Gaussian 09 GINC-KIMIK2079 CBGUSER 000190331 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 26.017400000000002 0 1 AuxInfo=1/0/N:2,1/rA:7NCHHHHH/rB:s1;s2;s2;s2;s1;s1;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25331.inp" -scrdir="/scratch/" chk=000190331.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190331 1 2 3 4 5 6 7 14 12 1 1 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 1 1 1 1 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 1 1 1 2 2 2 2 6 7 3 4 5 1.4879 1.0156 1.0156 1.0997 1.1032 1.1032 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 2 2 6 1 1 1 3 3 4 1 1 1 2 2 2 2 2 2 6 7 7 3 4 5 4 5 5 110.032 110.032 106.721 115.253 109.0824 109.0831 108.1741 108.1743 106.7425 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 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 3 4 5 58.6524 -63.2243 -179.4702 -58.6633 179.46 63.2141 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 31 100 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 7 7 7 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= 253 NPrTT= 1233 LenC2= 254 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 30 RedAO= T EigKep= 1.12D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00528 0.01461 0.06561 0.07392 0.15948 0.16000 0.16000 0.16034 0.16651 0.32961 0.33328 0.33422 0.36392 0.45041 0.48463 RFO step: Lambda=-9.25652615D-07. 1 2 3 0.00159809 0.00000524 0.00000000 0.00003081 0.00003040 0.00003040 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 2.78237 1.93208 1.93205 2.11173 2.08801 2.08804 2.00615 2.00594 1.95849 2.01895 1.91013 1.91006 1.87699 1.87680 1.86465 1.15749 -0.96531 -3.00320 -1.15564 3.00475 0.96685 0.00003 0.00038 0.00038 -0.00021 0.00008 0.00009 0.00002 0.00003 0.00007 -0.00006 0.00008 0.00009 0.00001 0.00001 -0.00015 0.00008 0.00004 0.00013 -0.00008 -0.00012 -0.00003 -0.00094 -0.00063 -0.00063 0.00010 0.00003 0.00004 0.00135 0.00134 0.00109 0.00014 0.00040 0.00040 -0.00042 -0.00043 -0.00013 0.00221 0.00235 0.00205 -0.00205 -0.00191 -0.00221 -0.00020 0.00087 0.00088 -0.00061 0.00027 0.00028 0.00074 0.00084 0.00207 -0.00020 0.00021 0.00033 0.00040 0.00044 -0.00129 0.00276 0.00222 0.00346 -0.00208 -0.00262 -0.00138 -0.00114 0.00024 0.00025 -0.00051 0.00030 0.00032 0.00203 0.00212 0.00307 -0.00006 0.00061 0.00073 -0.00003 0.00001 -0.00142 0.00499 0.00459 0.00553 -0.00415 -0.00455 -0.00361 2.78124 1.93232 1.93231 2.11122 2.08831 2.08836 2.00818 2.00806 1.96156 2.01889 1.91074 1.91078 1.87696 1.87681 1.86324 1.16248 -0.96072 -2.99767 -1.15979 3.00020 0.96324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000145 0.004655 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.648533e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 1 2 2 2 2 6 7 3 4 5 1.4724 1.0224 1.0224 1.1175 1.1049 1.1049 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 2 2 6 1 1 1 3 3 4 1 1 1 2 2 2 2 2 2 6 7 7 3 4 5 4 5 5 114.944 114.932 112.213 115.6773 109.4426 109.4382 107.5433 107.5328 106.8368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 D1 D2 D3 D4 D5 6 6 6 7 7 1 1 1 1 1 2 2 2 2 2 3 4 5 3 4 66.3192 -55.308 -172.0709 -66.2133 172.1595 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 26.017400000000002 AuxInfo=1/0/N:2,1/rA:7NCHHHHH/rB:s1;s2;s2;s2;s1;s1;/rC:;;;;;;; 0.000000 1.487933 0.000000 2.195316 1.099700 0.000000 2.122351 1.103225 1.784171 0.000000 2.122358 1.103224 1.784171 1.770716 0.000000 1.015641 2.069005 2.495044 2.434299 2.968469 0.000000 1.015640 2.069005 2.495105 2.968463 2.434244 1.629913 0.000000 102.4386684 22.1510703 21.3069266 -0.38543 -0.35219 -0.32001 -0.17295 0.06647 0.12292 0.13763 0.17711 0.17887 0.19976 0.26805 0.27815 0.33569 0.50477 0.53404 0.54296 0.81744 0.93277 0.95822 0.98101 1.06761 1.06943 1.34100 22.53638 31.45301 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 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 -13.96881 -9.90567 -0.79461 -0.59385 -0.43499 -0.38543 -0.35219 -0.32001 -0.17295 0.06647 0.12292 