 -0.00292 0.00427 0.07601 0.08120 0.08281 0.10310 0.17850 0.21901 0.22164 0.23621 0.27338 0.37604 0.41569 0.42057 0.46106 0.48004 0.52970 0.54669 0.55868 0.56438 0.58068 0.60669 0.66395 0.66713 0.70684 0.71961 0.73408 0.74689 0.81272 0.85246 0.85904 1.07033 1.10097 1.18178 1.52094 1.57634 1.59528 1.65140 22.39267 31.12269 31.20535 41.38320 41.40695 41.46804 41.47396 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 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 -18.84991 -18.84990 -18.84986 -18.84985 -14.25645 -14.25640 -10.04711 -1.16506 -1.15331 -1.00912 -1.00562 -0.82478 -0.68172 -0.59175 -0.53925 -0.52970 -0.51308 -0.48738 -0.48092 -0.47728 -0.44916 -0.31716 -0.31167 -0.30528 -0.29029 -0.28352 -0.28253 -0.18116 -0.16581 -0.00292 0.00427 0.07601 0.08120 0.08281 0.10310 0.17850 0.21901 0.22164 0.23621 0.27338 0.37604 0.41569 0.42057 0.46106 0.48004 0.52970 0.54669 0.55868 0.56438 0.58068 0.60669 0.66395 0.66713 0.70684 0.71961 0.73408 0.74689 0.81272 0.85246 0.85904 1.07033 1.10097 1.18178 1.52094 1.57634 1.59528 1.65140 22.39267 31.12269 31.20535 41.38320 41.40695 41.46804 41.47396 0.47925 0.32741 0.00461 -0.01071 0.00000 0.00000 0.00001 -0.04610 0.04808 -0.06313 0.06314 0.03082 0.04134 -0.03651 -0.03180 -0.03807 0.03246 0.00898 0.03794 -0.01262 -0.02053 0.00054 -0.00077 -0.00086 0.00098 -0.00155 0.00212 0.00057 -0.00134 0.01301 0.00885 -0.02017 0.03069 -0.01612 0.02270 -0.03368 0.02847 -0.00697 0.00007 -0.00806 0.00170 0.00876 0.01825 0.01698 -0.01422 0.00612 -0.00040 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0.00029 0.10547 0.00985 -1.05390 0.01508 0.96517 -0.00040 -0.00404 -0.03947 0.00031 0.00089 1.45422 -0.00022 0.00011 0.01057 0.00085 -0.04060 -0.00037 0.00392 1.13954 -0.01487 0.16778 0.00030 -0.00976 0.00069 -0.00032 0.09260 -0.04505 1.00024 -0.09035 0.00152 -0.00107 0.00086 0.00021 -0.00562 1.09378 0.25248 -0.00416 -0.00557 -0.00005 -0.00006 -0.00010 0.13891 -0.06793 0.00060 -0.00093 -0.00003 -0.00106 0.00023 0.00106 0.00001 0.00001 0.00002 -0.00007 -0.00043 -0.00001 0.06046 0.00032 -0.00026 0.00000 0.00180 -0.00112 0.00002 0.07078 -0.00002 -0.00003 0.00296 0.08238 0.03646 -0.00074 -0.00006 -0.00003 -0.00155 0.10412 -0.00059 0.00004 -0.03051 -0.00042 -0.02223 0.00052 -0.25576 0.01697 -0.00069 1.39838 -0.29016 -0.00084 3.59155 -0.03626 -0.00151 -0.04476 0.00083 3.24518 -0.00871 0.00010 -0.03319 0.00047 -0.44557 -0.00369 0.12407 2.28154 0.00230 -0.00077 0.00036 -0.00067 0.09400 3.90989 1.09084 3.52733 0.19123 -0.00104 0.00004 0.08530 0.00015 0.86872 0.00272 -0.00103 0.00001 0.00000 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-0.07497 -0.00008 -0.17030 -0.00009 -0.09768 -0.27728 -0.00034 -0.11445 0.00103 0.10002 0.00000 -0.01814 0.13693 0.00045 0.00014 0.00085 -0.00010 -0.01262 -0.34892 0.56341 1.01675 0.75095 0.00140 -0.00133 -0.30765 0.00094 -0.01328 0.02700 0.02408 0.00000 0.00004 0.01515 0.00003 0.00128 0.00039 -0.00006 -0.00038 0.00002 -0.00035 -0.00045 0.00392 -0.00491 0.00001 -0.02710 -0.00015 -0.01276 -0.00003 0.05882 -0.00973 -0.00011 0.07555 -0.00006 -0.00016 -0.04111 0.11197 -0.04887 0.00061 -0.12191 0.00035 0.00204 -0.13000 -0.12053 -0.00034 -0.05184 -0.00145 -1.34748 0.01689 0.95876 -0.61255 -0.00005 -0.44783 -0.53526 0.00053 -2.09413 -0.45321 0.00080 -0.48810 0.00003 -1.60447 -0.35848 -0.00835 -0.60214 0.00461 0.34267 0.00270 -0.05664 -1.31252 -0.00161 -0.00097 0.00565 -0.00044 0.02807 -1.25350 -2.62724 -3.04516 -0.34111 -0.00028 0.00115 0.02838 -0.00203 -0.25895 -0.18368 0.03373 -0.00003 -0.00012 -0.00486 0.00009 -0.05090 -0.00001 -0.00016 -0.00003 -0.00015 -0.00025 -0.00031 -0.00049 0.01191 0.00001 -0.00618 -0.00003 0.08266 -0.00006 0.13361 -0.03948 -0.00035 -0.14958 -0.00016 0.00015 -0.12409 -0.17550 0.00398 -0.00021 -0.03596 0.00009 -0.00114 0.06877 -0.04425 -0.00001 -0.01159 -0.00022 -0.09812 0.00108 -0.14198 -0.03074 0.00013 0.06061 -0.09260 0.00001 0.08722 -0.07304 -0.00024 -0.17479 -0.00006 0.09280 -0.28138 -0.00021 -0.11284 0.00100 -0.06074 0.00009 -0.04042 -0.12128 0.00004 0.00035 0.00102 0.00003 0.00946 -0.00368 0.65461 -1.09935 0.63296 0.00178 -0.00137 -0.31667 -0.00084 0.04695 0.02657 0.02371 0.00001 0.00004 0.01572 -0.00004 -0.00041 -0.00039 0.00011 0.00039 0.00002 -0.00039 -0.00049 0.00384 -0.00454 0.00000 0.02729 0.00015 -0.01265 -0.00003 0.05965 -0.00649 -0.00011 -0.07676 -0.00005 0.00016 -0.03786 -0.11178 0.04729 -0.00065 -0.12391 0.00025 -0.00202 0.12931 -0.11318 -0.00027 -0.07142 -0.00161 -1.35126 0.01649 -0.92720 -0.60505 0.00020 0.22232 -0.64593 -0.00043 2.13156 -0.46345 -0.00170 -0.53580 0.00085 1.59903 -0.37482 -0.00837 -0.64135 0.00511 -0.28650 -0.00248 0.09777 1.31296 0.00146 -0.00193 0.00583 -0.00091 0.11278 2.43211 -1.58067 3.08538 0.02823 -0.00188 0.00097 0.08730 0.00198 0.27048 -0.18046 0.03673 -0.00004 -0.00009 -0.00919 -0.00010 0.05270 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13282 0.85876 0.99930 0.92912 1.19362 0.96191 1.11497 0.37855 0.22028 0.36439 1.13282 0.85876 0.99928 0.92912 1.19337 0.96196 1.11519 0.37868 0.22031 0.36428 1.13282 0.85876 0.99921 0.92930 1.18566 0.97536 1.10948 0.37406 0.22845 0.36199 1.13282 0.85876 0.99919 0.92929 1.18565 0.97531 1.10959 0.37430 0.22840 0.36181 1.15973 0.83064 0.91439 0.55138 0.98057 0.94258 0.97819 0.20706 0.02499 0.25552 1.15973 0.83064 0.91438 0.55146 0.98044 0.94257 0.97831 0.20730 0.02503 0.25536 1.17446 0.81413 0.77278 0.61586 0.71273 1.05215 0.82111 0.01552 0.22060 0.07364 0.50167 0.20746 0.50167 0.20827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O O O N N C H H -0.153714 -0.153773 -0.155082 -0.155115 0.154951 0.154774 -0.272975 0.290867 0.290068 0.00000 -5.25254610e-05 -3.87697881e-02 1.46012357e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0985 3.7113 3.7126 -47.4843 -44.7749 -34.4695 0.0004 -0.0050 -0.1211 -5.2414 -2.5320 7.7734 0.0004 -0.0050 -0.1211 -0.0058 -0.1005 -0.5576 0.0076 0.3188 5.7966 0.0097 0.1091 2.2517 0.0015 -537.6449 -213.9482 -78.8430 -0.0019 -0.0210 -0.0127 -0.5247 -0.0098 0.0991 -138.3727 -99.0058 -44.0780 -0.2256 -0.0017 -0.0037 0 -449.0100285 3.237E-9 2.256E-4 -3.896842,-1.8824793,5.7793213,0.000314,-0.0037326,-0.0900265 C01 [X(C1H2N2O4)] -0.0000525 -0.0387698 1.4601236 @ -0.000342260 -0.000022989 0.000053656 0.000157731 -0.000005175 0.000298861 -0.000351447 0.000001326 0.000032763 0.000157360 -0.000037263 0.000268295 0.000679559 0.000001947 0.000137819 -0.000131507 0.000018665 -0.000514466 -0.000194523 0.000033758 -0.000247522 0.000014739 -0.000156001 -0.000028658 0.000010348 0.000165733 -0.000000749 104.0217 AuxInfo=1/0/N:7,5,6,1,3,2,4/E:(2,3)(4,5,6,7)/CRV:4.1,5.1,6.1,7.1/rA:9O1O1O1O1NNCHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000061172 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(CH2N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.0217 0 1 AuxInfo=1/0/N:7,5,6,1,3,2,4/E:(2,3)(4,5,6,7)/CRV:4.1,5.1,6.1,7.1/rA:9O1O1O1O1NNCHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23733.inp" -scrdir="/scratch/" chk=000061172-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 000061172 1 2 3 4 5 6 7 8 9 16 16 16 16 14 14 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 0 0 0 0 2 2 0 1 1 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| 0.000680 0.000226 0.038566 0.017072 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.821540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 302.1917561677 74 176 74 27 27 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 