Gaussian 09 GINC-KIMIK2029 CBGUSER 000137009 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 48.0428 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:10C3C3C3C3HHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7355.inp" -scrdir="/scratch/" chk=000137009.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 000137009 1 2 3 4 5 6 7 8 9 10 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 3 3 4 4 2 3 5 4 6 7 8 9 10 1.4431 1.3378 1.0868 1.3377 1.0867 1.085 1.085 1.0848 1.0849 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 2 2 3 1 1 4 1 1 7 2 2 9 1 1 1 2 2 2 3 3 3 4 4 4 3 5 5 4 6 6 7 8 8 9 10 10 123.354 117.8851 118.7609 123.3253 117.8956 118.7791 120.2526 122.0331 117.7143 120.2515 122.0357 117.7128 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 3 3 5 5 2 2 5 5 1 1 6 6 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 6 4 6 7 8 7 8 9 10 9 10 180.0 -0.006 -0.006 179.9881 180.0 0.0 0.006 -179.994 180.0 0.0 0.006 -179.994 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 43 100 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 10 10 10 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= 666 NPrTT= 3342 LenC2= 664 LenP2D= 2728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 3.20D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01518 0.02233 0.02233 0.02912 0.02912 0.02912 0.02912 0.15103 0.15998 0.16000 0.16000 0.16000 0.16120 0.21988 0.22021 0.34863 0.35191 0.35297 0.35405 0.35406 0.35451 0.40875 0.57711 0.59160 RFO step: Lambda=-2.58434575D-06 EMin= 1.51829602D-02 1 2 3 0.00137936 0.00000112 0.00000000 0.00000104 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.77000 2.57931 2.07953 2.57931 2.07952 2.06949 2.07334 2.06950 2.07334 2.16846 2.03320 2.08153 2.16839 2.03324 2.08155 2.12333 2.12094 2.03892 2.12335 2.12092 2.03892 3.14156 -0.00004 -0.00004 3.14154 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00001 -3.14158 0.00022 -0.00028 -0.00005 -0.00029 -0.00004 -0.00002 0.00003 -0.00002 0.00003 -0.00011 -0.00010 0.00021 -0.00010 -0.00010 0.00021 0.00027 -0.00020 -0.00007 0.00027 -0.00020 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 -0.00036 0.00009 -0.00036 0.00009 -0.00007 0.00009 -0.00007 0.00009 -0.00038 0.00013 0.00024 -0.00037 0.00013 0.00024 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00081 -0.00025 -0.00018 -0.00025 -0.00018 -0.00001 0.00004 -0.00001 0.00004 -0.00029 -0.00085 0.00114 -0.00025 -0.00088 0.00112 0.00180 -0.00128 -0.00052 0.00179 -0.00127 -0.00051 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00051 -0.00061 -0.00009 -0.00062 -0.00008 -0.00008 0.00013 -0.00008 0.00013 -0.00066 -0.00072 0.00138 -0.00062 -0.00074 0.00136 0.00180 -0.00138 -0.00041 0.00178 -0.00137 -0.00041 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 2.77051 2.57869 2.07944 2.57869 2.07943 2.06942 2.07348 2.06942 2.07348 2.16779 2.03248 2.08291 2.16777 2.03250 2.08292 2.12513 2.11955 2.03851 2.12513 2.11954 2.03851 3.14157 -0.00002 -0.00002 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000133 0.003604 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456916e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 3 3 4 4 2 3 5 4 6 7 8 9 10 1.4658 1.3649 1.1004 1.3649 1.1004 1.0951 1.0972 1.0951 1.0972 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 3 1 1 4 1 1 7 2 2 9 1 1 1 2 2 2 3 3 3 4 4 4 3 5 5 4 6 6 7 8 8 9 10 10 124.2433 116.4938 119.2628 124.2396 116.4961 119.2643 121.6578 121.5207 116.8215 121.6589 121.5197 