Gaussian 09 GINC-KIMIK2024 CBGUSER 000250246 EM64L-G09RevD.01 10-Feb-2018 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 187.56209999999993 0 1 AuxInfo=1/0/N:13,12,10,9,11,8,6,5,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2/rA:22ClONN2C3C3C3CC3C3CC3C3HHHHHHHHH/rB:;;;s2;s4s5;s2s3s4;s3;s5;s6;s1s8;s9;s10s12;s8;s8;s3;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10662.inp" -scrdir="/scratch/" chk=000250246.chk nprocshared=4 mem=7GB #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 000250246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 1 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 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 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 4 4 5 5 6 8 8 8 9 9 10 10 11 11 12 12 13 11 5 7 7 8 16 6 7 6 9 10 11 14 15 12 17 13 18 19 20 13 21 22 1.7919 1.4037 1.4371 1.3865 1.4922 1.0276 1.4209 1.3344 1.4337 1.3856 1.3948 1.5227 1.1215 1.1156 1.4003 1.0857 1.3986 1.0879 1.1097 1.1073 1.4065 1.0899 1.0902 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 7 7 8 6 2 2 6 4 4 5 2 2 3 3 3 3 11 11 14 5 5 12 6 6 13 1 1 1 8 8 19 9 9 13 10 10 12 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 8 16 16 7 6 9 9 5 10 10 3 4 4 11 14 15 14 15 15 12 17 17 13 18 18 8 19 20 19 20 20 13 21 21 12 22 22 103.1644 116.5151 115.5226 115.0818 105.0852 108.563 127.7382 123.6986 108.5655 131.9866 119.4479 112.9236 114.6134 132.2373 108.7746 108.6209 111.8204 109.9835 111.1723 106.4167 115.5867 122.0193 122.394 117.3063 120.7338 121.9598 109.3694 107.6156 107.7497 112.2336 111.3224 108.3826 121.8437 119.0382 119.1182 122.1166 119.0258 118.8576 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|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 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 5 5 8 8 16 16 7 7 7 16 16 16 7 7 6 6 2 2 9 9 2 2 6 6 4 4 5 5 3 3 3 14 14 14 15 15 15 5 5 17 17 6 6 18 18 9 9 21 21 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 9 3 4 2 4 2 4 11 14 15 11 14 15 5 10 2 3 4 10 4 10 12 17 12 17 13 18 13 18 1 19 20 1 19 20 1 19 20 13 21 13 21 12 22 12 22 10 22 10 22 -0.6433 179.4622 -174.2413 0.98 -161.5457 24.3259 -21.8003 164.0712 -165.975 -46.2768 70.8625 54.1037 173.8019 -69.0588 0.4135 -179.6566 -0.8777 173.1738 0.1761 -179.7641 -179.9242 0.1356 179.7199 -0.2992 -0.1598 179.821 -179.9539 0.1297 -0.0302 -179.9466 -71.4431 47.9147 169.6021 169.7101 -70.9321 50.7554 52.1072 171.4649 -66.8476 0.0882 -179.9438 -179.8925 0.0755 -0.0367 -179.9822 179.8786 -0.0669 0.0071 179.9528 -179.9608 -0.0152 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|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|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-06 122 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4494 LenP2D= 15246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.74D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00468 0.00893 0.01525 0.01838 0.01914 0.01981 0.02041 0.02064 0.02072 0.02136 0.02185 0.02193 0.03252 0.03417 0.04614 0.05358 0.05529 0.05891 0.09399 0.13022 0.15897 0.15957 0.15998 0.16000 0.16017 0.16112 0.16315 0.21389 0.21702 0.22016 0.22593 0.23059 0.24250 0.24841 0.25044 0.25877 0.28674 0.30406 0.31843 0.32114 0.32755 0.32905 0.34807 0.34881 0.35116 0.35147 0.35609 0.37190 0.39177 0.41055 0.42338 0.42750 0.43586 0.44182 0.45519 0.46755 0.50134 0.53581 0.59346 RFO step: Lambda=-5.88547331D-07. 