Gaussian 09 GINC-KIMIK2023 CBGUSER 000136926 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 62.0495 0 1 AuxInfo=1/0/N:5,3,4,2,1/CRV:3.3,5.2/rA:14N2CCC3CHHHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3319.inp" -scrdir="/scratch/" chk=000136926.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 000136926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 3 3 4 4 5 5 5 2 4 3 6 7 8 9 10 5 11 12 13 14 1.4599 1.287 1.5149 1.0966 1.0966 1.0942 1.0951 1.0952 1.4963 1.1044 1.093 1.0928 1.0927 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 2 1 1 1 3 3 6 2 2 2 8 8 9 1 1 5 4 4 4 12 12 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 4 3 6 7 6 7 7 8 9 10 9 10 10 5 11 11 12 13 14 13 14 14 113.3143 109.0628 110.5148 110.5971 109.1173 109.0974 108.4217 110.5563 110.9313 110.9364 108.3076 108.3007 107.6986 120.6732 122.5476 116.7791 108.8553 108.8587 111.0715 108.672 109.664 109.6749 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 4 4 4 2 2 1 1 1 6 6 6 7 7 7 1 1 1 11 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 2 2 2 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 3 6 7 5 11 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 179.235 -60.8136 59.2573 -179.8698 0.0374 179.9659 -59.8608 59.798 59.1554 179.3287 -61.0125 -59.1351 61.0382 -179.303 120.7034 -120.993 -0.137 -59.2089 59.0947 179.9507 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 65 100 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= 1176 NPrTT= 5803 LenC2= 1161 LenP2D= 4442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.00D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00423 0.00790 0.02751 0.03986 0.05320 0.05641 0.05753 0.06520 0.07346 0.07403 0.10317 0.13736 0.15046 0.15801 0.15953 0.16034 0.16158 0.16477 0.16584 0.21734 0.23109 0.25948 0.31176 0.31852 0.32667 0.33453 0.33857 0.34222 0.34246 0.34369 0.34516 0.34697 0.35328 0.38511 0.74122 RFO step: Lambda=-2.13403838D-07. 1 2 3 0.00198164 0.00000306 0.00000000 0.00000299 0.00000021 0.00000021 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 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.79946 2.45756 2.91559 2.09298 2.11117 2.08878 2.08731 2.08606 2.85136 2.11114 2.09237 2.09268 2.08171 2.07065 1.91918 1.87245 1.97152 1.90097 1.91852 1.87911 1.93012 1.93612 1.92259 1.89337 1.89512 1.88534 2.13104 2.12941 2.02274 1.93263 1.93131 1.92403 1.86363 1.90646 1.90457 2.08645 -2.13183 -0.06384 -3.13356 0.01033 3.04303 -1.13854 0.94807 0.99581 3.09742 -1.09915 -1.05909 1.04251 3.12913 2.12997 -2.09024 0.01825 -1.01378 1.04920 -3.12550 0.00015 0.00016 0.00006 -0.00001 -0.00007 0.00002 0.00001 0.00001 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00006 -0.00001 -0.00007 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00021 0.00004 0.00034 -0.00025 0.00000 0.00013 0.00001 0.00001 -0.00008 0.00008 0.00002 0.00007 0.00002 -0.00042 -0.00037 0.00005 0.00017 0.00015 0.00002 0.00000 0.00038 -0.00027 -0.00015 0.00025 -0.00003 -0.00018 0.00002 0.00005 -0.00007 -0.00006 0.00005 0.00014 -0.00008 -0.00011 0.00005 -0.00188 -0.00188 -0.00174 0.00004 0.00060 -0.00169 -0.00129 -0.00180 -0.00161 -0.00122 -0.00173 -0.00172 -0.00133 -0.00183 -0.00026 -0.00036 -0.00018 -0.00079 -0.00089 -0.00071 0.00051 0.00024 0.00008 0.00003 -0.00028 -0.00003 0.00003 0.00005 0.00012 -0.00013 0.00003 -0.00005 -0.00004 0.00011 -0.00017 0.00016 -0.00060 0.00020 -0.00015 0.00061 0.00037 -0.00003 -0.00054 0.00007 -0.00001 0.00015 -0.00001 0.00012 -0.00011 -0.00020 -0.00001 0.00009 0.00012 -0.00011 0.00011 0.00296 0.00320 0.00371 0.00062 -0.00076 -0.00237 -0.00206 -0.00225 -0.00259 -0.00227 -0.00246 -0.00336 -0.00304 -0.00323 -0.00287 -0.00285 -0.00266 -0.00156 -0.00155 -0.00136 0.00072 0.00028 0.00042 -0.00022 -0.00028 0.00010 0.00004 0.00006 0.00004 -0.00006 0.00005 0.00002 -0.00002 -0.00031 -0.00054 0.00021 -0.00043 0.00035 -0.00014 0.00061 0.00075 -0.00031 -0.00069 0.00032 -0.00004 -0.00004 0.00001 0.00017 -0.00017 -0.00026 0.00004 0.00023 0.00004 -0.00022 0.00016 0.00108 0.00132 0.00197 0.00066 -0.00016 -0.00406 -0.00335 -0.00404 -0.00420 -0.00350 -0.00419 -0.00507 -0.00437 -0.00506 -0.00313 -0.00321 -0.00284 -0.00236 -0.00244 -0.00206 2.80018 2.45783 2.91601 2.09277 2.11089 2.08888 2.08736 2.08612 2.85141 2.11108 2.09242 2.09270 2.08169 2.07034 1.91864 1.87265 1.97110 1.90132 1.91838 1.87973 1.93087 1.93581 1.92190 1.89369 1.89508 1.88530 2.13105 2.12957 2.02256 1.93237 1.93135 1.92426 1.86368 1.90624 1.90473 2.08753 -2.13051 -0.06187 -3.13290 0.01017 3.03898 -1.14190 0.94403 0.99161 3.09392 -1.10334 -1.06417 1.03814 3.12407 2.12684 -2.09345 0.01541 -1.01614 1.04676 -3.12756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000039 0.006048 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.463916e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 3 3 4 4 5 5 5 2 4 3 6 7 8 9 10 5 11 12 13 14 1.4814 1.3005 1.5429 1.1076 1.1172 1.1053 1.1046 1.1039 1.5089 1.1172 1.1072 1.1074 1.1016 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 1 1 1 3 3 6 2 2 2 8 8 9 1 1 5 4 4 4 12 12 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 4 3 6 7 6 7 7 8 9 10 9 10 10 5 11 11 12 13 14 13 14 14 118.6396 109.9611 107.2833 112.96 108.9176 109.9229 107.6652 110.5876 110.9315 110.1562 108.4819 108.5823 108.0219 122.0997 122.0059 115.8943 110.7315 110.6561 110.2388 106.7783 109.2319 109.1239 -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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 4 4 4 2 2 1 1 1 6 6 6 7 7 7 1 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 2 2 2 4 4 3 3 3 3 3 3 3 3 3 5 5 5 5 5 3 6 7 5 11 8 9 10 8 9 10 8 9 10 12 13 14 12 13 119.5447 -122.1448 -3.6575 -179.5395 0.5917 174.353 -65.2338 54.3204 57.0557 177.4689 -62.9769 -60.6816 59.7316 179.2858 122.0381 -119.7619 1.0457 -58.0855 60.1145 -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 62.0495 AuxInfo=1/0/N:5,3,4,2,1/CRV:3.3,5.2/rA:14N2CCC3CHHHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 1.459944 0.000000 2.423001 1.514874 0.000000 1.286982 2.296741 3.592034 0.000000 2.420734 3.716402 4.843182 1.496288 0.000000 2.110926 1.096574 2.141353 