116.8214 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3 3 5 5 2 2 5 5 1 1 6 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 4 6 7 8 7 8 9 10 9 179.9981 -0.0023 -0.0023 179.9972 -179.9999 0.0002 0.0006 180.0007 -179.9999 0.0002 0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:10C3C3C3C3HHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 1.443125 0.000000 1.337776 2.448501 0.000000 2.448138 1.337738 3.672208 0.000000 1.086755 2.175007 2.090389 2.690938 0.000000 2.175108 1.086736 2.691672 2.090532 3.121086 0.000000 2.104605 3.429550 1.084981 4.551154 2.407353 3.771763 0.000000 2.122862 2.721732 1.084974 4.054466 3.072618 2.510672 1.857222 0.000000 3.429161 2.104444 4.551311 1.084844 3.770927 2.407518 5.504216 4.751235 0.000000 2.721146 2.122788 4.053994 1.084898 2.509612 3.072653 4.750470 4.662899 1.857026 0.000000 41.9205220 4.4929564 4.0580254 -0.66724 -0.54454 -0.49812 -0.41805 -0.41626 -0.34396 -0.34110 -0.30405 -0.29291 -0.20727 -0.05810 0.03288 0.10229 0.12626 0.13440 0.14952 0.17009 0.21700 0.22193 0.24726 0.27325 0.29965 0.30638 0.32446 0.32657 0.37780 0.39932 0.40784 0.44553 0.50541 0.50760 0.58110 0.58341 0.69185 0.82895 0.88366 0.91811 1.02199 1.14806 1.18095 1.21593 1.31254 1.37146 22.32211 22.49349 22.67704 22.72986 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 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 -9.90358 -9.90336 -9.89160 -9.89159 -0.73699 -0.66724 -0.54454 -0.49812 -0.41805 -0.41626 -0.34396 -0.34110 -0.30405 -0.29291 -0.20727 -0.05810 0.03288 0.10229 0.12626 0.13440 0.14952 0.17009 0.21700 0.22193 0.24726 0.27325 0.29965 0.30638 0.32446 0.32657 0.37780 0.39932 0.40784 0.44553 0.50541 0.50760 0.58110 0.58341 0.69185 0.82895 0.88366 0.91811 1.02199 1.14806 1.18095 1.21593 1.31254 1.37146 22.32211 22.49349 22.67704 22.72986 0.41616 0.43240 -0.01468 -0.00538 -0.08760 -0.05522 0.04598 -0.05329 0.00732 -0.02572 -0.00070 0.01472 0.01063 0.00000 0.00000 0.00000 0.00001 -0.00312 0.04799 -0.04279 0.01028 0.03391 -0.02198 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0.00063 0.02426 -0.00001 0.00000 -0.00001 -0.00002 1.54067 -0.43490 -0.86414 0.93086 -0.40995 1.50594 -0.54843 0.02826 -0.00010 0.18388 1.97314 -0.00002 -0.01266 -0.00017 -0.91795 -0.00001 -2.08445 0.72971 0.97066 -3.53946 1.03738 2.76418 -2.23636 -0.65727 2.20273 0.16065 -0.73986 2.02279 2.79473 1.33199 -1.80923 -0.03953 -0.32484 0.31528 -0.01624 0.00020 0.00648 -0.00095 -0.00299 0.05398 0.03406 -0.02762 0.04020 0.00256 0.02099 -0.02537 -0.03780 0.13026 -0.00010 -0.00001 0.00001 -0.00005 -0.19941 0.30129 -0.56995 0.33891 1.00398 -0.76095 -1.62519 -1.22119 -0.00023 -0.32938 -1.14326 0.00073 0.52406 0.00074 3.10604 0.00008 -5.00170 2.35194 -2.46137 2.38047 -2.42815 2.73785 0.57913 0.84011 0.45932 1.53872 0.88942 0.32042 0.63838 4.23012 3.96496 0.10232 0.15122 0.10727 0.22583 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00008 0.12071 0.10913 -0.27472 0.80873 0.00001 -0.00015 0.00000 0.00001 0.00011 -0.00003 -0.00005 -0.00003 0.33910 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-0.07571 0.12196 0.03291 -0.06881 0.16263 -0.11256 -0.13318 -0.13886 0.00008 0.00000 0.00000 -0.00001 0.03488 -0.00783 -0.07332 -0.04004 0.05902 -0.12493 -0.00060 -0.01508 -0.00001 0.10245 -0.05155 0.00012 0.10956 -0.00004 -0.10308 0.00000 0.07694 0.17737 0.00769 0.02517 0.06742 -0.12278 0.07039 -0.10586 0.02650 0.78759 -0.77935 0.54678 0.39140 -0.57968 0.55917 0.02253 0.01565 0.01302 0.00208 -0.00085 -0.00117 0.00006 0.00293 -0.00053 -0.03179 0.02557 0.01795 -0.00903 0.06285 -0.15189 -0.10432 -0.10132 0.00005 0.00000 0.00000 -0.00003 0.44219 -0.21678 -0.81087 -0.96935 0.29840 -1.19861 0.12014 -0.34260 -0.00022 1.16386 0.12797 0.00053 0.54600 -0.00049 -1.43462 0.00002 -0.24255 0.78096 1.61712 2.46211 1.55900 -0.57412 -0.40799 0.21705 -0.95439 -1.20526 1.91757 -0.89551 -1.96799 1.49445 -2.06479 -0.04110 -0.06527 -0.12424 -0.01689 -0.00044 -0.00006 -0.00008 -0.00042 0.04394 -0.07167 0.09962 0.11025 0.14943 0.04269 -0.04065 0.18252 0.12578 -0.00008 0.00000 0.00000 0.00001 0.05425 0.00864 0.03878 -0.06141 -0.07865 -0.06061 -0.09060 0.11504 0.00001 0.01199 -0.10778 -0.00009 -0.07911 0.00001 0.02651 0.00000 0.06588 0.17213 -0.07458 -0.09988 0.06466 -0.00280 0.20438 -0.16502 0.24154 0.42723 0.33902 0.89007 -0.94225 0.17960 -0.51718 0.03008 0.00477 0.00390 -0.00502 0.00175 0.00206 0.00041 0.00148 0.00408 -0.01085 0.05887 0.05345 0.04416 0.04264 -0.00319 0.12607 0.12131 -0.00008 0.00000 0.00001 0.00002 0.55756 0.31217 -0.14793 -0.69883 -0.69463 -0.92116 -0.90350 1.23455 0.00022 -0.34679 -1.37239 -0.00060 -0.54974 0.00031 0.96612 -0.00004 0.96538 -0.28436 -1.64869 -2.42033 -1.30334 0.17692 -0.30471 0.87617 -0.53073 -0.85608 -0.78682 -1.49138 2.53083 -1.09762 2.29293 -0.10231 0.03805 0.00069 0.08001 1 C 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.17444 0.81413 0.77056 0.42182 0.93452 0.93390 0.74648 -0.01010 0.06430 0.23288 1.17444 0.81413 0.77056 0.42185 0.93451 0.93393 0.74649 -0.01000 0.06441 0.23284 1.17442 0.81428 0.75793 0.57734 0.94579 0.94004 0.74097 0.13368 0.21868 0.27970 1.17442 0.81428 0.75795 0.57723 0.94584 0.94010 0.74095 0.13372 0.21862 0.27968 0.52016 0.25329 0.52016 0.25319 0.51765 0.26525 0.51756 0.26030 0.51770 0.26514 0.51759 0.26024 0.0005 0.0000 0.0002 0.0005 -22.8759 -21.7981 -28.8540 -0.0881 0.0000 0.0000 1.6335 2.7112 -4.3447 -0.0881 0.0000 0.0000 0.0018 -0.0026 -0.0004 -0.0003 0.0004 -0.0001 0.0007 -0.0008 0.0004 -0.0001 -330.1119 -58.5217 -33.1174 -8.3952 0.0000 0.8185 0.0000 0.0000 0.0000 -63.2673 -74.4776 -17.6793 0.0000 0.0000 -0.3937 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:10C3C3C3C3HHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 1.465819 0.000000 1.364910 2.502647 0.000000 2.502606 1.364913 3.755478 0.000000 1.100438 2.190605 2.131278 2.728477 0.000000 2.190627 1.100433 2.728584 2.131292 3.141798 0.000000 2.152049 3.498404 1.095129 4.652749 2.477751 3.819982 0.000000 2.152346 2.777138 1.097166 4.137497 3.118463 2.545896 1.867453 0.000000 3.498385 2.152064 4.652797 1.095130 3.819883 2.477795 5.620640 4.855890 0.000000 2.777050 2.152337 4.137416 1.097166 2.545722 3.118464 4.855738 4.747739 1.867453 0.000000 41.4344019 4.2985900 3.8945518 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= 52 52 52 52 52 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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= 666 NPrTT= 3342 LenC2= 662 LenP2D= 2708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 3.40D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 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= 52 52 52 52 52 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -155.648657184443 -155.689825575175 -0.041168390732 -155.748404774900 -0.058579199725 -155.747497686398 0.000907088502 -155.749027376536 -0.001529690138 -155.749061318071 -0.000033941535 -155.749106484320 -0.000045166249 -155.749106256494 0.000000227826 -155.749106523464 -0.000000266970 -155.749106526679 -0.000000003215 -155.749106526890 -0.000000000211 -155.749106526907 -0.000000000017 -155.749106526909 -0.000000000001 -155.749106527 13 1.551328188466e+02 -5.691998852202e+02 1.542068134561e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1850899. IVT= 27306 IEndB= 27306 NGot= 939524096 MDV= 938546660 LenX= 938546660 LenY= 938543515 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84684015e-04 -4.17171621e-06 6.25546275e-05 1 2 3 4 5 6 7 8 9 10 6 6 6 6 1 1 1 1 1 1 0.008995165 0.005414671 0.000006599 -0.009078351 -0.005389787 0.000006597 -0.022447270 -0.003628762 -0.000000984 0.022438302 0.003612276 -0.000000984 0.003359620 0.008435513 -0.000004913 -0.003347370 -0.008441938 -0.000004912 -0.007907033 0.001614905 0.000001359 -0.001993635 -0.007525344 -0.000002060 0.007990479 -0.001667794 0.000001359 0.001990092 0.007576259 -0.000002060 0.022447270 0.007469743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -155.752067941648 -155.752079199890 -0.000011258242 -155.752078203238 0.000000996651 -155.752080771893 -0.000002568654 -155.752081030894 -0.000000259001 -155.752081031470 -0.000000000576 -155.752081031481 -0.000000000011 -155.752081031490 -0.000000000009 -155.752081031 8 1.548496465912e+02 -5.653374951492e+02 1.524450485454e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1850899. IVT= 27306 IEndB= 27306 NGot= 939524096 MDV= 938546660 LenX= 938546660 LenY= 938543515 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= 1378 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 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 -9.910905 -9.910733 -9.898443 -9.898432 -0.728291 -0.660926 -0.545310 -0.494733 -0.414829 -0.411276 -0.345674 -0.340675 -0.303347 -0.287582 -0.205771 -0.064231 0.026647 0.099170 0.124883 0.129586 0.144138 0.159013 0.214307 0.214605 0.249034 0.275291 0.295789 0.300268 0.321716 0.322841 0.378424 0.393941 0.404199 0.438122 0.478377 0.503720 0.553686 0.587604 0.662483 0.825896 0.877988 0.910147 1.008776 1.137794 1.170423 1.194952 1.293383 1.347179 22.318452 22.487846 22.656750 22.704300 15.958058 15.955868 15.956575 15.957674 1.537457 1.568104 1.445176 1.151455 1.150505 1.042506 1.358847 1.092591 1.140464 0.990683 1.118860 1.291484 1.302175 1.002123 1.138925 0.973109 1.234010 1.252467 1.140055 0.814324 1.025507 1.276681 1.242888 1.217679 1.493398 1.175497 1.508862 1.947733 1.522595 1.391856 2.448371 1.878798 2.645044 1.423225 2.888882 2.971402 2.986568 3.095432 2.792232 2.569528 2.482297 2.621773 2.765078 2.763256 57.402331 57.391241 57.405105 57.388829 1.548496465912D+02 PT74.100S 2017-07-10T13:36:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C C H H H H H H -0.082945 -0.083177 -0.582825 -0.582799 0.226545 0.226643 0.217101 0.222140 0.217150 0.222166 0.00000 -0.66093 -0.54531 -0.49473 -0.41483 -0.41128 -0.34567 -0.34067 -0.30335 -0.28758 -0.20577 -0.06423 0.02665 0.09917 0.12488 0.12959 0.14414 0.15901 0.21431 0.21461 0.24903 0.27529 0.29579 0.30027 0.32172 0.32284 0.37842 0.39394 0.40420 0.43812 0.47838 0.50372 0.55369 0.58760 0.66248 0.82590 0.87799 0.91015 1.00878 1.13779 1.17042 1.19495 1.29338 1.34718 22.31845 22.48785 22.65675 22.70430 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 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 -9.91090 -9.91073 -9.89844 -9.89843 -0.72829 -0.66093 -0.54531 -0.49473 -0.41483 -0.41128 -0.34567 -0.34067 -0.30335 -0.28758 -0.20577 -0.06423 0.02665 0.09917 0.12488 0.12959 