1 2 3 0.00121790 0.00000142 0.00000000 0.00000119 0.00000087 0.00000087 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.58803 2.69857 2.70576 2.57914 2.76816 1.92831 2.69145 2.51360 2.69323 2.63711 2.66263 2.89193 2.08905 2.08923 2.68345 2.06584 2.67699 2.06682 2.07712 2.07902 2.68494 2.06926 2.07008 1.79284 2.11758 2.07168 2.08362 1.81917 1.87801 2.23485 2.17032 1.91577 2.28473 2.08267 2.01585 2.01897 2.24821 1.97468 1.87262 1.91653 1.89475 1.91381 1.88910 2.01921 2.13449 2.12948 2.05233 2.10809 2.12277 1.91534 1.84148 1.83810 1.96447 1.95299 1.94354 2.11683 2.07960 2.08676 2.12500 2.08031 2.07787 -0.00250 3.13827 3.12244 -0.00172 3.10906 -0.05270 0.12221 -3.03955 -1.85819 0.23115 2.28055 1.12762 -3.06622 -1.01683 -0.00647 3.14054 0.00509 -3.11631 0.00568 -3.14061 -3.13512 0.00177 3.14035 0.00026 -0.00220 3.14089 3.13547 -0.00617 -0.00027 3.14128 -1.11287 0.93218 3.13646 3.09371 -1.14443 1.05984 1.03308 3.07813 -1.00078 0.00123 -3.13976 3.14133 0.00034 -0.00061 3.14097 3.14103 -0.00058 0.00011 -3.14146 3.14111 -0.00047 0.00000 -0.00001 -0.00004 0.00006 0.00017 -0.00004 0.00001 0.00012 0.00000 -0.00004 -0.00003 0.00011 0.00002 0.00004 -0.00003 -0.00002 -0.00006 -0.00001 0.00004 0.00003 -0.00005 -0.00001 -0.00001 0.00003 0.00013 -0.00004 -0.00009 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00007 0.00004 -0.00011 0.00011 0.00007 -0.00010 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00008 -0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00003 -0.00001 -0.00005 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00005 -0.00009 -0.00005 -0.00004 -0.00001 0.00006 0.00003 0.00001 -0.00002 0.00005 0.00004 0.00000 -0.00001 -0.00007 -0.00006 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00027 -0.00003 0.00006 -0.00004 0.00010 0.00003 -0.00018 0.00002 0.00009 -0.00006 -0.00005 -0.00001 0.00011 0.00010 -0.00001 -0.00003 -0.00006 -0.00002 0.00006 0.00004 -0.00008 -0.00002 -0.00002 -0.00004 0.00046 -0.00014 -0.00009 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00019 -0.00002 0.00022 0.00028 -0.00072 0.00060 0.00029 -0.00036 -0.00011 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00030 -0.00003 -0.00018 0.00019 -0.00015 -0.00014 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00165 0.00083 -0.00023 -0.00119 0.00195 0.00306 0.00013 0.00124 -0.00240 -0.00236 -0.00259 -0.00057 -0.00053 -0.00075 0.00092 0.00036 0.00020 -0.00092 -0.00168 -0.00119 -0.00089 -0.00041 0.00134 0.00081 0.00039 -0.00014 0.00073 0.00063 0.00013 0.00003 -0.00121 -0.00093 -0.00108 -0.00067 -0.00039 -0.00054 -0.00049 -0.00022 -0.00037 -0.00011 -0.00032 0.00041 0.00020 0.00012 0.00007 0.00023 0.00018 -0.00014 -0.00009 0.00008 0.00013 0.00021 0.00008 0.00007 0.00003 0.00023 -0.00016 0.00029 0.00008 -0.00015 0.00001 -0.00002 0.00027 -0.00006 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00015 0.00007 -0.00004 -0.00019 0.00009 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00005 0.00004 -0.00019 0.00016 -0.00028 -0.00002 0.00045 0.00006 -0.00016 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00009 -0.00009 -0.00019 -0.00034 0.00045 0.00023 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00059 0.00028 0.00027 -0.00021 -0.00371 -0.00316 -0.00247 -0.00192 0.00060 0.00049 0.00066 -0.00064 -0.00075 -0.00057 0.00064 0.00002 -0.00026 -0.00081 -0.00079 -0.00025 -0.00049 0.00005 0.00016 0.00009 -0.00020 -0.00028 0.00083 0.00044 0.00015 -0.00023 -0.00007 -0.00045 -0.00004 0.00009 -0.00029 0.00012 0.00020 -0.00018 0.00022 0.00016 -0.00006 0.00023 0.00001 -0.00019 -0.00030 0.00019 0.00009 0.00003 0.00014 0.00026 0.00036 -0.00007 0.00005 0.00013 -0.00001 0.00033 -0.00013 0.00011 0.00011 -0.00005 -0.00005 -0.00006 0.00026 0.00005 0.00011 -0.00003 -0.00004 -0.00006 -0.00002 0.00009 0.00007 -0.00008 -0.00001 -0.00002 0.00011 0.00054 -0.00018 -0.00028 0.00013 0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00004 -0.00015 -0.00021 0.00038 0.00001 -0.00075 0.00105 0.00034 -0.00051 -0.00016 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00020 -0.00012 -0.00036 -0.00015 0.00029 0.00010 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00225 0.00111 0.00004 -0.00140 -0.00176 -0.00010 -0.00235 -0.00068 -0.00181 -0.00188 -0.00193 -0.00121 -0.00128 -0.00133 0.00156 0.00038 -0.00006 -0.00173 -0.00247 -0.00145 -0.00138 -0.00036 0.00150 0.00090 0.00018 -0.00042 0.00156 0.00107 0.00029 -0.00020 -0.00127 -0.00138 -0.00113 -0.00057 -0.00068 -0.00043 -0.00029 -0.00040 -0.00015 0.00005 -0.00038 0.00065 0.00021 -0.00007 -0.00022 0.00042 0.00027 -0.00010 0.00005 0.00033 0.00049 3.58796 2.69862 2.70589 2.57912 2.76850 1.92818 2.69156 2.51371 2.69317 2.63706 2.66256 2.89220 2.08910 2.08934 2.68341 2.06580 2.67693 2.06680 2.07721 2.07909 2.68486 2.06925 2.07006 1.79295 2.11812 2.07151 2.08334 1.81930 1.87803 2.23487 2.17028 1.91573 2.28474 2.08271 2.01570 2.01876 2.24859 1.97469 1.87188 1.91758 1.89510 1.91330 1.88895 2.01922 2.13448 2.12949 2.05232 2.10806 2.12281 1.91555 1.84136 1.83774 1.96432 1.95328 1.94364 2.11684 2.07962 2.08673 2.12500 2.08033 2.07786 -0.00025 3.13937 3.12248 -0.00312 3.10730 -0.05280 0.11986 -3.04023 -1.86000 0.22927 2.27862 1.12641 -3.06750 -1.01816 -0.00492 3.14092 0.00503 -3.11803 0.00321 3.14112 -3.13651 0.00141 -3.14134 0.00115 -0.00201 3.14048 3.13703 -0.00510 0.00002 3.14108 -1.11414 0.93080 3.13533 3.09313 -1.14511 1.05941 1.03279 3.07773 -1.00092 0.00128 -3.14015 -3.14121 0.00055 -0.00068 3.14074 3.14145 -0.00032 0.00001 -3.14141 3.14144 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000045 0.004563 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005629e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 4 4 5 5 6 8 8 8 9 9 10 10 11 11 12 12 13 11 5 7 7 8 16 6 7 6 9 10 11 14 15 12 17 13 18 19 20 13 21 22 1.8987 1.428 1.4318 1.3648 1.4648 1.0204 1.4243 1.3301 1.4252 1.3955 1.409 1.5303 1.1055 1.1056 1.42 1.0932 1.4166 1.0937 1.0992 1.1002 1.4208 1.095 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 7 7 8 6 2 2 6 4 4 5 2 2 3 3 3 3 11 11 14 5 5 12 6 6 13 1 1 1 8 8 19 9 9 13 10 10 12 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 8 16 16 7 6 9 9 5 10 10 3 4 4 11 14 15 14 15 15 12 17 17 13 18 18 8 19 20 19 20 20 13 21 21 12 22 22 102.7221 121.3282 118.6985 119.3828 104.2307 107.6023 128.0474 124.3503 109.7654 130.9055 119.3283 115.4996 115.6782 128.8131 113.1408 107.2934 109.8091 108.5613 109.6531 108.2377 115.6925 122.297 122.0104 117.5897 120.7844 121.6259 109.7411 105.5088 105.3154 112.556 111.8981 111.3564 121.2853 119.1523 119.5624 121.7537 119.1929 119.0533 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 7 7 5 5 8 8 16 16 7 7 7 16 16 16 7 7 6 6 2 2 9 9 2 2 6 6 4 4 5 5 3 3 3 14 14 14 15 15 15 5 5 17 17 6 6 18 18 9 9 21 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 7 7 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 9 3 4 2 4 2 4 11 14 15 11 14 15 5 10 2 3 4 10 4 10 12 17 12 17 13 18 13 18 1 19 20 1 19 20 1 19 20 13 21 13 21 12 22 12 22 10 22 10 -0.1431 179.8095 178.9024 -0.0984 178.1359 -3.0198 7.0021 -174.1536 -106.4667 13.244 130.6657 64.6076 -175.6817 -58.2599 -0.3709 179.9397 0.2914 -178.5512 0.3254 180.0561 -179.6294 0.1013 -180.0711 0.0146 -0.1259 179.9599 179.6493 -0.3532 -0.0155 