2.609062 4.037036 0.000000 2.111936 1.096562 2.141090 2.599332 4.028869 1.779017 0.000000 3.380259 2.157819 1.094208 4.431665 5.783659 2.476729 2.476291 0.000000 2.685395 2.163225 1.095147 3.888618 4.980950 3.061137 2.494637 1.774674 0.000000 2.684989 2.163314 1.095180 3.895519 4.988038 2.494868 3.061017 1.774623 1.768619 0.000000 2.098870 2.492856 3.980712 1.104365 2.224303 2.520614 2.501900 4.612953 4.412493 4.423424 0.000000 3.121687 4.303096 5.480599 2.119140 1.093046 4.716222 4.357295 6.377974 5.495669 5.783243 2.550848 0.000000 3.123166 4.305234 5.489466 2.119033 1.092845 4.367621 4.705048 6.386083 5.785105 5.516322 2.550115 1.775927 0.000000 2.547198 3.994867 4.833946 2.146772 1.092728 4.450448 4.448570 5.868955 4.831042 4.833303 3.117507 1.786798 1.786752 0.000000 22.0547338 2.2204001 2.0970232 -0.84720 -0.69501 -0.64508 -0.54630 -0.49733 -0.43379 -0.41205 -0.37890 -0.37427 -0.33988 -0.31712 -0.30955 -0.30300 -0.24278 -0.19462 -0.03914 0.09870 0.10502 0.12123 0.13909 0.14903 0.16657 0.17350 0.18082 0.19144 0.19606 0.20821 0.21054 0.25654 0.26075 0.27243 0.28551 0.29345 0.30863 0.34140 0.36318 0.39629 0.43376 0.46225 0.50754 0.57622 0.62940 0.63631 0.67747 0.77715 0.87835 0.90366 0.93842 0.99583 1.07102 1.07334 1.07884 1.10514 1.11158 1.18608 1.22288 1.27751 1.43148 22.44903 22.54673 22.63519 22.65584 31.50892 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 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 -13.98319 -9.92972 -9.90790 -9.88443 -9.86803 -0.84720 -0.69501 -0.64508 -0.54630 -0.49733 -0.43379 -0.41205 -0.37890 -0.37427 -0.33988 -0.31712 -0.30955 -0.30300 -0.24278 -0.19462 -0.03914 0.09870 0.10502 0.12123 0.13909 0.14903 0.16657 0.17350 0.18082 0.19144 0.19606 0.20821 0.21054 0.25654 0.26075 0.27243 0.28551 0.29345 0.30863 0.34140 0.36318 0.39629 0.43376 0.46225 0.50754 0.57622 0.62940 0.63631 0.67747 0.77715 0.87835 0.90366 0.93842 0.99583 1.07102 1.07334 1.07884 1.10514 1.11158 1.18608 1.22288 1.27751 1.43148 22.44903 22.54673 22.63519 22.65584 31.50892 0.59300 -0.00007 0.00000 0.00000 0.00000 -0.10794 -0.00285 0.04115 -0.00878 -0.05334 -0.01174 -0.00012 -0.00466 -0.00011 0.02307 0.01158 0.00055 -0.00990 -0.00008 -0.05236 0.00000 0.00818 0.00313 -0.03389 -0.00123 0.04488 -0.00088 -0.00033 0.01323 -0.00053 0.02574 0.00029 0.00049 0.00026 0.00146 -0.02022 -0.00031 0.00026 0.01862 0.02184 -0.03576 -0.00011 0.02532 -0.01717 0.02181 0.05093 -0.00292 -0.00002 0.00526 -0.00391 0.01638 0.00400 0.00720 -0.02017 -0.00144 0.01099 0.00148 0.00947 0.00024 0.06619 -0.03482 0.03690 0.12110 -0.01853 -0.00426 0.00779 -0.00046 -1.76126 0.44326 0.00002 0.00004 0.00002 0.00001 -0.13835 -0.00368 0.05331 -0.01148 -0.06931 -0.01517 -0.00015 -0.00579 -0.00014 0.03025 0.01491 0.00071 -0.01270 -0.00010 -0.06796 0.00000 0.01084 0.00462 -0.04419 -0.00157 0.05738 -0.00172 -0.00042 0.01784 -0.00070 0.03288 0.00125 0.00058 0.00030 0.00167 -0.02476 -0.00041 0.00032 0.02237 0.02860 -0.04975 -0.00013 0.03369 -0.02383 0.03118 0.07011 -0.00283 -0.00003 0.01266 -0.00538 0.02743 0.00656 0.01276 -0.03411 -0.00250 0.01920 0.00259 0.01472 0.00043 0.10897 -0.05629 0.05849 0.20369 0.01217 0.00274 -0.00526 0.00037 1.92937 0.01421 -0.00022 -0.00004 -0.00013 -0.00003 0.39762 0.00958 -0.15955 0.03766 0.20899 0.04313 0.00040 0.01298 0.00030 -0.09448 -0.04117 -0.00188 0.03376 0.00031 0.19988 -0.00009 -0.03766 -0.03325 0.11967 0.00778 -0.11978 0.01667 0.00079 -0.06596 0.00194 -0.07000 -0.02950 -0.00004 0.00005 -0.00062 0.01721 0.00102 -0.00058 -0.00091 -0.08696 0.22362 0.00021 -0.09327 0.10493 -0.16083 -0.27451 -0.01921 0.00029 -0.20142 0.02746 -0.26563 -0.02273 -0.12022 0.33486 0.02447 -0.19220 -0.02584 -0.11523 -0.00455 -0.98322 0.48536 -0.47731 -2.06117 0.01408 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15988 0.83025 0.89786 0.74490 0.93641 1.13794 0.81974 -0.06301 0.28456 0.25758 1.17427 0.81424 0.73908 0.61082 0.84136 0.87946 0.94717 0.03663 0.14464 0.21641 1.17422 0.81431 0.72948 0.65749 0.88926 0.90520 0.93169 0.16121 0.17877 0.24119 1.17450 0.81423 0.78162 0.44773 0.90890 0.92784 0.72471 -0.03186 0.18557 0.21423 1.17418 0.81430 0.73075 0.68390 0.89443 0.93443 0.92211 0.15070 0.21596 0.19030 0.51869 0.26704 0.51880 0.26781 0.51573 0.28716 0.51343 0.26251 0.51340 0.26225 0.51790 0.29455 0.51106 0.26837 0.51116 0.26831 0.50967 0.24058 -0.6367 -1.8772 -0.0204 1.9824 -29.1299 -32.5098 -31.9935 -0.1569 0.0169 -0.0147 2.0812 -1.2987 -0.7824 -0.1569 0.0169 -0.0147 -7.7863 -0.3440 0.0420 -1.7534 -0.4505 0.0459 -1.2135 -0.0714 0.0178 -0.0010 -693.6628 -93.8743 -51.3957 -3.2332 0.0048 -1.6803 0.0142 0.1084 -0.0668 -129.9031 -119.5527 -23.3978 -0.0295 -0.0177 1.8007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:5,3,4,2,1/CRV:3.3,5.2/rA:14N2CCC3CHHHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 1.481411 0.000000 2.477003 1.542865 0.000000 1.300482 2.394289 3.458692 0.000000 2.460372 3.815373 4.741085 1.508876 0.000000 2.096708 1.107559 2.171438 3.103045 4.423279 0.000000 2.175748 1.117185 2.191627 2.543969 4.052565 1.796036 0.000000 3.437646 2.191246 1.105336 4.385675 5.751755 2.497248 2.540855 0.000000 2.787258 2.195022 1.104558 3.461292 4.642994 3.097732 2.539488 1.793289 0.000000 2.688758 2.184667 1.103896 3.849217 4.918762 2.528642 3.108358 1.793882 1.786925 0.000000 2.116450 2.626457 3.737460 1.117166 2.235412 3.392995 2.271495 4.496651 3.634911 4.389938 0.000000 3.195985 4.445283 5.163258 2.164598 1.107236 5.217331 4.568081 6.181863 4.827075 5.394188 2.586104 0.000000 3.183065 4.440457 5.572679 2.163773 1.107401 4.894560 4.548489 6.518939 5.566025 5.802137 2.597241 1.777700 0.000000 2.581994 4.059761 4.833342 2.154115 1.101592 4.548927 4.561526 5.894895 4.825062 4.758983 3.132036 1.800837 1.799765 0.000000 17.4882715 2.2176267 2.1474698 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= 68 68 68 68 68 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 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 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= 1176 NPrTT= 5803 LenC2= 1161 LenP2D= 4434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.41D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -212.100836909562 -212.142371519119 -0.041534609556 -212.221991896155 -0.079620377036 -212.034952738857 0.187039157298 -212.223195068706 -0.188242329849 -212.246167067923 -0.022971999217 -212.246215886684 -0.000048818761 -212.246218146938 -0.000002260254 -212.246345436305 -0.000127289367 -212.246345454676 -0.000000018371 -212.246345464151 -0.000000009475 -212.246345477442 -0.000000013291 -212.246345479481 -0.000000002038 -212.246345479487 -0.000000000006 -212.246345479488 -0.000000000001 -212.246345479 15 2.114694867080e+02 -8.364236906433e+02 2.410471264890e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676679. IVT= 33266 IEndB= 33266 NGot= 939524096 MDV= 936737800 LenX= 936737800 LenY= 936732735 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50479467e-01 -7.38561239e-01 -8.04237017e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002030340 0.004823249 0.000121701 0.019050489 0.004083939 0.000075355 0.008649370 0.001325642 0.000010675 -0.017501169 0.009207528 -0.000093662 0.002837957 -0.004471733 0.000009516 0.000036637 -0.007013147 0.005613257 -0.000041546 -0.007157785 -0.005580935 0.007974309 -0.003075134 -0.000047461 -0.000576334 0.003535542 -0.004516750 -0.000567672 0.003516373 0.004488844 -0.001928783 -0.006982854 -0.000118969 -0.008588100 -0.001252010 -0.005682198 -0.008748919 -0.001388691 0.005662080 0.001434099 0.004849080 0.000058546 0.019050489 0.005978352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -212.254424482804 -212.254453310204 -0.000028827399 -212.254453449329 -0.000000139125 -212.254453586656 -0.000000137327 -212.254453598712 -0.000000012056 -212.254453601492 -0.000000002780 -212.254453601555 -0.000000000063 -212.254453601558 -0.000000000004 -212.254453601558 0.000000000000 -212.254453602 9 2.111278717556e+02 -8.319352085430e+02 2.389925565885e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676679. IVT= 33266 IEndB= 33266 NGot= 939524096 MDV= 936737800 LenX= 936737800 LenY= 936732735 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= 2346 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 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 -13.987097 -9.935451 -9.917121 -9.889763 -9.881338 -0.833765 -0.690736 -0.642389 -0.553775 -0.490895 -0.429237 -0.404406 -0.377791 -0.364199 -0.336973 -0.332481 -0.319886 -0.295409 -0.246328 -0.190964 -0.034914 0.096292 0.103788 0.119882 0.123811 0.141776 0.163948 0.171095 0.173695 0.180949 0.187833 0.200953 0.205480 0.253788 0.264232 0.269038 0.274399 0.286361 0.313927 0.341351 0.343885 0.392178 0.423382 0.442008 0.473331 0.566747 0.615244 0.638713 0.666408 0.775145 0.865739 0.912261 0.923038 0.979800 1.041975 1.057882 1.075989 1.088379 1.099499 1.155378 1.204648 1.279599 1.396754 22.433609 22.527409 22.626164 22.631942 31.496861 22.047628 15.957243 15.958765 15.956052 15.957537 1.913969 1.438603 1.461277 1.474947 1.318607 1.195680 0.986147 1.068019 1.040237 1.084559 1.233316 1.157870 1.187767 1.409540 1.716173 1.690138 1.059020 1.073992 1.162916 1.076908 1.231411 0.881387 