Gaussian 09 GINC-KIMIK2070 CBGUSER 000136875 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 64.04220000000001 0 1 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.2,3.2,4.3,5.1/rA:9O1CC2C2C3HHHH/rB:;s2;s3;s1s4;s2;s2;s2;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19854.inp" -scrdir="/scratch/" chk=000136875.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 000136875 1 2 3 4 5 6 7 8 9 16 12 12 12 12 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 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 2 2 2 3 4 5 5 3 6 7 8 4 5 9 1.2223 1.4623 1.0942 1.0942 1.0941 1.2007 1.4388 1.1013 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 3 3 3 6 6 7 1 1 4 2 2 2 2 2 2 5 5 5 6 7 8 7 8 8 4 9 9 110.8317 110.8402 110.8394 108.0731 108.0725 108.0688 120.8924 123.3123 115.7953 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 A10 A11 A12 A13 2 3 2 3 3 4 3 4 4 5 4 5 6 9 6 9 -1 -1 -2 -2 179.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9264 180.0117 180.0173 D1 D2 D3 D4 D5 D6 6 6 7 7 8 8 2 2 2 2 2 2 5 5 5 5 5 5 1 9 1 9 1 9 -30.9657 149.0282 89.0433 -90.9628 -150.9597 29.0342 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 37 100 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= 741 NPrTT= 3858 LenC2= 722 LenP2D= 2903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.41D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01181 0.03073 0.03899 0.04843 0.06286 0.07869 0.10458 0.15480 0.16001 0.16045 0.16197 0.23845 0.33459 0.33584 0.34339 0.34478 0.34832 0.36744 0.77037 1.04488 RFO step: Lambda=-4.40838809D-06 EMin= 2.29855164D-03 1 2 3 0.00190946 0.00000198 0.00000000 0.00000189 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 2.38617 2.76976 2.08822 2.09073 2.08814 2.34235 2.73106 2.10984 1.93875 1.92518 1.94257 1.87846 1.89482 1.88190 2.17948 2.11093 1.99278 3.13883 3.12419 3.14555 3.14146 -0.53182 2.60903 1.55172 -1.59062 -2.64552 0.49532 -0.00005 0.00007 -0.00015 -0.00016 -0.00016 -0.00001 0.00092 -0.00006 -0.00002 0.00011 0.00002 -0.00003 -0.00006 -0.00004 0.00014 -0.00066 0.00051 0.00009 0.00001 0.00007 0.00000 -0.00005 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00104 0.00021 -0.00007 -0.00023 -0.00002 0.00019 0.00208 0.00004 -0.00012 0.00033 -0.00018 0.00028 -0.00035 0.00007 0.00003 0.00000 -0.00003 0.00058 -0.00097 -0.00036 0.00006 -0.00068 0.00008 0.00019 0.00094 -0.00006 0.00069 0.00090 -0.00002 -0.00033 -0.00020 -0.00041 -0.00022 0.00004 -0.00020 0.00001 0.00041 0.00020 -0.00025 -0.00017 -0.00023 0.00058 -0.00349 0.00291 0.00111 0.00171 0.00164 -0.00071 -0.00210 -0.00088 -0.00257 -0.00135 -0.00265 -0.00143 -0.00014 0.00019 -0.00040 -0.00043 -0.00043 -0.00003 0.00212 -0.00017 -0.00011 0.00073 0.00001 0.00003 -0.00053 -0.00016 0.00060 -0.00349 0.00288 0.00168 0.00074 0.00127 -0.00065 -0.00278 -0.00080 -0.00238 -0.00041 -0.00271 -0.00073 2.38602 2.76995 2.08782 2.09029 2.08770 2.34231 2.73318 2.10968 1.93865 1.92591 1.94258 1.87849 1.89429 1.88174 2.18008 2.10744 1.99566 3.14052 3.12492 3.14682 3.14081 -0.53459 2.60822 1.54934 -1.59103 -2.64823 0.49458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000916 0.000249 0.006386 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.281551e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 2 2 2 3 4 5 5 3 6 7 8 4 5 9 1.2627 1.4657 1.105 1.1064 1.105 1.2395 1.4452 1.1165 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 3 3 3 6 6 7 1 1 4 2 2 2 2 2 2 5 5 5 6 7 8 7 8 8 4 9 9 111.0823 