0.13763 0.17711 0.17887 0.19976 0.26805 0.27815 0.33569 0.50477 0.53404 0.54296 0.81744 0.93277 0.95822 0.98101 1.06761 1.06943 1.34100 22.53638 31.45301 0.59308 0.00000 -0.11871 0.04702 0.00000 0.01927 0.00459 0.00000 0.04376 -0.07086 0.02327 0.00000 0.00809 -0.00001 0.01349 -0.01440 0.00000 0.03703 0.00515 0.00000 -0.02339 0.00512 0.03406 0.00000 0.11496 0.00001 -0.01444 0.10199 -0.00902 -1.76115 0.44326 0.00006 -0.15222 0.06068 0.00000 0.02529 0.00594 0.00000 0.05743 -0.09112 0.02852 0.00000 0.00996 -0.00001 0.01779 -0.01959 0.00000 0.05148 0.00962 0.00000 -0.03033 0.01148 0.04825 0.00000 0.18004 0.00001 -0.02176 0.17502 0.00572 1.92387 0.01349 -0.00031 0.43455 -0.17695 0.00000 -0.08077 -0.01934 0.00000 -0.18251 0.21149 -0.03199 0.00000 -0.00040 0.00001 -0.05501 0.07153 -0.00002 -0.23340 -0.10749 0.00000 0.06716 -0.13686 -0.21332 0.00001 -1.36659 -0.00010 0.15009 -1.80427 0.01275 -0.46488 -0.01071 0.00223 0.34564 -0.18117 0.00000 -0.06810 0.00039 0.00000 -0.19404 1.61760 -0.69410 0.00005 -0.45092 0.00057 -0.19964 0.22220 -0.00006 0.13839 0.39074 0.00007 0.51690 -0.41522 -0.25945 0.00001 2.36106 0.00018 -0.26063 3.88827 -0.10380 0.56470 0.00049 -0.00037 0.05495 0.17412 0.00000 -0.36025 0.31788 -0.00001 0.18837 0.00066 -0.26286 -0.00001 0.37683 -0.00049 0.04792 -0.17313 0.00004 -0.24151 -0.70802 0.00003 0.53128 -0.26216 0.10593 0.00000 0.26316 0.00003 -0.04450 -0.13611 0.01324 -0.00143 0.00015 0.00001 0.01118 -0.00975 0.48325 0.01868 0.00424 -0.26859 0.05325 0.02097 0.00144 0.48501 -0.01587 0.09213 0.01178 -0.00055 0.24225 -0.00259 -0.05454 -0.75279 -0.06297 0.00306 -0.01355 -0.64772 -0.01856 0.03636 -0.00117 0.01359 -0.00041 -0.00055 0.00172 0.00010 0.12438 -0.10841 -0.04345 0.20782 0.04724 0.02414 0.59232 0.23327 0.01577 -0.04362 -0.17803 -0.00805 0.13028 -0.00660 -0.02177 -0.02866 -0.60704 0.06757 -0.70129 0.03411 -0.15025 0.05824 -0.20638 -0.00328 -0.01282 0.15116 -0.00458 -0.00613 -0.00121 0.00235 -0.00291 0.01976 0.00000 -0.07243 0.09419 0.00000 0.13581 -0.04297 -0.99311 0.00003 0.62959 -0.00082 -0.12686 -0.00589 -0.00002 -0.59963 1.44571 -0.00007 -1.36308 -0.52034 -0.48085 0.00000 -0.52105 -0.00023 0.40652 1.25980 -0.10350 0.06716 -0.00018 -0.00007 0.00307 -0.00223 0.08860 0.00542 0.00201 -0.07336 0.03332 0.04076 0.02605 1.33072 -0.04471 0.01357 0.04228 -0.01965 0.09668 0.00568 0.06133 2.28152 0.14691 0.03819 -0.00362 0.89739 0.05101 0.21566 -0.00208 0.01986 0.00273 0.00561 -0.00201 -0.00079 0.03414 -0.02477 -0.00797 0.06028 0.02243 0.00659 0.37055 0.45307 0.28905 -0.11968 -0.49799 -0.00061 0.46886 -0.21873 -0.00862 0.06308 0.68332 -0.20489 1.63672 0.42444 -0.04076 -0.08065 0.56746 -0.01932 -0.02541 0.22096 0.03038 0.06241 0.00001 0.60047 -0.05962 -0.11069 0.00000 -0.00301 -0.00357 0.00000 -0.00782 -0.00411 -0.09542 0.00001 -0.02440 0.00003 0.00049 -0.00627 0.00000 -0.03481 -0.03151 0.00000 0.02431 0.10745 0.10915 -0.00001 -0.02653 0.00000 0.00129 -0.00267 -1.76131 0.00860 0.00007 0.43407 -0.07469 -0.13993 0.00000 -0.00369 -0.00447 0.00000 -0.00992 -0.00531 -0.12594 0.00001 -0.03235 0.00004 0.00033 -0.00893 0.00000 -0.04752 -0.04447 0.00000 0.03148 0.18390 0.17004 -0.00001 -0.03182 0.00000 -0.00222 -0.01241 1.93455 -0.01323 -0.00039 0.01885 0.20120 0.39477 0.00000 0.00352 0.01675 0.00000 0.03727 0.01451 0.33082 -0.00002 0.06897 -0.00007 0.01305 0.04652 -0.00001 0.17738 0.25220 0.00002 -0.08912 -1.93449 -1.38509 0.00007 0.10348 -0.00007 0.13324 0.53495 -0.50238 0.02888 0.00379 -0.01947 0.14146 0.36311 0.00000 -0.00033 0.00197 0.00000 -0.04836 0.37252 2.80310 -0.00016 1.28016 -0.00153 -0.12380 -0.12125 0.00004 0.87181 -1.11555 -0.00009 0.23420 5.06844 3.68865 -0.00017 -0.64158 0.00024 -0.48953 -3.23978 0.80719 -0.23721 -0.00026 -0.00013 -0.10405 0.09389 0.00000 0.37204 -0.27012 0.00001 -0.07029 0.24670 0.03256 -0.00001 0.31802 -0.00041 -0.06226 0.03747 -0.00001 -1.05226 -0.06235 0.00001 0.12138 0.09581 -0.31462 0.00002 0.28803 0.00003 -0.02235 0.27715 -0.00916 0.02071 0.00000 