179.982 -63.7626 53.4098 179.7057 177.2563 -65.5713 60.7246 59.1914 176.3638 -57.3403 0.0706 -179.8952 -180.0149 0.0193 -0.0348 179.9641 179.9678 -0.0334 0.0065 -179.9924 179.9721 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 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4.725691 3.858419 3.411802 5.568558 7.693727 3.457022 2.172679 8.502872 2.174938 1.095441 7.114573 8.487332 7.539903 4.368924 2.524539 7.997108 9.200031 2.493032 0.000000 2.3472530 0.2741815 0.2556066 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= 147 147 147 147 147 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4514 LenP2D= 15330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.37D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 148 148 148 148 148 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -992.156048330988 -992.126721121970 0.029327209018 -992.299986407466 -0.173265285496 -992.305467733654 -0.005481326187 -992.357649865762 -0.052182132109 -992.360793084225 -0.003143218462 -992.361210995038 -0.000417910813 -992.361245501225 -0.000034506187 -992.361247659247 -0.000002158022 -992.361346711389 -0.000099052143 -992.361346758079 -0.000000046690 -992.361346827661 -0.000000069582 -992.361346910579 -0.000000082918 -992.361346919800 -0.000000009221 -992.361346920470 -0.000000000670 -992.361346920496 -0.000000000026 -992.361346920498 -0.000000000003 -992.361346920 17 9.888256745734e+02 -3.949783973324e+03 1.160499798925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.84966793e-01 1.41246942e-01 8.11391389e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017932987 -0.030150887 -0.016790974 -0.005640252 -0.002168774 0.001153664 0.006462875 0.018622558 -0.015885305 -0.012978624 -0.000811957 0.000867295 0.002917295 0.009373825 -0.000464224 -0.012720143 -0.016135444 -0.000028629 0.000888221 -0.004911969 0.005724027 0.007266450 0.006478699 0.010236509 -0.005463916 -0.007522396 0.000051359 -0.005040659 0.010198808 -0.000040254 0.006203836 0.030121922 0.019276477 0.012907029 -0.003163391 -0.000496249 0.011471855 0.004047780 -0.000487103 -0.001593056 -0.010503349 -0.001790453 -0.000750688 -0.001612335 0.003855160 0.001392749 0.000324644 0.002497156 0.000491865 -0.005152520 -0.000019141 0.000232124 0.003938686 -0.000126532 0.002609011 0.001944979 -0.005795267 0.002785018 -0.002937595 -0.001525330 0.003302356 -0.001671784 -0.000065818 0.003189642 0.001690500 -0.000146367 0.030150887 0.008935747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.370765027690 -992.370838381460 -0.000073353770 -992.370838261595 0.000000119865 -992.370869527204 -0.000031265609 -992.370868828700 0.000000698504 -992.370869835819 -0.000001007119 -992.370869840235 -0.000000004416 -992.370869853636 -0.000000013401 -992.370869853718 -0.000000000083 -992.370869853785 -0.000000000066 -992.370869853786 -0.000000000002 -992.370869854 11 9.885537389214e+02 -3.949078165928e+03 1.160371854057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 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 -100.699141 -18.832760 -14.047092 -13.997974 -10.030000 -9.971488 -9.964094 -9.964065 -9.940376 -9.916498 -9.909138 -9.908516 -9.907410 -9.177812 -7.003387 -6.990225 -6.989709 -1.032766 -0.891151 -0.848175 -0.783990 -0.771553 -0.700666 -0.681655 -0.664627 -0.599526 -0.573920 -0.555233 -0.541153 -0.504186 -0.469391 -0.450615 -0.446511 -0.430123 -0.414872 -0.408499 -0.397756 -0.392508 -0.378415 -0.359668 -0.343720 -0.328303 -0.323602 -0.310407 -0.298795 -0.270110 -0.264839 -0.256875 -0.238178 -0.218215 -0.188443 -0.045906 -0.041541 -0.029104 0.007070 0.045247 0.062582 0.082383 0.091528 0.103106 0.109733 0.127571 0.131453 0.135551 0.148780 0.149804 0.156566 0.167441 0.172438 0.187716 0.222114 0.225648 0.231172 0.243709 0.253805 0.267987 0.269233 0.273723 0.283258 0.296943 0.318684 0.329055 0.333387 0.334474 0.340628 0.352060 0.365070 0.373865 0.380810 0.392761 0.397025 0.402274 0.411416 0.428917 0.432247 0.451365 0.461787 0.484807 0.498449 0.509055 0.556192 0.578759 0.588674 0.599236 0.608460 0.619105 0.630232 0.647870 0.659002 0.691874 0.700401 0.717336 0.736096 0.761739 0.776442 0.820821 0.840582 0.862245 0.900192 0.906708 0.926401 0.930411 0.946238 0.967773 1.013824 1.046756 1.064779 1.093928 1.095790 1.133013 1.140456 1.173227 1.199698 1.255604 1.282582 1.418940 1.456412 1.466621 1.732262 5.891217 5.900525 5.913043 8.629581 22.288916 22.431064 22.472097 22.526302 22.569613 22.582142 22.625006 22.662567 22.766764 31.473976 31.546234 41.513954 217.500335 137.017160 29.115861 22.045920 22.046689 15.956150 15.957915 15.953778 15.958342 15.953581 15.955270 15.956759 15.955291 15.956691 21.398282 20.480003 20.496994 20.497803 2.352604 2.014630 2.098126 2.154121 1.807534 2.036456 1.697441 1.857128 1.761366 1.551788 1.732213 1.584756 1.607836 1.410358 1.504543 1.432451 1.415894 1.402693 1.361646 1.313077 1.443040 1.391281 1.848071 1.726049 1.450967 1.128684 1.693849 1.796579 2.226173 2.284215 1.487399 1.967482 1.429489 1.604441 1.653549 2.357467 1.675813 2.001598 2.009973 1.913059 1.351668 1.154863 1.622015 1.856191 1.303155 1.221877 1.361997 1.336454 1.444647 1.978863 1.703004 1.315313 1.476616 1.551699 1.390948 1.215864 1.101251 1.459585 1.381224 1.333161 1.508083 1.454064 1.429127 2.063586 1.402834 1.859452 1.495697 1.848361 1.778418 1.880371 2.009561 2.017914 2.235753 1.930299 1.523616 2.227597 1.978495 2.489042 1.571264 2.328409 1.524977 2.379089 2.844390 2.045228 2.047217 2.371863 2.800406 2.626375 2.423115 2.459914 2.041727 2.341793 3.176621 2.996398 2.502677 2.886671 2.698766 2.862757 2.842053 2.881850 2.666024 2.869756 2.927942 2.892588 3.052122 2.843703 2.863723 2.961433 2.638340 2.905177 2.661907 2.770149 2.690163 2.676888 2.910874 2.554503 2.805466 2.745092 3.795951 2.899926 4.066667 5.453026 16.521503 16.539589 16.547914 34.751210 57.408315 57.401001 57.407668 57.406708 57.405023 57.382497 57.393659 57.396297 57.382227 80.073421 80.068782 105.842404 561.686476 9.885537389214D+02 PT1781.100S 2018-02-10T18:30:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N C C C C C C C C C H H H H H H H H H -0.010407 -0.272158 -0.314806 -0.115416 0.235407 0.052821 0.168296 -0.319986 -0.366142 -0.330469 -0.638094 -0.215517 -0.219916 0.258159 0.246513 0.318503 0.255472 0.253239 0.282575 0.271052 0.231524 0.229352 0.00000 -9.97149 -9.96409 -9.96407 -9.94038 -9.91650 -9.90914 -9.90852 -9.90741 -9.17781 -7.00339 -6.99023 -6.98971 -1.03277 -0.89115 -0.84818 -0.78399 -0.77155 -0.70067 -0.68165 -0.66463 -0.59953 -0.57392 -0.55523 -0.54115 -0.50419 -0.46939 -0.45062 -0.44651 -0.43012 -0.41487 -0.40850 -0.39776 -0.39251 -0.37841 -0.35967 -0.34372 -0.32830 -0.32360 -0.31041 -0.29880 -0.27011 -0.26484 -0.25688 -0.23818 -0.21821 -0.18844 -0.04591 -0.04154 -0.02910 0.00707 0.04525 0.06258 0.08238 0.09153 0.10311 0.10973 0.12757 0.13145 0.13555 0.14878 0.14980 0.15657 0.16744 0.17244 0.18772 0.22211 0.22565 0.23117 0.24371 0.25380 0.26799 0.26923 0.27372 0.28326 0.29694 0.31868 0.32906 0.33339 0.33447 0.34063 0.35206 0.36507 0.37387 0.38081 0.39276 0.39703 0.40227 0.41142 0.42892 0.43225 