110.3048 111.3012 107.6276 108.5653 107.8251 124.8751 120.9472 114.1777 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0005 A10 A11 A12 2 3 2 3 4 3 4 5 4 6 9 6 -1 -1 -2 179.842 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 179.0027 180.2269 D1 D2 D3 D4 D5 6 6 7 7 8 2 2 2 2 2 5 5 5 5 5 1 9 1 9 1 -30.4708 149.4862 88.907 -91.1359 -151.5774 -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 64.04220000000001 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.2,3.2,4.3,5.1/rA:9O1CC2C2C3HHHH/rB:;s2;s3;s1s4;s2;s2;s2;s5;/rC:;;;;;;;;; 0.000000 4.844866 0.000000 3.431804 1.462255 0.000000 2.317328 2.662992 1.200737 0.000000 1.222330 4.101757 2.639502 1.438765 0.000000 5.149100 1.094221 2.115072 3.218742 4.605940 0.000000 5.321468 1.094181 2.115145 3.219055 4.606103 1.771275 0.000000 5.497703 1.094128 2.115095 3.219075 4.605730 1.771225 1.771151 0.000000 2.045895 4.686505 3.272128 2.159176 1.101332 5.335322 5.173192 4.995018 0.000000 39.2601787 2.1590692 2.0730652 -0.98366 -0.73899 -0.67777 -0.59626 -0.47481 -0.43349 -0.40748 -0.40514 -0.38245 -0.37014 -0.26204 -0.25783 -0.21644 -0.09904 0.00536 0.06234 0.07564 0.11916 0.13319 0.16672 0.17961 0.18925 0.21314 0.22552 0.22775 0.23981 0.26177 0.27666 0.31420 0.35990 0.38950 0.48264 0.49045 0.52513 0.57531 0.64065 0.68874 0.70057 0.81740 0.86759 0.88944 0.92489 1.03031 1.03283 1.11157 1.15550 1.20404 1.60632 22.27436 22.53152 22.60722 22.80436 41.49302 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 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 -18.77071 -10.00354 -9.93858 -9.93253 -9.91506 -0.98366 -0.73899 -0.67777 -0.59626 -0.47481 -0.43349 -0.40748 -0.40514 -0.38245 -0.37014 -0.26204 -0.25783 -0.21644 -0.09904 0.00536 0.06234 0.07564 0.11916 0.13319 0.16672 0.17961 0.18925 0.21314 0.22552 0.22775 0.23981 0.26177 0.27666 0.31420 0.35990 0.38950 0.48264 0.49045 0.52513 0.57531 0.64065 0.68874 0.70057 0.81740 0.86759 0.88944 0.92489 1.03031 1.03283 1.11157 1.15550 1.20404 1.60632 22.27436 22.53152 22.60722 22.80436 41.49302 0.58053 -0.00007 0.00000 0.00000 0.00000 -0.11991 0.01411 -0.02592 0.04345 0.01143 0.00771 0.00068 -0.01004 0.06265 0.00000 0.00000 -0.00134 0.00048 0.00000 0.01725 0.00000 0.00120 0.01303 -0.00942 -0.02825 0.00009 0.02041 0.03192 0.00049 0.00889 -0.00548 0.00003 -0.00045 -0.00846 -0.00002 -0.04203 0.02814 0.00019 -0.00455 0.02506 -0.00088 0.00045 0.00001 -0.00233 -0.00265 -0.01298 0.00385 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0.26327 -0.76030 -0.17101 -0.39894 0.40048 -0.41334 -0.29542 0.23630 0.30170 0.70680 -0.08800 -0.02892 0.23246 -1.21769 0.45360 0.92051 2.17404 -0.23775 -0.12905 -0.80727 0.56333 0.12155 -0.12089 0.05013 -0.10130 -0.08300 0.00092 0.00000 -0.00021 -0.00033 -0.00033 -0.00030 0.00076 0.06497 0.09243 0.05107 -0.03677 -0.10749 -0.13046 0.20137 0.04791 0.03209 0.05293 -0.10030 0.01276 -0.03691 -0.11023 -0.05911 -0.01612 -0.04579 -0.01749 -0.11281 0.05278 -0.00865 -0.02928 0.02753 -0.05193 -0.03343 -0.01224 -0.04542 -0.00873 0.01626 -0.00213 -0.05305 -0.01517 0.08060 0.05835 0.19397 -0.08369 -0.00562 -0.07304 0.28274 0.03827 -0.11132 0.72375 0.97909 0.18205 0.28563 -0.74952 -0.03866 0.02530 -0.00713 0.00709 0.00138 -0.00004 -0.00006 0.00124 0.00003 0.00344 0.00207 -0.00297 -0.01513 0.02166 0.03097 -0.02264 -0.04426 -0.08123 0.12918 0.01848 0.02250 0.05599 -0.10528 0.00349 -0.06856 -0.36671 -0.28322 -0.56034 -0.90940 -0.15725 -1.74905 1.04838 -0.72827 0.15567 0.15248 -0.27754 -0.21836 -0.12981 -1.07671 0.16415 0.19545 0.33221 -0.65703 0.13747 0.05648 0.33350 0.69063 0.13881 0.01382 0.37715 -1.19111 0.41872 0.93574 -1.29746 -1.73046 -0.12284 -0.82383 0.56624 0.13765 -0.11909 0.05161 -0.10078 -0.08423 0.00666 -0.00026 -0.00021 -0.00046 -0.00016 -0.00033 0.03141 0.01467 -0.04372 0.13078 0.21526 -0.05601 0.00057 -0.01388 -0.05215 0.00003 0.00036 -0.09007 -0.15805 0.00003 0.07290 -0.00011 0.02370 -0.07579 0.07668 0.03058 0.00003 -0.05726 -0.10461 -0.00169 -0.03428 0.02675 -0.00022 0.09529 -0.07250 -0.00014 -0.10339 -0.11307 -0.00092 0.10113 -0.00351 0.13260 -0.09394 0.00026 0.35813 0.10799 0.36642 -0.18300 0.00648 0.01321 1.25793 -0.34995 0.35715 0.44215 0.03047 0.00337 -0.00125 -0.00151 0.02130 0.00122 0.00200 0.00140 0.00068 0.00075 -0.02345 0.00272 -0.01112 0.03046 0.08145 -0.03930 -0.00034 0.00235 -0.11347 0.00000 0.00054 -0.11488 -0.28932 -0.00013 0.15686 -0.00118 0.05400 -0.95597 0.71360 0.46765 0.00784 -0.60969 0.03267 0.00175 -0.02085 0.15949 -0.00177 0.96909 -1.75186 -0.00209 -2.34132 -0.30049 -0.00314 1.24927 -0.27821 0.19616 -1.38809 0.00396 0.00796 0.01710 -1.83981 0.97473 -0.02925 -0.16210 -2.58014 0.56812 -0.85675 -1.70273 -0.11033 -0.04764 -0.02337 0.01131 -0.12497 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13253 0.85915 0.98277 0.84714 1.25224 1.20065 0.92187 0.34285 0.28250 0.33320 1.17413 0.81442 0.72985 0.70048 0.85866 0.95534 0.95415 0.13159 0.21160 0.21367 1.17459 0.81388 0.76156 0.27605 0.96262 0.82736 0.73912 -0.04835 0.19618 0.15937 1.17446 0.81385 0.74766 0.36122 0.95569 0.82199 0.82423 0.01158 0.16773 0.19619 1.17453 0.81405 0.79621 0.43535 0.89444 0.95168 0.69162 0.10557 0.11017 0.16366 0.50667 0.23071 0.50543 0.23371 0.50721 0.23463 0.51648 0.29208 -3.8011 1.6208 0.0145 4.1323 -27.3388 -28.6819 -28.5343 4.9177 -0.0550 -0.0020 0.8462 -0.4969 -0.3493 4.9177 -0.0550 -0.0020 -25.7641 0.4396 0.9088 3.4621 6.6646 0.1663 3.2361 -0.8946 -0.8640 0.1411 -624.2144 -58.7353 -33.8317 10.8301 -0.4429 -2.1890 0.6822 -2.7644 -0.2373 -108.1557 -102.5287 -15.8487 -0.8325 2.5344 -2.3435 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.2,3.2,4.3,5.1/rA:9O1CC2C2C3HHHH/rB:;s2;s3;s1s4;s2;s2;s2;s5;/rC:;;;;;;;;; 0.000000 4.989953 0.000000 3.566913 1.465695 0.000000 2.402077 2.705208 1.239516 0.000000 1.262706 4.150310 2.684632 1.445217 0.000000 5.311461 1.105037 2.129454 3.268456 4.666384 0.000000 5.461783 1.106366 2.120788 3.258608 4.651340 1.784829 0.000000 5.645533 1.104994 2.132128 3.273959 4.663642 1.794340 1.787042 0.000000 2.071451 4.709688 3.296207 2.157986 1.116480 5.376328 5.193861 5.020507 0.000000 40.6617434 2.0503655 1.9763991 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= 57 57 57 57 57 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 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= 741 NPrTT= 3858 LenC2= 719 LenP2D= 2880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.51D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 57 57 57 57 57 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -229.552827988295 -229.584728109002 -0.031900120708 -229.617810560137 -0.033082451134 -229.461111027825 0.156699532311 -229.648833942068 -0.187722914243 -229.659937656379 -0.011103714311 -229.660465579259 -0.000527922879 -229.660489450485 -0.000023871227 -229.660490601758 -0.000001151273 -229.660486332119 0.000004269640 -229.660486345429 -0.000000013310 -229.660486343531 0.000000001898 -229.660486348117 -0.000000004586 -229.660486348845 -0.000000000728 -229.660486348854 -0.000000000009 -229.660486348860 -0.000000000005 -229.660486349 16 2.288488808966e+02 -8.070421165647e+02 2.130991019860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 402653184 MDV= 401159213 LenX= 401159213 LenY= 401155408 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49546122e+00 6.37688873e-01 5.69919576e-03 1 2 3 4 5 6 7 8 9 8 6 6 6 6 1 1 1 1 0.047265975 -0.039575224 0.000002756 0.004669508 0.000730331 -0.002170169 -0.073171247 -0.011368651 0.000677360 0.061436672 0.018829305 -0.000004003 -0.036071139 0.023693886 0.000001475 -0.001840664 -0.006103815 -0.002565181 -0.002322271 -0.000653631 0.006647888 -0.003681905 0.005341685 -0.002585818 0.003715071 0.009106115 -0.000004308 0.073171247 0.023994851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -229.666630949069 -229.666671955129 -0.000041006060 -229.666651565687 0.000020389442 -229.666716126484 -0.000064560797 -229.666716408060 -0.000000281576 -229.666716681359 -0.000000273299 -229.666716690682 -0.000000009324 -229.666716691055 -0.000000000373 -229.666716691086 -0.000000000031 -229.666716691085 0.000000000001 -229.666716691 10 2.284780796560e+02 -8.013695084509e+02 2.104815935495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 402653184 MDV= 401159213 LenX= 401159213 LenY= 401155408 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= 1711 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 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 -18.772115 -10.007324 -9.950629 -9.940694 -9.927795 -0.959463 -0.738584 -0.679251 -0.597375 -0.467775 -0.435119 -0.408332 -0.407547 -0.380671 -0.358748 -0.260175 -0.255657 -0.216229 -0.108588 -0.010664 0.049053 0.067678 0.110606 0.130175 0.161499 0.168446 0.184199 0.211161 0.223941 0.224915 0.228425 0.264529 0.278017 0.309268 0.360363 0.372197 0.453820 0.483585 0.508166 0.558758 0.631487 0.693691 0.704338 0.812130 0.848330 0.879157 0.893062 1.016256 1.024512 1.104910 1.122716 1.195027 1.609163 22.261460 22.519999 22.594904 22.770731 41.491180 29.117718 15.957482 15.954521 15.956697 15.952604 2.677450 1.652284 1.638865 1.753628 1.338416 1.362912 0.965194 0.983164 2.346969 1.568059 1.447197 1.233221 2.332660 1.880314 1.477454 1.685305 1.242979 1.420198 1.061409 1.063401 1.149584 1.224314 1.637187 1.553854 1.183081 1.504231 1.198745 1.210573 1.419224 1.284565 1.790544 2.403311 1.601599 1.966050 3.014931 1.840882 2.239984 2.665692 2.731536 3.263966 2.988516 3.471919 2.507785 2.522785 3.099086 3.375015 2.562202 4.972156 57.387602 57.389154 57.375742 57.440740 105.847643 2.284780796560D+02 PT125.700S 2017-07-10T15:08:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O C C C C H H H H -0.154912 -0.743912 0.137616 -0.074588 -0.137269 0.262612 0.260854 0.258162 0.191437 0.00000 -0.95946 -0.73858 -0.67925 -0.59738 -0.46778 -0.43512 -0.40833 -0.40755 -0.38067 -0.35875 -0.26017 -0.25566 -0.21623 -0.10859 -0.01066 0.04905 0.06768 0.11061 0.13018 0.16150 0.16845 0.18420 0.21116 0.22394 0.22492 0.22843 0.26453 0.27802 0.30927 0.36036 0.37220 0.45382 0.48358 0.50817 0.55876 0.63149 0.69369 0.70434 0.81213 0.84833 0.87916 0.89306 1.01626 1.02451 1.10491 1.12272 1.19503 1.60916 22.26146 22.52000 22.59490 22.77073 41.49118 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 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 -18.77212 -10.00732 -9.95063 -9.94069 -9.92779 -0.95946 -0.73858 -0.67925 -0.59738 -0.46778 -0.43512 -0.40833 -0.40755 -0.38067 -0.35875 -0.26017 -0.25566 -0.21623 -0.10859 -0.01066 0.04905 0.06768 0.11061 0.13018 0.16150 0.16845 0.18420 0.21116 0.22394 0.22492 0.22843 0.26453 0.27802 0.30927 0.36036 0.37220 0.45382 0.48358 0.50817 0.55876 0.63149 0.69369 0.70434 0.81213 0.84833 0.87916 0.89306 1.01626 1.02451 1.10491 1.12272 1.19503 1.60916 22.26146 22.52000 22.59490 22.77073 41.49118 0.58055 -0.00004 0.00000 0.00000 0.00000 -0.12071 0.01384 0.02803 0.04191 0.01528 0.00458 0.00255 -0.00835 -0.06176 -0.00005 0.00000 -0.00039 0.00000 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0.00123 0.00947 0.03130 0.08560 -0.05164 0.00067 -0.00067 0.10730 0.00014 0.00100 -0.09903 -0.29379 -0.00025 0.17693 0.00183 0.10502 -0.94356 0.78434 0.32985 -0.01521 -0.61721 0.09465 0.06369 -0.01575 -0.06014 -0.00828 0.82369 -1.79036 -0.00973 -1.98980 -0.73370 -0.01154 1.24611 0.01099 0.34614 -1.29506 -0.00798 -0.00537 0.10918 -1.61383 1.21818 0.02968 0.14373 -2.03519 -1.48282 -0.94912 -1.58175 -0.11170 -0.03736 -0.01617 0.01384 -0.11664 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13261 0.85909 0.98503 0.86868 1.20804 1.21276 0.92109 0.33652 0.31694 0.34210 1.17416 0.81443 0.72855 0.70872 0.85204 0.95127 0.94863 0.12744 0.21416 0.21245 1.17463 0.81395 0.76559 0.30469 0.95021 0.81937 0.72363 -0.05635 0.20348 0.16740 1.17449 0.81393 0.74970 0.38209 0.93919 0.81096 0.81616 0.00152 0.17841 0.20261 1.17459 0.81409 0.79350 0.44556 0.87995 0.94118 0.68328 0.09927 0.11038 0.17786 0.50199 0.23537 0.50016 0.23946 0.50251 0.23954 0.50948 0.30145 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O C C C C H H H H -0.182855 -0.731847 0.133400 -0.069075 -0.119660 0.262641 0.260378 0.257949 0.189068 0.00000 -1.67538134e+00 6.23631868e-01 8.84654686e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2584 1.5851 0.0225 4.5439 -27.9331 -28.7953 -28.8285 4.8911 -0.0855 0.0002 0.5859 -0.2763 -0.3095 4.8911 -0.0855 0.0002 -32.9860 0.8343 1.0449 2.7853 6.6605 0.1668 2.4511 -0.8155 -0.8694 0.1536 -659.7688 -58.1819 -34.6078 11.6543 -0.9167 -1.4587 0.7070 -3.3692 -0.2382 -112.5826 -107.7085 -15.9547 -0.8115 2.5192 -2.2631 0 -229.6667167 6.86E-9 2.401E-4 0.4355862,-0.205446,-0.2301401,3.6363795,-0.06354,0.0001128 C01 [X(C4H4O1)] -1.6753813 0.6236319 0.0088465 @ 0.000207081 0.000267008 0.000035926 -0.000133434 -0.000015325 0.000186479 0.000086702 -0.000006292 -0.000170915 -0.000894263 -0.000273260 0.000074666 0.000154771 0.000211154 -0.000074848 0.000019180 0.000152310 0.000038199 -0.000011125 0.000015475 -0.000173444 0.000049656 -0.000149681 0.000060516 0.000521432 -0.000201388 0.000023420 64.04220000000001 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.2,3.2,4.3,5.1/rA:9O1CC2C2C3HHHH/rB:;s2;s3;s1s4;s2;s2;s2;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000136875 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C4H4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 64.04220000000001 0 1 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.2,3.2,4.3,5.1/rA:9O1CC2C2C3HHHH/rB:;s2;s3;s1s4;s2;s2;s2;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1904.inp" -scrdir="/scratch/" chk=000136875-Freq.chk nprocshared=8 mem=21GB #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 000136875 1 2 3 4 5 6 7 8 9 16 12 12 12 12 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 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| 0.000894 0.000240 0.060735 0.021389 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.115564e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 