0.00001 0.00076 -0.00135 0.26605 0.02605 0.03875 0.47191 -0.01157 0.00090 0.00578 0.11077 -0.01489 0.53845 -0.05165 -0.07248 -0.84091 -0.00509 0.00344 -0.11298 -0.00582 -0.00187 -0.00080 -0.04404 0.00553 -0.51411 0.04505 -0.00514 -0.00027 -0.00038 0.00004 0.00011 0.00849 -0.01495 -0.02392 0.28973 0.43090 -0.04244 -0.12874 0.01004 0.06441 -0.00991 -0.17335 -0.04815 -0.57539 -0.80422 0.07575 -0.05660 0.03828 0.01014 -0.06495 -0.02085 -0.00876 0.00394 0.06126 0.04602 0.50336 -0.05707 -0.00303 -0.00425 -0.00140 0.00005 0.00702 0.01870 0.00000 0.07213 -0.06469 0.00000 -0.00714 0.75648 -0.73460 0.00002 1.44311 -0.00183 -0.36289 -0.22754 0.00003 1.06671 0.50109 -0.00007 -0.77899 0.06801 0.27184 -0.00003 -0.41327 -0.00014 0.19451 1.01903 0.00440 0.08086 0.00003 0.00004 0.00027 0.00106 0.10413 0.00541 0.01168 0.12571 0.00124 -0.03170 -0.02417 -1.10699 0.01850 1.63313 -0.16685 0.14795 1.41463 0.00130 -0.05666 -0.79101 -0.05938 -0.04333 0.02086 0.47687 -0.01045 1.22390 -0.11857 0.00389 -0.00151 0.00018 0.00037 0.00040 0.00302 0.01172 -0.00936 0.06017 0.12998 -0.01131 0.01386 -0.35222 -0.26763 0.09972 0.18295 -0.14698 -1.85464 1.64193 -0.12762 0.01454 -0.63062 0.07094 -0.66146 -0.48179 0.23146 -0.04289 -0.11594 -0.10955 -1.32397 0.04289 -0.01677 0.00194 -0.00021 -0.00061 0.03911 0.13003 0.00001 0.20796 0.15579 0.00002 -0.13604 0.00221 -0.01622 -0.00001 -0.03636 0.00003 0.15151 -0.07293 0.00002 -0.06381 0.02976 0.00002 0.04178 -0.37244 0.59480 0.00000 -0.64493 0.00045 -1.00898 0.53142 0.03026 0.01549 -0.00030 0.00422 -0.00717 0.01466 0.00000 0.15530 0.09922 0.00002 -0.20930 -0.19290 -0.80754 -0.00008 -0.98632 0.00095 2.16486 -0.37950 0.00015 -0.23020 0.29693 0.00019 0.59864 -0.72547 -1.51104 0.00002 0.85164 -0.00090 2.01321 -0.05447 -0.18517 0.00970 -0.00017 -0.00057 0.03757 0.13295 0.09151 -0.00181 -0.15529 0.21969 0.06260 -0.00760 -0.00445 0.01428 -0.07539 -0.14472 -0.05465 0.05889 -0.07860 -0.02861 -0.03297 -0.06417 0.07856 -0.21823 0.48529 0.06100 -0.28726 1.05182 0.77174 0.36990 0.02817 0.01036 -0.00023 0.00439 -0.00164 0.02812 0.02244 0.00548 -0.10645 0.17370 0.09869 -0.47010 -0.93628 0.51581 -1.02961 -1.63238 -0.88502 0.29665 -0.23575 -0.27930 -0.17439 0.31718 0.12527 -1.32445 -1.12607 -0.42116 0.42334 -1.82260 -1.15654 0.18095 -0.19175 0.02405 -0.00017 -0.00057 0.03757 0.13296 -0.09152 -0.00179 -0.15527 -0.21971 0.06258 -0.00760 -0.00446 -0.01426 -0.07502 0.14493 -0.05462 0.05891 0.07857 -0.02862 -0.03297 0.06418 0.07856 -0.21822 0.48527 -0.06112 -0.28721 -1.05257 0.77075 0.36989 0.02817 0.01036 -0.00023 0.00439 -0.00164 0.02812 -0.02244 0.00549 -0.10644 -0.17371 0.09865 -0.47011 -0.93642 -0.51554 -1.02551 1.63517 -0.88471 0.29674 0.23556 -0.27931 -0.17432 -0.31724 0.12539 -1.32443 -1.12601 0.42136 0.42327 1.82370 -1.15481 0.18099 -0.19175 0.02405 -0.00009 -0.00016 0.12533 -0.10164 0.20659 0.09192 -0.06572 -0.14268 0.05413 -0.06945 0.00484 -0.07682 0.06592 -0.08329 0.02888 -0.01043 -0.05683 -0.06440 0.12254 -0.25699 -0.16769 -0.37597 0.56611 0.97033 0.49255 -0.07496 -0.07674 -0.63987 0.00862 -0.00210 0.00192 0.00138 0.00790 -0.04036 0.14333 0.08469 -0.07160 -0.12941 0.02924 -0.87157 -0.45625 -1.38833 1.02113 -0.45247 -0.03846 -0.29828 -0.60797 0.06892 0.23191 -0.82080 -0.82709 -0.15057 -0.53605 -1.62105 -1.30693 -0.25924 0.41506 0.13699 -0.05535 -0.09239 -0.00009 -0.00016 0.12533 -0.10164 -0.20659 0.09192 -0.06572 0.14268 0.05413 -0.06945 0.00484 0.07681 0.06614 0.08312 0.02889 -0.01040 0.05684 -0.06440 0.12251 0.25698 -0.16774 -0.37595 0.56598 -0.97041 0.49253 0.07506 -0.07674 -0.63987 0.00862 -0.00210 0.00192 0.00138 0.00790 -0.04036 -0.14333 0.08469 -0.07159 0.12941 0.02925 -0.87153 -0.45615 1.38833 1.02235 0.44984 -0.03815 -0.29805 0.60809 0.06892 0.23184 0.82065 -0.82725 -0.15056 -0.53586 1.62108 -1.30693 0.25874 0.41549 0.13698 -0.05535 -0.09239 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.15945 0.83103 0.85013 0.77197 0.91634 0.94825 1.18000 0.18766 0.16944 0.54310 1.17429 