0.45137 0.46179 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22404 0.97388 1.01265 1.08013 0.93089 1.79654 1.78818 1.80269 0.22831 0.22887 0.22786 0.83861 0.73350 0.91659 0.86687 0.68650 0.99235 1.13242 0.85924 0.95728 0.90182 0.99594 1.15293 1.26178 0.20563 0.34370 0.46756 1.15902 0.83133 0.81583 0.69791 0.94216 0.98628 1.21652 0.07768 0.13534 0.46957 1.15974 0.83035 0.88030 0.76047 0.92024 1.06463 0.94678 0.03799 0.21995 0.31863 1.17439 0.81391 0.77025 0.32352 0.79642 0.90064 0.85851 -0.09646 0.00088 0.20930 1.17435 0.81399 0.76577 0.37425 0.86983 0.90383 0.82473 -0.05497 0.04020 0.22575 1.17445 0.81414 0.79252 0.21904 0.85201 0.81189 0.84481 -0.04754 0.17277 0.18243 1.17429 0.81429 0.73283 0.61720 0.87331 0.86514 0.90933 0.09947 0.15932 0.11091 1.17434 0.81415 0.74852 0.54631 0.89501 0.94645 0.78956 0.03185 0.16541 0.24382 1.17437 0.81412 0.75080 0.54366 0.90048 0.94239 0.77596 0.01913 0.17093 0.23962 1.17449 0.81410 0.73786 0.75799 0.87542 0.76590 0.93718 0.18865 0.13399 0.16701 1.17441 0.81420 0.75358 0.52258 0.92239 0.90717 0.77329 0.11644 -0.01391 0.25032 1.17441 0.81419 0.75447 0.52166 0.92396 0.91122 0.76752 0.09723 0.00304 0.25122 0.50348 0.22541 0.51057 0.23919 0.48544 0.17980 0.51161 0.23805 0.51273 0.23908 0.50839 0.20792 0.50911 0.22212 0.51533 0.25584 0.51562 0.25845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N C C C C C C C C C H H H H H H H H H -0.072273 -0.278284 -0.331633 -0.139076 0.248653 0.062273 0.183464 -0.356086 -0.355430 -0.331469 -0.552597 -0.220467 -0.218926 0.271104 0.250240 0.334760 0.250345 0.248186 0.283687 0.268768 0.228830 0.225929 0.00000 -1.65204859e-01 2.49988857e-01 -1.15298759e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4199 0.6354 -0.2931 0.8161 -76.6430 -79.0416 -85.5140 -7.2201 3.9205 2.4536 3.7566 1.3579 -5.1145 -7.2201 3.9205 2.4536 198.2476 20.0179 -33.4342 47.0517 41.4205 -23.7213 31.8368 9.8941 -10.4794 -5.6194 -4830.2320 -513.5923 -225.3914 -260.0499 276.8696 -84.6690 10.2988 158.6158 4.4330 -788.2096 -863.5049 -136.6724 43.7250 57.5862 -38.1031 0 -992.3708699 4.49E-9 6.761E-5 2.7929102,1.0095848,-3.802495,-5.3679778,2.914819,1.8241926 C01 [X(C9H9Cl1N2O1)] -0.1652049 0.2499889 -0.1152988 @ -0.000031697 0.000020922 0.000017347 -0.000029665 0.000019406 0.000212485 0.000215697 -0.000009663 -0.000020785 0.000093960 0.000085741 -0.000085956 0.000028764 -0.000010019 -0.000175005 0.000030002 0.000020499 0.000192570 -0.000005886 -0.000131711 -0.000129469 -0.000146550 -0.000073757 -0.000028565 0.000010808 0.000017036 -0.000066520 0.000026954 -0.000038117 0.000040288 -0.000050564 0.000004024 -0.000038326 -0.000029766 0.000021483 -0.000005572 -0.000034873 -0.000014401 -0.000005966 0.000081599 -0.000021100 -0.000044561 -0.000087559 0.000090142 0.000010464 -0.000009904 0.000043412 0.000032420 -0.000009650 0.000020770 0.000009491 -0.000001035 -0.000011209 0.000003537 0.000017618 -0.000022489 0.000038229 -0.000051875 -0.000012627 0.000030072 -0.000008782 0.000009148 0.000020551 -0.000007598 -0.000007489 -0.000006728 187.56209999999993 AuxInfo=1/0/N:13,12,10,9,11,8,6,5,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2/rA:22ClONN2C3C3C3CC3C3CC3C3HHHHHHHHH/rB:;;;s2;s4s5;s2s3s4;s3;s5;s6;s1s8;s9;s10s12;s8;s8;s3;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000250246 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.56209999999993 0 1 AuxInfo=1/0/N:13,12,10,9,11,8,6,5,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2/rA:22ClONN2C3C3C3CC3C3CC3C3HHHHHHHHH/rB:;;;s2;s4s5;s2s3s4;s3;s5;s6;s1s8;s9;s10s12;s8;s8;s3;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11479.inp" -scrdir="/scratch/" chk=000250246-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 