Gaussian 09 GINC-KIMIK2033 CBGUSER 000151691 EM64L-G09RevD.01 2-Sep-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 97.5025 0 1 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.3/rA:14ClNCCC3C3HHHHHHHH/rB:;s2;s2;s1s3;s5;s3;s3;s2;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14350.inp" -scrdir="/scratch/" chk=000151691.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 000151691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 3 4 4 4 5 6 6 5 3 4 9 5 7 8 10 11 12 6 13 14 1.7332 1.4605 1.4552 1.0201 1.5001 1.0979 1.0977 1.0949 1.0945 1.0948 1.3386 1.0851 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 4 2 2 2 5 5 7 2 2 2 10 10 11 1 1 3 5 5 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 4 9 9 5 7 8 7 8 8 10 11 12 11 12 12 3 6 6 13 14 14 110.8028 109.2961 108.7814 112.5509 110.1936 109.2177 108.6205 109.4492 106.6323 111.6079 109.4237 111.2912 107.8447 109.1119 107.4122 116.0104 119.7563 124.1837 121.7265 121.09 117.1835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 4 4 4 9 9 9 3 3 3 9 9 9 2 2 7 7 8 8 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 5 7 8 5 7 8 10 11 12 10 11 12 1 6 1 6 1 6 13 14 13 14 -179.5764 59.0169 -57.8027 60.5606 -60.8461 -177.6657 -60.7695 179.9451 61.3926 59.4009 -59.8845 -178.437 -64.8361 117.7405 57.4626 -119.9608 173.5217 -3.9018 1.3758 -178.7193 178.7084 -1.3866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 66 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7652 LenC2= 1549 LenP2D= 5552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 2.88D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00785 0.00922 0.01748 0.02403 0.02924 0.02932 0.05033 0.06370 0.07065 0.07642 0.09962 0.11483 0.13043 0.14165 0.15992 0.16016 0.16264 0.16300 0.18212 0.22415 0.23432 0.25362 0.27977 0.32445 0.33894 0.33969 0.34254 0.34341 0.34795 0.35382 0.35527 0.37261 0.40880 0.45057 0.59753 RFO step: Lambda=-7.91738613D-07. 1 2 3 0.00239915 0.00000388 0.00000000 0.00000313 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.50726 2.79194 2.78603 1.94418 2.84941 2.11965 2.09342 2.11332 2.08560 2.09036 2.54609 2.06506 2.07026 1.98245 1.93815 1.96675 1.96439 1.96395 1.89742 1.89031 1.87875 1.86457 1.99523 1.90905 1.91509 1.88909 1.87599 1.87551 1.96484 2.06874 2.24931 2.14124 2.08415 2.05775 3.07231 0.93056 -1.13120 0.83411 -1.30763 2.91379 -0.97880 -3.09997 1.12990 1.24460 -0.87657 -2.92988 -1.07903 2.08936 1.10355 -2.01125 3.11363 -0.00116 -0.00663 3.12497 3.10679 -0.04478 -0.00040 -0.00004 0.00000 0.00002 0.00005 0.00013 0.00003 0.00009 0.00003 0.00004 0.00014 0.00005 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00009 0.00015 -0.00023 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00081 -0.00056 -0.00037 -0.00014 -0.00014 0.00015 0.00001 0.00000 0.00008 -0.00007 0.00008 0.00005 -0.00010 0.00044 0.00033 0.00007 0.00082 -0.00029 0.00045 -0.00015 -0.00024 -0.00068 -0.00026 0.00052 0.00045 -0.00037 -0.00006 -0.00031 0.00054 -0.00021 -0.00035 -0.00033 0.00056 -0.00022 -0.00171 -0.00191 -0.00120 -0.00246 -0.00266 -0.00194 0.00171 0.00198 0.00179 0.00260 0.00287 0.00269 -0.00012 0.00083 -0.00004 0.00091 -0.00102 -0.00007 0.00009 