0.81454 0.73285 0.67691 0.78842 0.94992 0.93662 0.07842 0.25415 0.21689 0.51855 0.28535 0.51385 0.25793 0.51385 0.25793 0.51201 0.22408 0.51201 0.22408 0.4972 0.1581 1.7591 1.8348 -13.8766 -12.4143 -14.7382 -0.2301 -2.5586 -0.2106 -0.2002 1.2621 -1.0618 -0.2301 -2.5586 -0.2106 -2.9982 -0.1225 -0.7408 -1.9759 0.1730 1.9247 0.0931 0.0155 -0.4504 0.1875 -76.1189 -22.5875 -23.6791 -0.2302 -2.5576 -0.4586 0.0366 0.4250 -0.1355 -14.3714 -16.3700 -7.4051 -0.1811 -1.6690 0.3465 0 0 0 0 0 0 0 26.017400000000002 AuxInfo=1/0/N:2,1/rA:7NCHHHHH/rB:s1;s2;s2;s2;s1;s1;/rC:;;;;;;; 0.000000 1.472369 0.000000 2.200567 1.117481 0.000000 2.114656 1.104926 1.792760 0.000000 2.114614 1.104943 1.792653 1.774544 0.000000 1.022411 2.117291 2.612493 2.450403 3.002858 0.000000 1.022398 2.117145 2.611722 3.002854 2.450670 1.697346 0.000000 103.3330687 22.2808783 21.1733969 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= 30 30 30 30 30 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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= 253 NPrTT= 1233 LenC2= 254 LenP2D= 1112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 30 RedAO= T EigKep= 1.13D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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= 30 30 30 30 30 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -95.6278106811355 -95.6463654201168 -0.018554738981 -95.7067753886917 -0.060409968575 -95.7073443715277 -0.000568982836 -95.7080459462564 -0.000701574729 -95.7080469439099 -0.000000997654 -95.7080687054155 -0.000021761506 -95.7080687077413 -0.000000002326 -95.7080687077340 0.000000000007 -95.7080687078451 -0.000000000111 -95.7080687078477 -0.000000000003 -95.7080687078478 0.000000000000 -95.7080687078 12 9.527779013514e+01 -3.058981342649e+02 7.335819757057e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=990133. IVT= 21624 IEndB= 21624 NGot= 402653184 MDV= 402523216 LenX= 402523216 LenY= 402521875 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95597286e-01 6.22201780e-02 6.92076029e-01 1 2 3 4 5 6 7 7 6 1 1 1 1 1 0.010922441 0.000100894 0.000946956 -0.003743015 -0.001004775 -0.011260216 0.004478235 0.000739641 0.008271486 0.000517111 0.000526759 -0.000246048 0.000519680 -0.000565863 -0.000150726 -0.006334389 0.013226965 0.000048528 -0.006360064 -0.013023621 0.002390019 0.013226965 0.006106644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -95.7095612484544 -95.7097890079896 -0.000227759535 -95.7097946414570 -0.000005633467 -95.7098296084856 -0.000034967029 -95.7098297143365 -0.000000105851 -95.7098455212194 -0.000015806883 -95.7098455228499 -0.000000001630 -95.7098455229878 -0.000000000138 -95.7098455232233 -0.000000000235 -95.7098455232240 -0.000000000001 -95.7098455232 10 9.520726697500e+01 -3.057995026768e+02 7.337703555536e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=990133. IVT= 21624 IEndB= 21624 NGot= 402653184 MDV= 402523216 LenX= 402523216 LenY= 402521875 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -13.964390 -9.906382 -0.783474 -0.589690 -0.437357 -0.383168 -0.352071 -0.319872 -0.163241 0.068646 0.126051 0.138453 0.176863 0.178723 0.197940 0.270067 0.280260 0.343998 0.507290 0.531961 0.561276 0.793271 0.926752 0.963516 0.968132 1.064999 1.067533 1.301942 22.531735 31.446873 22.051198 15.960450 1.817707 1.458111 1.191627 1.346545 1.061982 1.113115 1.602898 1.133382 1.258396 1.073435 0.899140 1.054388 1.124398 1.207278 1.444871 2.185508 2.237104 2.129603 1.727090 2.189048 3.068935 2.780706 3.365966 2.532346 2.545467 3.140054 57.392285 80.074639 9.520726697500D+01 PT99.800S 2017-10-23T12:42:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 N C H H H H H -0.557367 -0.622997 0.196104 0.228226 0.228224 0.263904 0.263906 0.00000 -0.38317 -0.35207 -0.31987 -0.16324 0.06865 0.12605 0.13845 0.17686 0.17872 0.19794 0.27007 0.28026 0.34400 0.50729 0.53196 0.56128 0.79327 0.92675 0.96352 0.96813 1.06500 1.06753 1.30194 22.53174 31.44687 