104.0217 AuxInfo=1/0/N:7,5,6,1,3,2,4/E:(2,3)(4,5,6,7)/CRV:4.1,5.1,6.1,7.1/rA:9O1O1O1O1NNCHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;/rC:;;;;;;;;; 0.000000 3.378842 0.000000 2.294238 4.110992 0.000000 4.110762 2.294222 3.443730 0.000000 1.282831 3.168352 1.283149 3.193704 0.000000 3.170216 1.282839 3.195796 1.283125 2.485675 0.000000 2.400326 2.400338 2.399886 2.399892 1.533619 1.533662 0.000000 2.513802 2.514546 3.242452 3.243100 2.146938 2.146926 1.096832 0.000000 3.250869 3.251425 2.502612 2.503430 2.147085 2.147105 1.096615 1.852888 0.000000 CH2N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 104.0217 AuxInfo=1/0/N:7,5,6,1,3,2,4/E:(2,3)(4,5,6,7)/CRV:4.1,5.1,6.1,7.1/rA:9O1O1O1O1NNCHH/rB:;;;s1s3;s2s4;s5s6;s7;s7;/rC:;;;;;;;;; 4.7296054 2.0186937 1.6027538 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= 5824 LenC2= 1043 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 74 RedAO= T EigKep= 6.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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= 74 74 74 74 74 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -448.582937497760 -448.713393306775 -0.130455809015 -448.969488486842 -0.256095180067 -448.911762366335 0.057726120507 -448.995727781510 -0.083965415175 -449.002111875393 -0.006384093883 -449.009548998925 -0.007437123532 -449.010002423175 -0.000453424250 -449.010010090484 -0.000007667309 -449.010013415922 -0.000003325438 -449.010028552999 -0.000015137077 -449.010028351727 0.000000201271 -449.010028537618 -0.000000185890 -449.010028584234 -0.000000046617 -449.010028589142 -0.000000004908 -449.010028590141 -0.000000000999 -449.010028590772 -0.000000000631 -449.010028590788 -0.000000000016 -449.010028590793 -0.000000000006 -449.010028591 19 4.473990012677e+02 -1.660232690643e+03 4.616319046167e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4782036. IVT= 36004 IEndB= 36004 NGot= 939524096 MDV= 935636393 LenX= 935636393 LenY= 935630476 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= 2775 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4747273. 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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.23D-15 3.33D-09 XBig12= 3.37D+02 1.24D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.23D-15 3.33D-09 XBig12= 3.41D+02 5.19D+00. 27 vectors produced by pass 2 Test12= 4.23D-15 3.33D-09 XBig12= 2.57D+00 5.24D-01. 27 vectors produced by pass 3 Test12= 4.23D-15 3.33D-09 XBig12= 2.37D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 4.23D-15 3.33D-09 XBig12= 4.00D-07 1.40D-04. 7 vectors produced by pass 5 Test12= 4.23D-15 3.33D-09 XBig12= 2.34D-11 1.09D-06. 3 vectors produced by pass 6 Test12= 4.23D-15 3.33D-09 XBig12= 1.30D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 145 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 48.571 -0.003 56.591 0.005 0.136 25.532 84.263 -0.020 234.836 0.015 1.189 38.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT104S Sun Jun 4 07:14:50 2017 -18.84991 -18.84990 -18.84986 -18.84985 -14.25645 -14.25640 -10.04711 -1.16506 -1.15331 -1.00912 -1.00562 -0.82478 -0.68172 -0.59175 -0.53925 -0.52970 -0.51308 -0.48738 -0.48092 -0.47728 -0.44916 -0.31716 -0.31166 -0.30528 -0.29029 -0.28352 -0.28253 -0.18116 -0.16581 -0.00292 0.00427 0.07601 0.08120 0.08281 0.10310 0.17850 0.21901 0.22164 0.23621 0.27338 0.37604 0.41569 0.42057 0.46106 0.48004 0.52970 0.54669 0.55868 0.56438 0.58068 0.60669 0.66395 0.66713 0.70684 0.71961 0.73408 0.74689 0.81272 0.85246 0.85904 1.07033 1.10097 1.18178 1.52094 1.57634 1.59527 1.65140 22.39267 31.12269 31.20535 41.38320 41.40695 41.46804 41.47396 1-A. 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