0.00058 -0.00090 -0.00041 -0.00151 -0.00028 -0.00021 -0.00002 0.00001 0.00024 0.00009 0.00015 -0.00004 0.00011 0.00019 0.00006 -0.00001 0.00020 0.00051 0.00037 -0.00027 -0.00004 0.00052 -0.00024 0.00010 -0.00006 0.00011 -0.00018 0.00011 -0.00003 -0.00006 0.00005 0.00033 0.00070 -0.00098 -0.00005 0.00015 -0.00011 -0.00104 -0.00049 -0.00074 -0.00216 -0.00161 -0.00185 0.00127 0.00137 0.00135 0.00247 0.00257 0.00255 0.00361 0.00110 0.00319 0.00068 0.00306 0.00055 -0.00104 -0.00250 0.00159 0.00013 -0.00232 -0.00084 -0.00057 -0.00015 -0.00013 0.00039 0.00010 0.00015 0.00004 0.00004 0.00027 0.00011 -0.00012 0.00063 0.00084 0.00044 0.00055 -0.00033 0.00097 -0.00039 -0.00014 -0.00073 -0.00014 0.00033 0.00055 -0.00040 -0.00012 -0.00026 0.00087 0.00049 -0.00133 -0.00038 0.00071 -0.00033 -0.00275 -0.00241 -0.00193 -0.00461 -0.00427 -0.00380 0.00298 0.00335 0.00314 0.00508 0.00545 0.00524 0.00348 0.00192 0.00316 0.00160 0.00203 0.00048 -0.00095 -0.00193 0.00070 -0.00028 3.50495 2.79110 2.78545 1.94402 2.84928 2.12004 2.09352 2.11347 2.08564 2.09040 2.54636 2.06517 2.07014 1.98308 1.93899 1.96719 1.96494 1.96363 1.89839 1.88992 1.87861 1.86384 1.99509 1.90938 1.91565 1.88869 1.87587 1.87525 1.96572 2.06923 2.24798 2.14086 2.08486 2.05742 3.06956 0.92816 -1.13314 0.82950 -1.31190 2.90999 -0.97582 -3.09663 1.13304 1.24968 -0.87112 -2.92464 -1.07555 2.09129 1.10671 -2.00965 3.11567 -0.00069 -0.00758 3.12305 3.10749 -0.04507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000075 0.007473 0.002399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335969e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 3 3 3 4 4 4 5 6 6 5 3 4 9 5 7 8 10 11 12 6 13 14 1.856 1.4774 1.4743 1.0288 1.5078 1.1217 1.1078 1.1183 1.1037 1.1062 1.3473 1.0928 1.0955 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 4 2 2 2 5 5 7 2 2 2 10 10 11 1 1 3 5 5 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 4 9 9 5 7 8 7 8 8 10 11 12 11 12 12 3 6 6 13 14 14 113.586 111.0476 112.6866 112.5511 112.5261 108.7144 108.3067 107.6443 106.832 114.3184 109.3804 109.7268 108.2368 107.4863 107.4588 112.5772 118.5299 128.876 122.6842 119.4131 117.9003 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 4 4 4 9 9 9 3 3 3 9 9 9 2 2 7 7 8 8 1 1 3 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 7 8 5 7 8 10 11 12 10 11 12 1 6 1 6 1 6 13 14 13 176.0302 53.3174 -64.8133 47.7912 -74.9216 166.9477 -56.0809 -177.6153 64.7387 71.3106 -50.2238 -167.8698 -61.8236 119.7118 63.2287 -115.2359 178.3979 -0.0667 -0.3801 179.0478 178.0062 -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|-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 0 0 0 0 97.5025 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.3/rA:14ClNCCC3C3HHHHHHHH/rB:;s2;s2;s1s3;s5;s3;s3;s2;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.226855 0.000000 2.744877 1.460512 0.000000 4.549948 1.455244 2.400106 0.000000 1.733156 2.462474 1.500084 3.749005 0.000000 2.664317 3.513548 2.509683 4.739061 1.338603 0.000000 2.929361 2.108464 1.097934 2.649821 2.123082 3.199038 0.000000 3.687163 2.096040 1.097678 2.625192 2.133469 2.619682 1.760758 0.000000 2.833683 1.020130 2.039226 2.028379 