132.7431146798 58 136 58 18 18 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 64.04220000000001 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.2,3.2,4.3,5.1/rA:9O1CC2C2C3HHHH/rB:;s2;s3;s1s4;s2;s2;s2;s5;/rC:;;;;;;;;; 0.000000 4.989953 0.000000 3.566912 1.465696 0.000000 2.402077 2.705208 1.239516 0.000000 1.262706 4.150310 2.684631 1.445217 0.000000 5.311461 1.105038 2.129454 3.268456 4.666383 0.000000 5.461783 1.106365 2.120789 3.258607 4.651340 1.784829 0.000000 5.645533 1.104994 2.132128 3.273959 4.663642 1.794339 1.787042 0.000000 2.071452 4.709688 3.296207 2.157986 1.116480 5.376328 5.193861 5.020507 0.000000 C4H4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:2,3,4,5,1/CRV:2.2,3.2,4.3,5.1/rA:9O1CC2C2C3HHHH/rB:;s2;s3;s1s4;s2;s2;s2;s5;/rC:;;;;;;;;; 40.6617193 2.0503657 1.9763992 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= 741 NPrTT= 3858 LenC2= 719 LenP2D= 2880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 2.51D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 57 57 57 57 57 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -229.562929290461 -229.589779886079 -0.026850595618 -229.620098016714 -0.030318130635 -229.461617357816 0.158480658898 -229.656702201658 -0.195084843842 -229.665738853013 -0.009036651356 -229.666652930180 -0.000914077166 -229.666704696132 -0.000051765952 -229.666705811376 -0.000001115244 -229.666717116870 -0.000011305494 -229.666717128287 -0.000000011417 -229.666717127916 0.000000000371 -229.666717129539 -0.000000001623 -229.666717130420 -0.000000000880 -229.666717130425 -0.000000000005 -229.666717130430 -0.000000000005 -229.666717130 16 2.284780765142e+02 -8.013694894468e+02 2.104815811224e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371876. IVT= 29568 IEndB= 29568 NGot= 2818572288 MDV= 2817078105 LenX= 2817078105 LenY= 2817074300 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= 1711 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= 2818572136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343471. 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= 1711 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= 2.40D-15 3.33D-09 XBig12= 2.41D+02 1.32D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.40D-15 3.33D-09 XBig12= 1.45D+02 2.89D+00. 27 vectors produced by pass 2 Test12= 2.40D-15 3.33D-09 XBig12= 5.88D-01 1.60D-01. 27 vectors produced by pass 3 Test12= 2.40D-15 3.33D-09 XBig12= 1.88D-04 2.75D-03. 19 vectors produced by pass 4 Test12= 2.40D-15 3.33D-09 XBig12= 1.01D-08 2.55D-05. 4 vectors produced by pass 5 Test12= 2.40D-15 3.33D-09 XBig12= 4.16D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 131 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.109 0.297 31.685 -0.264 0.013 23.672 188.978 -10.403 53.575 -0.956 0.117 32.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT53.900S 2017-07-10T15:08:16.000+02:00 -18.77211 -10.00732 -9.95063 -9.94069 -9.92780 -0.95946 -0.73858 -0.67925 -0.59738 -0.46778 -0.43512 -0.40833 -0.40755 -0.38067 -0.35875 -0.26018 -0.25566 -0.21623 -0.10859 -0.01066 0.04905 0.06768 0.11061 0.13018 0.16150 0.16845 0.18420 0.21116 0.22394 0.22492 0.22842 0.26453 0.27802 0.30927 0.36036 0.37220 0.45382 0.48358 0.50817 0.55876 0.63148 0.69369 0.70434 0.81213 0.84833 0.87916 0.89306 1.01626 1.02451 1.10491 1.12272 1.19502 1.60917 22.26146 22.52000 22.59490 22.77073 41.49118 1-A. 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