000250246 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000207 0.000067 0.122144 0.036134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.000925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 807.7817299845 156 360 156 51 51 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:13,12,10,9,11,8,6,5,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2/rA:22ClONN2C3C3C3CC3C3CC3C3HHHHHHHHH/rB:;;;s2;s4s5;s2s3s4;s3;s5;s6;s1s8;s9;s10s12;s8;s8;s3;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209700 0.000000 3.229185 2.365465 0.000000 5.285911 2.338785 2.430581 0.000000 6.433540 1.428023 3.512274 2.330782 0.000000 6.457564 2.302466 3.521653 1.424256 1.425193 0.000000 4.433837 1.431824 1.364820 1.330139 2.233817 2.174670 0.000000 2.812460 3.740536 1.464849 2.968554 4.697423 4.331696 2.467287 0.000000 7.649482 2.538314 4.827510 3.670328 1.395496 2.494596 3.606363 6.073546 0.000000 7.745571 3.632356 4.885058 2.577192 2.446149 1.409001 3.562583 5.542465 2.903754 0.000000 1.898705 4.621969 2.499939 3.911859 5.582417 5.226796 3.460497 1.530344 6.919742 6.381378 0.000000 8.751758 3.760245 5.876713 4.218981 2.383716 2.817183 4.552839 6.969291 1.420020 2.478694 7.810908 0.000000 8.788692 4.172413 5.895510 3.797918 2.763190 2.416790 4.531498 6.744808 2.476008 1.416600 7.578947 1.420811 0.000000 3.794974 3.937183 2.081015 2.485189 4.590923 3.906693 2.518553 1.105478 5.984657 4.942904 2.154316 6.684148 6.249243 0.000000 2.973421 4.400040 2.113227 3.809925 5.436130 5.140667 3.243396 1.105572 6.784079 6.350411 2.168480 7.723789 7.536780 1.791469 0.000000 2.954321 2.506407 1.020418 3.308968 3.867054 4.202887 2.059496 2.157271 5.041671 5.605945 2.878688 6.243941 6.470777 3.006558 2.525045 0.000000 7.885028 2.866729 5.231333 4.511985 2.184654 3.487454 4.174301 6.592727 1.093194 3.996912 7.403928 2.203918 3.475286 6.660942 7.239175 5.236496 0.000000 8.056531 4.483765 5.332702 2.904627 3.445838 2.181499 4.115787 5.723373 3.997468 1.093715 6.510291 3.474611 2.197235 4.950508 6.522522 6.168647 5.090621 0.000000 2.435017 4.443639 2.757478 3.691185 5.255201 4.874596 3.371277 2.200131 6.535373 5.951680 1.099164 7.354932 7.104153 2.560578 3.102252 3.175216 7.050505 6.085788 0.000000 2.432889 5.632241 3.455186 4.636993 6.518491 6.007928 4.381461 2.192758 7.879940 7.059276 1.100173 8.690515 8.333926 2.519889 2.515269 3.886313 8.422267 7.040836 1.816397 0.000000 9.728607 4.687915 6.895487 5.312935 3.383289 3.911968 5.595864 8.033483 2.174952 3.460960 8.859923 1.095008 2.180119 7.773960 8.773565 7.192788 2.533077 4.368563 8.382110 9.758143 0.000000 9.790729 5.266984 6.927142 4.725691 3.858418 3.411803 5.568558 7.693727 3.457022 2.172679 8.502872 2.174938 1.095441 7.114573 8.487332 7.539903 4.368924 2.524539 7.997108 9.200031 2.493033 0.000000 C9H9ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:13,12,10,9,11,8,6,5,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.2/rA:22ClONN2C3C3C3CC3C3CC3C3HHHHHHHHH/rB:;;;s2;s4s5;s2s3s4;s3;s5;s6;s1s8;s9;s10s12;s8;s8;s3;s9;s10;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3472534 0.2741815 0.2556066 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= 5050 NPrTT= 25499 LenC2= 4514 LenP2D= 15330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.37D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 148 148 148 148 148 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -992.174953606071 -992.148620694787 0.026332911283 -992.312685230986 -0.164064536199 -992.307288864129 0.005396366857 -992.366134609354 -0.058845745224 -992.370288211578 -0.004153602225 -992.370741125212 -0.000452913634 -992.370792098035 -0.000050972822 -992.370793439838 -0.000001341803 -992.370877729178 -0.000084289340 -992.370877833102 -0.000000103924 -992.370877839398 -0.000000006296 -992.370877937154 -0.000000097757 -992.370877944324 -0.000000007170 -992.370877945172 -0.000000000848 -992.370877945189 -0.000000000017 -992.370877945176 0.000000000013 -992.370877945 17 9.885537641230e+02 -3.949078251467e+03 1.160371879414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929944. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 3.88D+02 1.49D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 8.24D+01 1.85D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 6.09D-01 1.42D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 2.94D-04 1.82D-03. 55 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 6.12D-08 2.92D-05. 8 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 6.96D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 8.85D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.820 -5.050 115.628 14.769 -1.943 61.578 331.693 -24.304 251.241 38.204 -8.797 94.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT787.100S 2018-02-10T18:33:32.000+01:00 -100.69914 -18.83276 -14.04709 -13.99798 -10.03001 -9.97149 -9.96409 -9.96407 -9.94037 -9.91650 -9.90914 -9.90851 -9.90741 -9.17781 -7.00339 -6.99022 -6.98971 -1.03276 -0.89115 -0.84818 -0.78399 -0.77155 -0.70067 -0.68165 -0.66463 -0.59953 -0.57392 -0.55523 -0.54115 -0.50419 -0.46939 -0.45062 -0.44651 -0.43012 -0.41487 -0.40850 -0.39776 -0.39251 -0.37842 -0.35967 -0.34372 -0.32830 -0.32360 -0.31041 -0.29880 -0.27011 -0.26484 -0.25688 -0.23818 -0.21821 -0.18844 -0.04591 -0.04154 -0.02910 0.00707 0.04524 0.06258 0.08238 0.09153 0.10310 0.10973 0.12757 0.13145 0.13555 0.14878 0.14980 0.15656 0.16745 0.17243 0.18771 0.22211 0.22565 0.23119 0.24367 0.25380 0.26797 0.26923 0.27372 0.28325 0.29694 0.31868 0.32908 0.33337 0.33449 0.34063 0.35207 0.36508 0.37385 0.38083 0.39276 0.39703 0.40226 0.41143 0.42893 0.43224 0.45134 0.46178 0.48479 0.49843 0.50906 0.55621 0.57876 0.58869 0.59925 0.60848 0.61912 0.63024 0.64788 0.65902 0.69189 0.70040 0.71734 0.73612 0.76173 0.77643 0.82084 0.84058 0.86225 0.90019 0.90671 0.92640 0.93042 0.94622 0.96777 1.01386 1.04676 1.06478 1.09393 1.09577 1.13301 1.14045 1.17321 1.19970 1.25561 1.28259 1.41892 1.45643 1.46662 1.73226 5.89120 5.90053 5.91306 8.62959 22.28892 22.43106 22.47209 22.52630 22.56961 22.58214 22.62501 22.66257 22.76677 31.47398 31.54623 41.51396 217.50034 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N C C C C C C C C C H H H H H H H H H -0.072238 -0.278270 -0.331525 -0.139024 0.248687 0.062254 0.183315 -0.356172 -0.355418 -0.331478 -0.552642 -0.220478 -0.218955 0.271116 0.250264 0.334757 0.250342 0.248189 0.283711 0.268786 0.228837 0.225943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N N C C C C C C C C C -0.072238 -0.278270 0.003232 -0.139024 0.248687 0.062254 0.183315 0.165207 -0.105076 -0.083290 -0.000145 0.008359 0.006988 0.00000 1.46839492e-01 2.52003828e-01 1.34391567e-01 1.94819610e+02 -5.04959589e+00 1.15628452e+02 1.47690988e+01 -1.94288706e+00 6.15780061e+01 -3.7380 -0.0007 0.0013 0.0013 0.4764 3.5821 10.9822 50.3391 81.0248 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 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