2.676897 3.890462 2.399967 2.942214 0.000000 4.701123 2.119010 2.682137 1.094946 4.082915 5.183836 2.460568 3.006608 2.398062 0.000000 5.156800 2.091658 3.348725 1.094505 4.549113 5.544661 3.651587 3.628101 2.368609 1.769557 0.000000 5.199364 2.115056 2.682336 1.094840 4.076580 4.828226 3.036599 2.434128 2.949734 1.783979 1.764592 0.000000 2.829988 4.416780 3.500822 5.725050 2.120634 1.085136 4.106746 3.702055 4.641463 6.160936 6.473893 5.877037 0.000000 3.679023 3.786404 2.759502 4.803562 2.114038 1.085027 3.506667 2.411541 4.395377 5.314334 5.647511 4.643389 1.852182 0.000000 4.9945178 1.6224657 1.2936704 -9.90018 -9.18918 -7.01415 -7.00128 -7.00072 -0.84755 -0.81056 -0.69338 -0.64118 -0.58068 -0.50393 -0.44860 -0.43506 -0.41583 -0.38973 -0.37316 -0.35055 -0.33333 -0.32344 -0.31538 -0.27344 -0.22317 -0.17157 -0.03340 0.02225 0.07369 0.10328 0.11742 0.12706 0.13960 0.14859 0.17857 0.18778 0.19231 0.20899 0.22185 0.25038 0.26532 0.27509 0.29852 0.31381 0.35022 0.35241 0.36995 0.38225 0.39883 0.43843 0.52508 0.54359 0.56472 0.60818 0.66405 0.68942 0.70654 0.72315 0.78965 0.85030 0.87418 0.91520 0.96677 1.01223 1.03029 1.06705 1.13215 1.14835 1.18267 1.20587 1.27689 1.48917 5.87577 5.90063 5.90552 8.80702 22.37281 22.55562 22.61363 22.68282 31.49451 217.71282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70801 -13.98227 -9.95943 -9.93167 -9.90881 -9.90018 -9.18918 -7.01415 -7.00128 -7.00072 -0.84755 -0.81056 -0.69338 -0.64118 -0.58068 -0.50393 -0.44860 -0.43506 -0.41583 -0.38973 -0.37316 -0.35055 -0.33333 -0.32344 -0.31538 -0.27344 -0.22317 -0.17157 -0.03340 0.02225 0.07369 0.10328 0.11742 0.12706 0.13960 0.14859 0.17857 0.18778 0.19231 0.20899 0.22185 0.25038 0.26532 0.27509 0.29852 0.31381 0.35022 0.35241 0.36995 0.38225 0.39883 0.43843 0.52508 0.54359 0.56472 0.60818 0.66405 0.68942 0.70654 0.72315 0.78965 0.85030 0.87418 0.91520 0.96677 1.01223 1.03029 1.06705 1.13215 1.14835 1.18267 1.20587 1.27689 1.48917 5.87577 5.90063 5.90552 8.80702 22.37281 22.55562 22.61363 22.68282 31.49451 217.71282 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00147 0.00000 -0.00005 0.01193 0.02551 0.01918 -0.00202 -0.00042 -0.01166 0.00465 -0.00669 -0.00130 -0.00308 -0.00069 -0.00158 0.00173 0.00028 0.00013 0.00025 -0.00006 -0.00007 0.00084 -0.01141 0.00163 -0.00294 -0.00098 0.00023 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0.19057 -0.92452 0.29753 1.00190 0.75500 1.11760 1.02760 -0.27847 -0.46730 0.79286 2.19335 0.07096 -0.10929 0.20696 1.36372 -0.30309 0.90096 0.50057 -1.30658 0.03625 0.60444 -0.67929 0.41640 -0.17092 -0.36036 0.39503 -0.09121 0.89951 -0.16193 3.32212 1.80335 -0.18406 0.00485 -0.00591 0.07752 -0.39442 -0.09045 0.02304 0.10244 0.03482 -0.00705 -0.08180 0.00000 0.00000 -0.00018 -0.00025 -0.00004 -0.00024 -0.00002 0.00002 0.00003 -0.00006 0.00978 0.01446 -0.07090 0.07099 -0.03815 -0.11168 0.13121 -0.03437 0.08185 0.07549 0.15012 0.04323 -0.09990 -0.10613 -0.02768 0.04433 0.00210 0.00963 -0.00203 0.08211 0.01352 0.04059 0.00452 -0.05915 -0.05006 0.00263 -0.03929 -0.04829 0.01534 0.07596 0.10779 -0.06063 -0.01382 0.03076 -0.07390 -0.12825 0.04452 -0.01474 -0.05002 0.04708 -0.03857 0.05864 -0.05934 0.00027 -0.10391 0.03361 -0.01457 0.01380 0.02224 -0.11126 0.00141 0.06406 -0.12709 0.40713 0.03022 0.15354 0.29203 -0.11603 0.19706 0.03756 -1.21687 0.35590 0.65253 -0.22007 -0.00084 -0.00297 0.01175 0.00173 0.01865 0.00027 0.00370 -0.00870 -0.00021 0.00035 -0.00014 0.00007 -0.00134 0.00202 -0.00006 0.00063 -0.00380 -0.00045 -0.00040 0.00131 0.00218 0.01238 -0.00114 0.03310 -0.02063 -0.05374 0.05214 0.01344 0.03639 0.04138 0.08310 0.03442 -0.09005 -0.08886 -0.02852 0.05443 0.01298 -0.01182 -0.00808 0.11882 -0.05742 0.26192 -0.57967 -0.43711 -0.51984 0.04206 -0.56029 -0.60701 -0.01855 0.65309 0.96373 -0.81713 -0.22685 0.27344 -1.14549 -1.86221 0.29853 -0.94714 -0.91545 0.42890 0.18381 -0.53312 -2.01108 -0.01687 -0.15130 -0.05426 -1.49045 0.42813 -1.08008 -0.62400 0.59111 0.10382 0.58647 -1.06092 -0.07942 -0.19101 -0.64969 0.35393 -0.41760 0.17926 2.26931 -1.75707 -2.60733 0.77659 -0.00872 0.06171 -0.15896 0.27665 -0.00373 -0.02639 -0.07578 0.09556 -0.00384 0.05835 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74381 1.22405 0.97413 1.01061 1.08397 0.93724 1.80114 1.78565 1.80223 0.22716 0.22807 0.22753 0.90618 0.71263 0.91505 0.91124 0.58216 0.96095 1.15938 0.83096 0.84277 0.74439 0.89859 0.99596 1.15162 0.06825 0.17014 0.40101 1.17427 0.81419 0.73433 0.63427 0.84110 0.93990 0.88561 0.01003 0.23966 0.13973 1.17423 0.81439 0.73577 0.67045 0.82265 0.95029 0.93164 0.09794 0.23980 0.20119 1.17449 0.81395 0.77041 0.45771 0.92544 0.80168 0.82846 0.01440 -0.11238 0.22270 1.17438 0.81423 0.75264 0.55999 0.93001 0.92882 0.78192 0.21514 0.17169 0.25886 0.51727 0.27645 0.51655 0.25205 0.51003 0.22834 0.51976 0.28509 0.51695 0.24746 0.51708 0.25671 0.51327 0.24484 0.51422 0.25106 -1.0422 -0.6899 -1.2899 1.7961 -41.3420 -41.7157 -47.3971 -2.8670 2.0502 0.7810 2.1429 1.7692 -3.9122 -2.8670 2.0502 0.7810 -22.9778 -28.8079 -0.0254 -8.6891 -10.8016 5.0652 -6.7685 -6.0307 2.0708 -2.2758 -800.8127 -278.5143 -88.0900 -47.8245 -3.7123 -38.7875 1.8685 -3.6226 0.3088 -184.0804 -159.9735 -66.5669 -0.2416 -1.3517 -13.3163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.5025 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.3/rA:14ClNCCC3C3HHHHHHHH/rB:;s2;s2;s1s3;s5;s3;s3;s2;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.218349 0.000000 2.804824 1.477431 0.000000 4.525419 1.474301 2.469708 0.000000 1.855964 2.482961 1.507842 3.810252 0.000000 2.765606 3.592711 2.576640 4.893658 1.347334 0.000000 3.007614 2.170416 1.121672 2.731628 2.143414 3.241608 0.000000 3.768585 2.111934 1.107790 2.754933 2.124474 2.689267 1.790241 0.000000 2.718508 1.028813 2.081600 2.098102 2.635542 3.850778 2.580878 2.972540 0.000000 4.703304 2.186809 2.777146 1.118321 4.169326 5.345642 2.564343 3.160538 2.599258 0.000000 5.074352 2.114589 3.412813 1.103651 4.594089 5.681252 3.739336 3.751475 2.392921 1.800328 0.000000 5.241668 2.120873 2.768055 1.106170 4.172383 5.045493 3.118346 2.591620 2.992572 1.793786 1.781629 0.000000 2.911993 4.484909 3.563477 5.858843 2.144678 1.092783 4.142968 3.777404 4.565694 6.299129 6.582626 6.085464 0.000000 3.790011 3.892793 2.840625 5.019888 2.113122 1.095533 3.557954 2.498596 4.390756 5.531483 