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 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 -13.96439 -9.90638 -0.78347 -0.58969 -0.43736 -0.38317 -0.35207 -0.31987 -0.16324 0.06865 0.12605 0.13845 0.17686 0.17872 0.19794 0.27007 0.28026 0.34400 0.50729 0.53196 0.56128 0.79327 0.92675 0.96352 0.96813 1.06500 1.06753 1.30194 22.53174 31.44687 0.59310 0.00000 -0.11946 0.04941 0.00000 0.01613 0.00530 0.00001 0.03317 -0.07501 0.02209 -0.00002 -0.00005 0.00483 0.01392 -0.01288 0.00000 -0.03793 0.01093 -0.01786 -0.00001 0.01271 0.02382 -0.00071 0.11332 -0.01897 0.00019 0.10467 -0.01103 -1.76110 0.44325 0.00008 -0.15325 0.06374 0.00000 0.02122 0.00689 0.00001 0.04358 -0.09663 0.02675 -0.00003 -0.00006 0.00622 0.01835 -0.01757 -0.00001 -0.05247 0.01648 -0.02242 -0.00001 0.02370 0.03245 -0.00110 0.17676 -0.02885 0.00028 0.17826 0.00698 1.92304 0.01337 -0.00045 0.43892 -0.18541 0.00001 -0.06813 -0.02274 -0.00002 -0.13943 0.22905 -0.02005 0.00004 0.00001 -0.00471 -0.05449 0.06567 0.00002 0.23164 -0.10569 0.02944 0.00009 -0.23565 -0.09839 0.00820 -1.31942 0.20538 -0.00199 -1.79159 0.01839 -0.45754 -0.01036 0.00260 0.34058 -0.19028 0.00002 -0.05508 -0.00182 -0.00003 -0.14117 1.64171 -0.72676 0.00074 0.00252 -0.24685 -0.24286 0.16460 -0.00006 -0.14386 0.22479 0.42251 -0.00017 -0.28612 -0.50507 -0.01370 2.22057 -0.36797 0.00352 3.80946 -0.11985 0.54418 0.00035 -0.00040 0.05007 0.19049 -0.00011 -0.42197 0.23300 0.00002 0.16227 -0.03183 -0.21497 0.00015 -0.00403 0.38633 0.09101 -0.14320 -0.00001 0.24711 -0.76509 0.41571 0.00034 -0.33102 0.10572 -0.00201 0.29541 -0.06177 0.00070 -0.13960 0.01521 -0.00119 0.00012 0.00001 0.00836 -0.00848 0.48906 0.01594 0.01060 -0.25257 0.05608 0.01719 0.00011 -0.48492 0.00137 -0.01406 0.01070 -0.00360 0.27136 0.00110 -0.04559 -0.07182 -0.77007 0.00657 -0.00955 0.63891 -0.01090 -0.00295 -0.07434 0.00975 -0.00035 -0.00040 0.00133 0.00008 0.09247 -0.09390 -0.04427 0.17660 0.11558 0.02295 0.61911 0.18973 0.00504 0.04382 0.00132 -0.15598 0.12260 -0.03986 -0.02461 0.01297 -0.49866 -0.79311 0.06997 0.07335 -0.10633 -0.05679 -0.16590 -0.02678 0.00687 0.10862 -0.00386 -0.00439 -0.00121 0.00231 -0.00690 0.02681 -0.00001 -0.09707 0.07300 0.00002 0.11670 -0.09335 -0.97885 0.00096 -0.00831 0.80733 -0.06847 0.01836 0.00005 0.74645 1.66785 -1.20367 -0.00129 -0.28317 -0.58219 0.00370 -0.57760 0.41300 -0.00442 1.30123 -0.10346 0.06663 -0.00012 -0.00005 0.00228 -0.00214 0.09815 0.00487 0.00382 -0.07370 0.03612 0.03332 0.02009 -1.42270 -0.27061 -0.04464 0.03831 -0.02502 0.08239 -0.00822 0.04445 0.14437 2.57416 0.02104 0.00037 -0.86041 0.03169 0.00030 -0.19493 0.00427 0.00197 0.00334 -0.00136 -0.00055 0.02520 -0.02374 -0.00889 0.05390 0.04165 0.00670 0.39885 0.36853 0.23436 0.12833 0.02885 -0.46352 0.43649 -0.27759 -0.00754 -0.09149 0.47826 1.59481 -0.23344 0.23391 0.00354 0.07546 0.41014 0.03150 0.01767 0.04646 0.02191 0.03681 0.00001 0.60049 -0.06224 -0.10901 0.00000 -0.00407 -0.00371 0.00000 -0.00620 0.00028 -0.09696 0.00006 0.00021 -0.01787 -0.00170 -0.00530 0.00000 0.03615 -0.03648 0.02499 0.00001 0.09144 0.12153 0.00012 -0.02101 0.00579 -0.00004 -0.00805 -1.76126 0.01066 0.00008 0.43408 -0.07806 -0.13777 0.00000 -0.00507 -0.00463 0.00000 -0.00784 0.00044 -0.12798 0.00008 0.00028 -0.02368 -0.00251 -0.00776 0.00000 0.04958 -0.05123 0.03405 0.00002 0.15934 0.19017 0.00014 -0.02354 0.00528 -0.00003 -0.02076 1.93408 -0.01634 -0.00048 0.01870 0.21196 0.39004 0.00002 0.00501 0.01666 0.00000 0.02923 -0.00300 0.33392 -0.00021 -0.00064 0.05215 0.01511 0.04403 -0.00001 -0.19159 0.27690 -0.14534 -0.00011 -1.72789 -1.58983 -0.00025 0.04491 0.05485 -0.00081 0.60677 -0.49952 0.03270 0.00391 -0.01927 0.15084 0.35023 -0.00003 0.02802 -0.00332 -0.00004 -0.03968 0.30389 2.95658 -0.00210 -0.01005 0.90954 0.08552 -0.11877 -0.00001 -0.91653 -1.16746 0.46198 0.00093 4.49030 4.25692 0.00273 -0.44107 -0.27480 0.00355 -3.35315 0.80456 -0.23565 -0.00022 -0.00012 -0.10814 0.09134 0.00002 0.43018 -0.15921 -0.00001 -0.05356 0.24291 0.08067 -0.00003 -0.00291 0.27407 -0.06577 0.03918 0.00022 1.07734 -0.10432 0.10940 -0.00005 0.08203 -0.30185 -0.00173 0.27336 -0.01034 0.00012 0.22949 -0.01084 0.01672 0.00000 0.00000 0.00073 -0.00199 0.25328 0.01573 0.04407 0.47789 -0.01149 -0.00162 0.00457 -0.21341 0.47663 -0.00399 -0.05480 -0.07231 -0.85519 0.00176 0.00395 -0.00357 -0.15295 -0.00301 -0.00014 0.08138 0.00599 0.04836 0.51226 -0.00294 -0.00014 -0.00029 0.00002 0.00005 0.00819 -0.02207 -0.02296 0.17437 0.48765 -0.04314 -0.12651 -0.01928 0.05093 0.01962 -0.04165 -0.10056 -0.60859 -0.79960 0.07731 0.01738 0.04388 -0.03897 0.01393 -0.03298 -0.00104 -0.00782 0.06204 0.48241 -0.05077 -0.03368 -0.00153 -0.00324 -0.00155 -0.00005 0.00857 0.02168 0.00000 0.08176 -0.03420 0.00000 -0.00341 0.72510 -0.60457 0.00060 -0.01720 1.64507 -0.27795 -0.11159 -0.00015 -0.94227 0.57168 -0.66668 -0.00004 0.23380 0.24370 0.00239 -0.38024 0.12285 -0.00145 1.08220 0.00821 0.08812 0.00003 0.00004 0.00021 0.00084 0.09353 0.00287 0.01251 0.12768 -0.00044 -0.03247 -0.01878 0.89401 1.85945 0.04250 -0.15469 0.15422 1.32219 -0.00534 -0.05361 -0.06468 -0.93555 -0.03456 0.01340 -0.53061 -0.01330 -0.13009 -1.14056 0.00294 -0.00148 0.00015 0.00030 0.00038 0.00252 0.00947 -0.00846 0.03167 0.13833 -0.01152 -0.00459 -0.36346 -0.21592 -0.07965 -0.16892 0.25277 -1.74045 1.71271 -0.11929 -0.05748 -0.59197 -0.71228 0.08555 -0.38157 0.15073 0.04858 -0.10877 -1.32777 0.11526 0.03338 -0.01597 0.00192 -0.00024 -0.00056 0.03927 0.12316 -0.00009 0.17304 0.19222 -0.00016 -0.14035 0.00175 -0.02331 -0.00008 0.00043 -0.04696 0.14596 -0.07363 0.00003 0.05908 0.03175 0.02208 -0.00009 -0.37761 0.56456 0.00415 -0.63718 -1.01072 0.00981 0.54263 0.02761 0.01600 -0.00019 0.00414 -0.00840 0.01547 -0.00003 0.13030 0.13168 -0.00012 -0.21482 -0.14553 -0.89571 -0.00033 0.01119 -1.08658 1.97317 -0.47476 -0.00008 0.24670 0.23852 0.51349 -0.00109 -0.70419 -1.56719 -0.00534 0.79655 1.96364 -0.01915 -0.07282 -0.18172 0.00405 -0.00019 -0.00058 0.04014 0.13202 0.08684 0.03405 -0.14987 0.22134 0.06711 -0.00623 -0.01204 0.01546 -0.14496 -0.06933 -0.06195 0.05721 -0.07374 0.01684 -0.04159 0.04316 -0.07378 -0.26997 0.46287 -0.13011 -0.24871 0.75017 -1.05125 0.41315 0.02849 0.01096 -0.00023 0.00439 -0.00160 0.02880 0.02335 0.02582 -0.10205 0.17516 0.10188 -0.43323 -1.03491 -0.24259 -1.69318 -0.86905 -0.97095 0.30197 -0.16016 0.21325 -0.19115 0.02028 0.40943 -1.18689 -1.26373 0.51557 0.33774 -1.17603 1.77104 0.16359 -0.19245 0.02158 -0.00019 -0.00058 0.04013 0.13201 -0.08672 0.03398 -0.15012 -0.22117 0.06733 -0.00617 -0.01202 -0.01536 0.14638 -0.06628 -0.06188 0.05723 0.07368 0.01681 -0.04151 0.04302 0.07388 -0.27009 0.46278 0.13289 -0.24724 0.77062 1.03624 0.41338 0.02850 0.01097 -0.00023 0.00439 -0.00163 0.02878 -0.02327 0.02578 -0.10219 -0.17501 0.10220 -0.43278 -1.03419 0.24486 1.71193 -0.83320 -0.96957 0.30175 0.16018 0.21329 -0.19142 0.01970 -0.40859 -1.18717 -1.26371 -0.51925 0.33112 -1.21028 -1.74794 0.16322 -0.19251 0.02154 -0.00008 -0.00022 0.12100 -0.10507 0.20704 0.10272 -0.04616 -0.13821 0.03971 -0.08229 0.01218 0.08152 -0.07119 0.06614 0.03095 -0.01078 -0.04868 0.04664 0.17554 -0.16807 -0.25041 -0.42477 0.51331 -0.97275 0.52707 -0.09173 0.14812 -0.55282 0.01151 0.00120 0.00161 0.00119 0.01085 -0.04005 0.13772 0.09012 -0.04900 -0.12073 0.02062 -0.87962 -0.39844 1.50142 -0.15268 1.03985 0.05727 -0.20940 -0.58986 0.06571 0.38260 -0.69270 -1.04098 0.04450 -0.52596 1.57399 -1.26639 0.42883 0.14765 0.19454 -0.04872 -0.08022 -0.00008 -0.00022 0.12102 -0.10506 -0.20703 0.10270 -0.04625 0.13823 0.03970 -0.08224 0.01207 -0.08159 0.06971 0.06764 0.03102 -0.01083 0.04866 0.04671 0.17574 -0.16811 0.25015 -0.42493 0.51356 0.96576 0.53944 -0.09430 -0.14607 -0.55302 0.01151 0.00120 0.00161 0.00119 0.01085 -0.04004 -0.13769 0.09012 -0.04904 0.12076 0.02058 -0.87942 -0.40042 -1.50097 0.13140 1.04285 0.05554 -0.20947 0.59000 0.06529 0.38330 -0.69257 1.04058 0.04438 -0.52615 -1.55808 -1.28620 0.42495 -0.15673 0.19461 -0.04874 -0.08023 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 H 1S 2S 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 H 1S|2S|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.15928 0.83133 0.83104 0.73667 0.91743 0.94631 1.21863 0.18257 0.18438 0.58322 1.17430 0.81458 0.73274 0.67072 0.78812 0.94762 0.93037 0.07582 0.24506 0.21668 0.51262 0.29707 0.51352 0.26259 0.51352 0.26256 0.50287 0.22276 0.50288 0.22275 Mulliken charges: 1 1 2 3 4 5 6 7 N C H H H H H -0.590858 -0.595999 0.190314 0.223891 0.223914 0.274372 0.274366 0.00000 8.64978461e-02 4.80290215e-02 5.30089707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2199 0.1221 1.3474 1.3706 -13.3655 -12.1611 -14.9698 -0.2022 -2.2331 -0.2569 0.1333 1.3377 -1.4710 -0.2022 -2.2331 -0.2569 -4.5803 -0.2187 -2.5163 -2.6259 0.1115 1.2082 -0.1117 -0.0795 -0.8218 0.2295 -75.1911 -22.5035 -24.1325 -0.1638 -1.7855 -0.4371 -0.0066 1.3004 -0.1417 -13.9485 -16.4632 -7.5325 -0.2297 -1.5841 0.4114 0 -95.7098455 8.896E-9 1.726E-4 0.0990921,0.9945521,-1.0936442,-0.1503141,-1.6602748,-0.1909771 C01 [X(C1H5N1)] 0.0864978 0.048029 0.5300897 @ 0.000267660 0.000011111 0.000131860 -0.000031039 0.000024988 0.000311185 -0.000124538 -0.000012121 -0.000173111 0.000088846 -0.000024048 -0.000125224 0.000097629 0.000001197 -0.000130731 -0.000145014 0.000382426 -0.000047314 -0.000153545 -0.000383554 0.000033336 26.017400000000002 AuxInfo=1/0/N:2,1/rA:7NCHHHHH/rB:s1;s2;s2;s2;s1;s1;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000190331 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CH5N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 26.017400000000002 0 1 AuxInfo=1/0/N:2,1/rA:7NCHHHHH/rB:s1;s2;s2;s2;s1;s1;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25612.inp" -scrdir="/scratch/" chk=000190331-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190331 1 2 3 4 5 6 7 14 12 1 1 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 1 1 1 1 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| 0.000391 0.000176 0.006174 0.002149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.200085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 41.5053579625 30 68 30 9 9 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 26.017400000000002 AuxInfo=1/0/N:2,1/rA:7NCHHHHH/rB:s1;s2;s2;s2;s1;s1;/rC:;;;;;;; 0.000000 1.472369 0.000000 2.200567 1.117481 0.000000 2.114656 1.104926 1.792759 0.000000 2.114613 1.104943 1.792652 1.774544 0.000000 1.022411 2.117290 2.612493 2.450402 3.002858 0.000000 1.022398 2.117145 2.611722 3.002853 2.450670 1.697346 0.000000 CH5N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 26.017400000000002 AuxInfo=1/0/N:2,1/rA:7NCHHHHH/rB:s1;s2;s2;s2;s1;s1;/rC:;;;;;;; 103.3330704 22.2808845 21.1734016 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= 253 NPrTT= 1233 LenC2= 254 LenP2D= 1112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 30 RedAO= T EigKep= 1.13D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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= 30 30 30 30 30 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -95.6287389230552 -95.6465802719635 -0.017841348908 -95.7086268703583 -0.062046598395 -95.7091716022542 -0.000544731896 -95.7098322398250 -0.000660637571 -95.7098333694493 -0.000001129624 -95.7098418088047 -0.000008439355 -95.7098418099784 -0.000000001174 -95.7098418099436 0.000000000035 -95.7098418101787 -0.000000000235 -95.7098418101806 -0.000000000002 -95.7098418101809 0.000000000000 -95.7098418102 12 9.520728433590e+01 -3.057995474826e+02 7.337706337397e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=990185. IVT= 21676 IEndB= 21676 NGot= 402653184 MDV= 402523164 LenX= 402523164 LenY= 402521823 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= 465 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 402653080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=968922. 