0.14414 0.15901 0.21431 0.21461 0.24903 0.27529 0.29579 0.30027 0.32172 0.32284 0.37842 0.39394 0.40420 0.43812 0.47838 0.50372 0.55369 0.58760 0.66248 0.82590 0.87799 0.91015 1.00878 1.13779 1.17042 1.19495 1.29338 1.34718 22.31845 22.48785 22.65675 22.70430 0.42291 0.42601 0.00791 -0.00840 -0.08698 -0.05444 0.04604 -0.05501 -0.02420 -0.00633 -0.00031 0.01329 0.01076 0.00000 0.00000 0.00000 0.00000 0.00167 -0.04987 -0.04429 0.00788 -0.03855 0.00393 -0.01908 -0.00744 0.00000 -0.00789 0.01651 0.00000 0.00541 0.00000 -0.04294 0.00000 0.00063 -0.05213 0.06566 0.00518 0.00592 0.02084 -0.03360 -0.09888 -0.07478 0.04472 -0.00890 -0.01820 -0.02220 -0.00395 -0.02738 -0.96493 0.68744 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0.00336 -0.01211 0.05795 0.05413 0.03636 -0.05328 -0.00015 0.13288 0.12586 -0.00001 0.00000 0.00000 0.00000 0.58199 -0.26872 -0.07280 -0.75234 0.64916 -1.06796 -0.89776 0.99106 0.00006 -0.39415 -1.39262 -0.00004 -0.34669 -0.00006 0.56734 0.00000 1.03723 -1.64778 0.12604 1.36954 2.16937 0.25914 -0.39444 0.84893 -0.52799 -0.86931 -0.85016 -1.46774 2.46591 0.84134 2.15097 -0.09705 0.03461 -0.00737 -0.08546 1 C 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 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 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 1 C 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 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 1.17449 0.81418 0.76913 0.44633 0.92017 0.92446 0.73995 -0.01057 0.06171 0.23870 1.17449 0.81418 0.76913 0.44634 0.92017 0.92447 0.73995 -0.01056 0.06173 0.23869 1.17446 0.81432 0.75727 0.59189 0.93445 0.93169 0.73539 0.13397 0.20935 0.28596 1.17446 0.81432 0.75727 0.59189 0.93445 0.93168 0.73539 0.13397 0.20933 0.28596 0.51421 0.26900 0.51421 0.26899 0.51264 0.27176 0.51221 0.27286 0.51264 0.27176 0.51221 0.27286 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C C H H H H H H -0.078560 -0.078593 -0.568749 -0.568734 0.216784 0.216799 0.215600 0.214929 0.215601 0.214924 0.00000 1.66622938e-05 2.24206215e-07 6.85170250e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -22.5497 -21.9402 -29.1443 0.0164 0.0000 0.0000 1.9950 2.6045 -4.5996 0.0164 0.0000 0.0000 0.0003 -0.0048 -0.0017 -0.0001 -0.0016 -0.0006 0.0000 -0.0021 -0.0003 -0.0001 -339.5483 -59.3938 -33.7895 -8.8349 0.0000 1.0542 0.0000 0.0000 0.0000 -66.0588 -77.9735 -18.0061 0.0000 0.0000 -0.4506 0 -155.752081 7.528E-9 1.931E-4 1.483256,1.9364173,-3.4196733,0.0122246,0.,0. C01 [X(C4H6)] 0.0000167 0.0000002 0.0000069 @ -0.000562187 0.000017095 0.000000600 0.000563143 -0.000010773 0.000000600 0.000256147 0.000343317 0.000000345 -0.000256221 -0.000347847 0.000000345 0.000139881 -0.000063655 -0.000000776 -0.000140381 0.000061648 -0.000000776 -0.000077858 -0.000149965 0.000000088 0.000062429 -0.000040955 -0.000000257 0.000076735 0.000149677 0.000000088 -0.000061687 0.000041458 -0.000000257 48.0428 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:10C3C3C3C3HHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000137009 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C4H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 48.0428 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:10C3C3C3C3HHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7623.inp" -scrdir="/scratch/" chk=000137009-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 000137009 1 2 3 4 5 6 7 8 9 10 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 (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| 0.000561 0.000192 0.004747 0.002024 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.097250e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 102.2907306220 52 120 52 15 15 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:10C3C3C3C3HHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 0.000000 1.465819 0.000000 1.364909 2.502646 0.000000 2.502606 1.364913 3.755478 0.000000 1.100438 2.190606 2.131278 2.728477 0.000000 2.190627 1.100432 2.728583 2.131292 3.141797 0.000000 2.152049 3.498404 1.095130 4.652749 2.477751 3.819982 0.000000 2.152345 2.777138 1.097166 4.137497 3.118463 2.545897 1.867453 0.000000 3.498385 2.152063 4.652796 1.095130 3.819882 2.477795 5.620640 4.855890 0.000000 2.777050 2.152337 4.137416 1.097165 2.545721 3.118464 4.855738 4.747739 1.867452 0.000000 C4H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3/rA:10C3C3C3C3HHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;; 41.4344046 4.2985913 3.8945529 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= 666 NPrTT= 3342 LenC2= 662 LenP2D= 2708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 52 RedAO= T EigKep= 3.40D-03 NBF= 52 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 52 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= 52 52 52 52 52 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -155.662111134215 -155.698949974370 -0.036838840155 -155.751774278003 -0.052824303633 -155.751100372062 0.000673905941 -155.752009316230 -0.000908944169 -155.752040819590 -0.000031503360 -155.752079313849 -0.000038494259 -155.752079325593 -0.000000011743 -155.752079322129 0.000000003463 -155.752079328688 -0.000000006558 -155.752079329188 -0.000000000501 -155.752079329198 -0.000000000010 -155.752079329201 -0.000000000003 -155.752079329 13 1.548496577270e+02 -5.653375350175e+02 1.524450673393e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1850987. IVT= 27394 IEndB= 27394 NGot= 939524096 MDV= 938546572 LenX= 938546572 LenY= 938543427 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= 1378 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1824939. 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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.68D-15 3.03D-09 XBig12= 2.74D+02 1.59D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.68D-15 3.03D-09 XBig12= 3.72D+01 2.17D+00. 30 vectors produced by pass 2 Test12= 1.68D-15 3.03D-09 XBig12= 2.89D-01 1.16D-01. 30 vectors produced by pass 3 Test12= 1.68D-15 3.03D-09 XBig12= 6.92D-05 2.17D-03. 11 vectors produced by pass 4 Test12= 1.68D-15 3.03D-09 XBig12= 3.03D-09 1.50D-05. 1 vectors produced by pass 5 Test12= 1.68D-15 3.03D-09 XBig12= 3.66D-14 4.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 132 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.851 6.393 36.983 0.000 0.000 18.131 185.743 26.806 60.122 0.000 0.000 23.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT63.900S 2017-07-10T13:37:25.000+02:00 -9.91090 -9.91073 -9.89844 -9.89843 -0.72829 -0.66093 -0.54531 -0.49473 -0.41483 -0.41128 -0.34567 -0.34067 -0.30335 -0.28758 -0.20577 -0.06423 0.02665 0.09917 0.12488 0.12959 0.14414 0.15901 0.21431 0.21461 0.24903 0.27529 0.29579 0.30027 0.32172 0.32284 0.37842 0.39394 0.40420 0.43812 0.47838 0.50372 0.55369 0.58761 0.66248 0.82590 0.87799 0.91015 1.00878 1.13779 1.17042 1.19495 1.29338 1.34718 22.31845 22.48785 22.65675 22.70430 1-A. 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