5.856268 4.928072 1.874773 0.000000 4.5436826 1.6117842 1.2568995 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7652 LenC2= 1546 LenP2D= 5511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.05D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -671.434280585830 -671.468732808901 -0.034452223071 -671.589602893087 -0.120870084186 -671.591847811742 -0.002244918655 -671.606922955678 -0.015075143936 -671.607217116923 -0.000294161245 -671.607227096058 -0.000009979135 -671.607228779067 -0.000001683009 -671.607268463212 -0.000039684145 -671.607268515193 -0.000000051981 -671.607268508780 0.000000006413 -671.607268534120 -0.000000025341 -671.607268534846 -0.000000000726 -671.607268534970 -0.000000000124 -671.607268534963 0.000000000007 -671.607268535 15 6.696726057805e+02 -2.156319576660e+03 5.294895220592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 939524096 MDV= 933109108 LenX= 933109108 LenY= 933101611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10036946e-01 -2.71412535e-01 -5.07479553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 7 6 6 6 6 1 1 1 1 1 1 1 1 0.010171880 0.043690742 0.001744076 0.000880643 -0.002893934 0.010170328 0.005099245 0.000821992 0.000657999 -0.008836767 0.001744695 0.005992925 -0.013777524 -0.037665597 -0.004450393 0.009405863 -0.006180484 0.002794953 0.000361941 0.003553976 -0.016135866 0.001074808 -0.004739702 0.001975447 0.004578776 0.008777512 0.006613420 -0.007097557 0.001968985 -0.014664154 -0.004952165 0.001937718 0.004087121 -0.000168754 -0.006063392 -0.000725707 0.006465143 0.000326448 0.001605617 -0.003205535 -0.005278959 0.000334234 0.043690742 0.010814084 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.616313880552 -671.616343063621 -0.000029183069 -671.616342394911 0.000000668711 -671.616343383132 -0.000000988221 -671.616343447547 -0.000000064415 -671.616343455293 -0.000000007745 -671.616343455613 -0.000000000321 -671.616343455630 -0.000000000017 -671.616343455621 0.000000000009 -671.616343456 9 6.692135083983e+02 -2.144664444310e+03 5.240089739314e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7322011. IVT= 40754 IEndB= 40754 NGot= 939524096 MDV= 933109108 LenX= 933109108 LenY= 933101611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700788 -13.984648 -9.972577 -9.941604 -9.914514 -9.912398 -9.179769 -7.005040 -6.992196 -6.991738 -0.831350 -0.781821 -0.694925 -0.642094 -0.579875 -0.502167 -0.442706 -0.431545 -0.412074 -0.383679 -0.377444 -0.344636 -0.328619 -0.326628 -0.302210 -0.269284 -0.230366 -0.170025 -0.042013 -0.021700 0.077566 0.098568 0.108959 0.118536 0.129210 0.148835 0.168660 0.182305 0.186773 0.199630 0.214308 0.250282 0.255148 0.273889 0.292318 0.305480 0.334345 0.344514 0.368619 0.385596 0.399742 0.434443 0.522282 0.550116 0.553159 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57.390248 57.397176 57.396980 80.073753 561.841889 6.692135083983D+02 PT211.700S Sat Sep 2 15:24:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N C C C C H H H H H H H H -0.033808 -0.263070 -0.413105 -0.638353 0.103145 -0.587683 0.206275 0.231403 0.261628 0.195154 0.235592 0.226209 0.241894 0.234719 0.00000 -9.91240 -9.17977 -7.00504 -6.99220 -6.99174 -0.83135 -0.78182 -0.69493 -0.64209 -0.57987 -0.50217 -0.44271 -0.43155 -0.41207 -0.38368 -0.37744 -0.34464 -0.32862 -0.32663 -0.30221 -0.26928 -0.23037 -0.17002 -0.04201 -0.02170 0.07757 0.09857 0.10896 0.11854 0.12921 0.14883 0.16866 0.18230 0.18677 0.19963 0.21431 0.25028 0.25515 0.27389 0.29232 0.30548 0.33434 0.34451 0.36862 0.38560 0.39974 0.43444 0.52228 0.55012 0.55316 0.60689 0.67132 0.69097 0.71120 0.72704 0.78567 0.83600 0.86870 0.89620 0.95397 1.01160 1.01893 1.06095 1.11372 1.13313 1.16784 1.18785 1.25318 1.45678 5.88300 5.91034 5.91671 8.75092 22.35404 22.54022 22.60331 22.66747 31.48478 217.64024 1 2 3 4 5 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-0.18293 2.06327 -1.91152 -2.54264 -0.74355 -0.03267 0.08264 -0.12536 0.21225 -0.00550 -0.03345 -0.07640 0.10093 -0.00551 0.04506 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22403 0.97437 1.01118 1.08269 0.94430 1.80152 1.78381 1.80219 0.22755 0.22892 0.22794 0.90583 0.68041 0.90977 0.94887 0.61568 0.98279 1.15936 0.83106 0.83574 0.74137 0.88657 1.03218 1.12270 0.07889 0.23023 0.38024 1.17432 0.81424 0.73369 0.64522 0.82756 0.93139 0.88342 0.01443 0.21256 0.14539 1.17429 0.81445 0.73414 0.67792 0.80576 0.94480 0.92407 0.09356 0.23811 0.20862 1.17467 0.81391 0.77111 0.48584 0.91785 0.73964 0.81700 0.00427 -0.07980 0.21737 1.17440 0.81426 0.75252 0.57813 0.92851 0.92401 0.77636 0.20286 0.16684 0.26006 0.50629 0.28853 0.51145 0.26374 0.50025 0.22545 0.51009 0.29673 0.51260 0.25888 0.51310 0.26261 0.50768 0.24336 0.50801 0.25946 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N C C C C H H H H H H H H -0.095678 -0.298343 -0.382219 -0.615710 0.138147 -0.577949 0.205180 0.224813 0.274295 0.193172 0.228517 0.224291 0.248955 0.232529 0.00000 -3.48179998e-01 -4.37455401e-01 -4.07900603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8850 -1.1119 -1.0368 1.7591 -41.1021 -42.3733 -47.0223 -3.7163 1.9332 1.3144 2.3971 1.1259 -3.5230 -3.7163 1.9332 1.3144 -18.6064 -32.2977 -0.2562 -6.9538 -12.5201 5.1765 -6.4169 -6.2348 2.2488 -3.0086 -802.4898 -299.9369 -88.8612 -46.8602 -5.9350 -36.0485 -1.3086 -8.1097 -2.8985 -190.9856 -162.4201 -70.6526 -0.3321 -3.1033 -12.6373 0 -671.6163435 6.876E-9 1.495E-4 1.7822183,0.837068,-2.6192863,-2.7630113,1.437267,0.9771974 C01 [X(C4H8Cl1N1)] -0.34818 -0.4374554 -0.4079006 @ -0.000123443 -0.000382041 0.000013093 0.000017356 0.000000211 -0.000185826 -0.000072552 -0.000114382 0.000230249 0.000066515 0.000017150 0.000113681 0.000178424 0.000721150 -0.000027746 -0.000075981 -0.000217426 -0.000047164 -0.000003792 0.000019607 -0.000134608 0.000020290 -0.000032588 -0.000019218 0.000008526 -0.000008913 0.000097618 -0.000028335 0.000009406 -0.000087563 -0.000026300 0.000026585 0.000000191 -0.000022471 -0.000038225 0.000001256 0.000045482 0.000004761 0.000021038 0.000016284 -0.000005295 0.000024998 97.5025 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.3/rA:14ClNCCC3C3HHHHHHHH/rB:;s2;s2;s1s3;s5;s3;s3;s2;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000151691 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 97.5025 0 1 