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.87D-16 4.17D-09 XBig12= 1.49D+01 1.89D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.87D-16 4.17D-09 XBig12= 2.93D-01 2.54D-01. 21 vectors produced by pass 2 Test12= 7.87D-16 4.17D-09 XBig12= 3.86D-04 7.12D-03. 19 vectors produced by pass 3 Test12= 7.87D-16 4.17D-09 XBig12= 3.59D-08 7.01D-05. 4 vectors produced by pass 4 Test12= 7.87D-16 4.17D-09 XBig12= 2.06D-13 1.51D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 18.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 21.032 -0.001 19.378 -0.002 0.000 15.322 28.026 -0.003 28.039 0.222 0.000 21.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT23.600S 2017-10-23T12:42:47.000+02:00 -13.96439 -9.90638 -0.78347 -0.58969 -0.43735 -0.38317 -0.35207 -0.31987 -0.16324 0.06865 0.12605 0.13845 0.17686 0.17873 0.19796 0.27009 0.28026 0.34401 0.50729 0.53196 0.56128 0.79328 0.92675 0.96352 0.96814 1.06501 1.06753 1.30194 22.53174 31.44688 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 N C H H H H H -0.590885 -0.595948 0.190307 0.223888 0.223907 0.274368 0.274363 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 N C -0.042154 0.042154 0.00000 3.37704559e-02 -4.91359813e-05 5.38181037e-01 2.10321976e+01 -1.40153481e-03 1.93775133e+01 -1.78814770e-03 2.83084313e-04 1.53217494e+01 -48.9615 -20.2099 -19.8559 -0.0008 0.0001 0.0002 271.4271 569.9558 939.5475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 271.2014 569.9558 939.5457 1075.8663 1118.2044 1285.4790 1438.1771 1473.6943 1495.5236 1644.9508 2878.6274 3018.6412 3073.5290 3488.0006 3615.0325 1.0206 1.2494 1.0441 3.0917 1.4815 1.3964 1.1332 1.0668 1.0381 1.0875 1.0571 1.0743 1.1004 1.0449 1.0982 0.0442 0.2391 0.5431 2.1084 1.0914 1.3596 1.3810 1.3651 1.3679 1.7338 5.1612 5.7674 6.1245 7.4903 8.4558 50.7704 318.4256 3.2571 8.6538 12.3549 0.0000 5.5571 11.1988 7.7015 32.6136 154.7660 54.3322 46.8285 0.5694 0.5498 7 6 1 1 1 1 1 0.00 -0.03 0.00 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2151.72 2366.71 4141.70 4343.15 4422.12 5018.45 5201.22 0.062391 0.065987 0.066931 0.039338 -95.647451 -95.643855 -95.642911 -95.670504 41.407 10.250 58.074 0.000 0.000 0.000 0.889 2.981 36.231 0.889 2.981 19.428 39.630 4.289 2.415 1 0.675 1.726 1.589 2 0.926 1.096 0.504 0.804986e-18 -18.094212 -41.663463 0.401363e+11 10.603538 24.415548 0.301243e-28 -28.521083 -65.672222 1 0.712175e+00 -0.147413 -0.339431 2 0.270042e+00 -0.568568 -1.309177 0.150199e+01 0.176666 0.406789 1 0.137017e+01 0.136774 0.314934 2 0.106826e+01 0.028678 0.066034 0.100000e+01 0.000000 0.000000 0.679804e+07 6.832384 15.732145 0.393086e+04 3.594488 8.276614 000190331 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0858 -0.0001 1.3679 1.3706 -12.9463 -12.1378 -15.6655 0.0004 -2.0776 0.0003 0.6369 1.4454 -2.0823 0.0004 -2.0776 0.0003 -4.0132 0.0017 1.7634 -2.2855 0.0007 1.9904 1.0670 -0.0019 0.0260 -0.0006 -73.6126 -22.5023 -23.9942 -0.0001 -3.8710 0.0036 0.0001 -1.4211 0.0004 -13.4381 -17.3709 -7.8072 0.0007 -2.0041 -0.0021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Virtual|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -95.7098418 2.88E-9 1.763E-4 0.0623909 0.0659866 C01 [X(C1H5N1)] 0.0865252 0.0480259 0.5300813 -0.7101374 -0.0191926 -0.2131428 -0.0168781 -0.2274023 -0.0465976 -0.1850691 -0.046512 -0.737556 0.5873752 0.0129231 0.1453629 0.0017768 0.1455458 0.0181087 0.0210014 0.0181117 0.3445443 -0.1825252 -0.0138575 -0.1541204 -0.0190469 0.0750745 -0.0271578 -0.2127471 -0.0271959 -0.225373 0.00975 -0.0526282 0.0331502 -0.1063785 -0.0635095 0.1366477 0.0478622 0.1343362 0.004739 0.0096063 0.0577624 0.0232933 0.113297 -0.1089064 -0.1161336 0.0281969 -0.1138317 0.0499609 0.1429525 0.0226369 0.081372 0.0493796 0.0670887 -0.0748578 0.1471617 -0.1370312 0.3043553 0.1429786 -0.0076442 0.0840848 -0.02215 0.1121091 0.1099904 0.153594 0.1721229 0.2593295 20.9766366|-0.051866|19.3449549|-0.5581279|-0.3594156|15.4098688 0.52308609 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