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.3/rA:14ClNCCC3C3HHHHHHHH/rB:;s2;s2;s1s3;s5;s3;s3;s2;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21777.inp" -scrdir="/scratch/" chk=000151691-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 000151691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000725 0.000153 0.025657 0.012219 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.769595e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 279.8256376002 84 188 84 28 28 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.5025 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.3/rA:14ClNCCC3C3HHHHHHHH/rB:;s2;s2;s1s3;s5;s3;s3;s2;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 3.218350 0.000000 2.804823 1.477432 0.000000 4.525418 1.474300 2.469707 0.000000 1.855963 2.482962 1.507843 3.810252 0.000000 2.765606 3.592712 2.576639 4.893657 1.347334 0.000000 3.007614 2.170417 1.121671 2.731627 2.143415 3.241608 0.000000 3.768584 2.111934 1.107790 2.754933 2.124475 2.689267 1.790241 0.000000 2.718509 1.028814 2.081601 2.098102 2.635542 3.850778 2.580878 2.972540 0.000000 4.703304 2.186809 2.777147 1.118321 4.169327 5.345643 2.564344 3.160539 2.599258 0.000000 5.074352 2.114588 3.412813 1.103651 4.594089 5.681252 3.739336 3.751475 2.392921 1.800329 0.000000 5.241667 2.120872 2.768055 1.106170 4.172383 5.045492 3.118345 2.591621 2.992572 1.793786 1.781629 0.000000 2.911993 4.484910 3.563476 5.858843 2.144678 1.092784 4.142968 3.777404 4.565694 6.299129 6.582626 6.085464 0.000000 3.790010 3.892793 2.840624 5.019888 2.113122 1.095533 3.557953 2.498595 4.390756 5.531484 5.856268 4.928072 1.874773 0.000000 C4H8ClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97.5025 AuxInfo=1/0/N:6,4,3,5,1,2/CRV:1.3,4.3/rA:14ClNCCC3C3HHHHHHHH/rB:;s2;s2;s1s3;s5;s3;s3;s2;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;;;;; 4.5436841 1.6117843 1.2568996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1596 NPrTT= 7652 LenC2= 1546 LenP2D= 5511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.05D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 83 83 83 83 83 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -671.464896912649 -671.489993543300 -0.025096630651 -671.599059833177 -0.109066289876 -671.599727338644 -0.000667505467 -671.615906996635 -0.016179657991 -671.616303682242 -0.000396685607 -671.616314561296 -0.000010879054 -671.616317121911 -0.000002560615 -671.616338157709 -0.000021035798 -671.616338192954 -0.000000035245 -671.616338202567 -0.000000009614 -671.616338237892 -0.000000035325 -671.616338238556 -0.000000000664 -671.616338238596 -0.000000000040 -671.616338238606 -0.000000000010 -671.616338238607 -0.000000000001 -671.616338239 16 6.692135080646e+02 -2.144664358769e+03 5.240088748651e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322319. IVT= 41062 IEndB= 41062 NGot= 2818572288 MDV= 2812156992 LenX= 2812156992 LenY= 2812149495 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7300037. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.48D-15 2.22D-09 XBig12= 1.00D+02 5.82D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.48D-15 2.22D-09 XBig12= 1.23D+01 1.13D+00. 42 vectors produced by pass 2 Test12= 3.48D-15 2.22D-09 XBig12= 8.03D-02 4.70D-02. 42 vectors produced by pass 3 Test12= 3.48D-15 2.22D-09 XBig12= 1.13D-05 5.59D-04. 19 vectors produced by pass 4 Test12= 3.48D-15 2.22D-09 XBig12= 1.21D-09 5.58D-06. 3 vectors produced by pass 5 Test12= 3.48D-15 2.22D-09 XBig12= 8.76D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 190 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.894 4.563 70.072 -3.690 -1.259 38.909 96.874 8.039 130.531 -8.224 -4.649 59.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT133.400S Sat Sep 2 15:24:30 2017 -100.70079 -13.98464 -9.97258 -9.94161 -9.91451 -9.91240 -9.17977 -7.00504 -6.99220 -6.99174 -0.83135 -0.78182 -0.69493 -0.64210 -0.57988 -0.50217 -0.44271 -0.43155 -0.41208 -0.38368 -0.37745 -0.34464 -0.32862 -0.32663 -0.30221 -0.26929 -0.23037 -0.17002 -0.04201 -0.02170 0.07757 0.09857 0.10896 0.11854 0.12922 0.14884 0.16866 0.18231 0.18677 0.19964 0.21431 0.25029 0.25516 0.27389 0.29232 0.30546 0.33435 0.34452 0.36863 0.38561 0.39975 0.43448 0.52232 0.55012 0.55316 0.60690 0.67136 0.69096 0.71118 0.72702 0.78566 0.83599 0.86869 0.89619 0.95397 1.01161 1.01893 1.06095 1.11373 1.13313 1.16782 1.18785 1.25319 1.45679 5.88303 5.91035 5.91670 8.75093 22.35404 22.54022 22.60331 22.66747 31.48479 217.64024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N C C C C H H H H H H H H -0.095767 -0.298385 -0.382178 -0.615711 0.138296 -0.578022 0.205171 0.224812 0.274299 0.193164 0.228522 0.224289 0.248965 0.232545 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl N C C C C -0.095767 -0.024086 0.047805 0.030264 0.138296 -0.096512 0.00000 -4.14718467e-01 3.98523386e-01 3.85105764e-01 6.88942553e+01 4.56339509e+00 7.00721400e+01 -3.68955911e+00 -1.25932273e+00 3.89087506e+01 -10.6062 -4.2036 -0.0032 -0.0030 -0.0023 9.3154 76.5773 90.6911 169.1648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.4199 90.6370 169.1611 232.0077 288.2998 355.9059 396.3572 532.1283 572.7950 649.3913 691.7729 911.0050 922.8253 958.1600 984.7711 1097.6887 1111.1692 1162.4959 1181.5605 1228.4184 1341.0547 1407.2646 1434.2151 1450.6788 1464.7467 1467.1478 1492.9518 1672.4021 2839.0453 2873.2734 3006.7968 3014.2700 3081.9605 3112.6092 3226.2025 3455.8432 3.1461 1.9309 3.9246 1.1798 3.2812 2.4938 3.1762 5.7345 3.9267 1.3334 1.0532 1.7418 1.3353 1.8409 1.7654 1.9410 1.3610 3.8700 2.0133 1.2505 1.3109 1.1636 1.1431 1.1284 1.1279 1.0619 1.0476 6.4420 1.0706 1.0560 1.0859 1.0767 1.0986 1.0637 1.1146 1.0746 0.0108 0.0093 0.0662 0.0374 0.1607 0.1861 0.2940 0.9567 0.7591 0.3313 0.2969 0.8517 0.6700 0.9958 1.0087 1.3780 0.9901 3.0813 1.6561 1.1118 1.3890 1.3578 1.3854 1.3992 1.4257 1.3467 1.3758 10.6157 5.0840 5.1364 5.7844 5.7637 6.1479 6.0717 6.8351 7.5614 3.2068 3.5689 1.6364 1.7396 1.9877 0.7622 2.9912 13.6327 39.5955 102.2705 29.1451 3.5294 86.9795 1.7753 6.3650 57.5649 0.4668 19.0242 43.9385 12.6889 4.0949 5.4458 0.6792 39.9778 3.1779 12.5481 18.3093 49.9971 87.0770 153.2487 27.9703 46.5428 32.9265 0.8460 4.2253 2.4001 17 7 6 6 6 6 1 1 1 1 1 1 1 1 0.12 0.00 0.01 -0.02 -0.05 0.06 0.00 -0.16 0.12 -0.09 0.22 -0.11 -0.02 -0.06 0.02 -0.15 0.01 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