1.221918 0.991019 0.926457 1.027012 1.206622 1.239480 1.097220 1.291306 1.192386 1.276652 1.382747 0.977125 2.349240 1.215465 2.161078 1.564337 2.956668 2.195969 2.966133 2.444810 2.094691 2.131001 2.308132 2.911175 3.057416 2.890895 2.913327 2.583387 2.528604 2.506502 2.590874 2.574575 2.628421 2.685951 2.601707 3.632797 57.410269 57.410296 57.383818 57.380086 80.069569 2.111278717556D+02 PT379.800S 2017-07-10T14:32:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C H H H H H H H H H -0.006117 -0.404094 -0.682810 -0.147473 -0.711073 0.214269 0.213382 0.197107 0.224061 0.224355 0.187548 0.220569 0.220525 0.249754 0.00000 -0.83377 -0.69074 -0.64239 -0.55378 -0.49089 -0.42924 -0.40441 -0.37779 -0.36420 -0.33697 -0.33248 -0.31989 -0.29541 -0.24633 -0.19096 -0.03491 0.09629 0.10379 0.11988 0.12381 0.14178 0.16395 0.17110 0.17370 0.18095 0.18783 0.20095 0.20548 0.25379 0.26423 0.26904 0.27440 0.28636 0.31393 0.34135 0.34389 0.39218 0.42338 0.44201 0.47333 0.56675 0.61524 0.63871 0.66641 0.77515 0.86574 0.91226 0.92304 0.97980 1.04198 1.05788 1.07599 1.08838 1.09950 1.15538 1.20465 1.27960 1.39675 22.43361 22.52741 22.62616 22.63194 31.49686 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 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 -13.98710 -9.93545 -9.91712 -9.88976 -9.88134 -0.83377 -0.69074 -0.64239 -0.55378 -0.49089 -0.42924 -0.40441 -0.37779 -0.36420 -0.33697 -0.33248 -0.31989 -0.29541 -0.24633 -0.19096 -0.03491 0.09629 0.10379 0.11988 0.12381 0.14178 0.16395 0.17110 0.17370 0.18095 0.18783 0.20095 0.20548 0.25379 0.26423 0.26904 0.27440 0.28636 0.31393 0.34135 0.34389 0.39218 0.42338 0.44201 0.47333 0.56675 0.61524 0.63871 0.66641 0.77515 0.86574 0.91226 0.92304 0.97980 1.04198 1.05788 1.07599 1.08838 1.09950 1.15538 1.20465 1.27960 1.39675 22.43361 22.52741 22.62616 22.63194 31.49686 0.59302 -0.00006 0.00000 0.00000 0.00000 -0.10882 -0.00276 0.04286 -0.00197 0.05250 -0.01016 -0.00746 0.00390 0.00417 0.02026 0.01231 0.01262 0.00394 0.00100 -0.04930 -0.00011 -0.00783 0.01964 -0.02783 0.02617 -0.04034 0.00491 0.01862 -0.00187 0.00128 -0.00003 0.02522 -0.01065 0.00543 0.00676 -0.01166 -0.00112 0.01559 0.01656 -0.03657 0.01629 -0.02072 0.01370 -0.00663 0.01991 0.04560 0.01187 0.00147 -0.00359 0.00350 0.02699 0.00326 0.01368 -0.01709 -0.00180 -0.00534 -0.00982 -0.00651 0.01128 0.02011 -0.06299 0.03099 0.12675 -0.01869 -0.00304 0.00645 -0.00154 -1.76122 0.44327 0.00003 0.00004 0.00002 0.00003 -0.13949 -0.00358 0.05544 -0.00263 0.06818 -0.01309 -0.00952 0.00521 0.00556 0.02656 0.01592 0.01619 0.00512 0.00125 -0.06406 0.00001 -0.00997 0.02577 -0.03605 0.03429 -0.05159 0.00681 0.02408 -0.00235 0.00206 0.00101 0.03171 -0.01380 0.00636 0.00836 -0.01402 -0.00147 0.01941 0.01964 -0.05075 0.02086 -0.02778 0.01793 -0.00930 0.02823 0.06321 0.01583 0.00130 -0.00961 0.00602 0.04376 0.00555 0.02173 -0.02889 -0.00201 -0.00865 -0.01561 -0.00894 0.01970 0.03330 -0.10389 0.04929 0.21137 0.01218 0.00183 -0.00438 0.00097 1.92869 0.01403 -0.00026 -0.00007 -0.00012 -0.00030 0.40162 0.00971 -0.16521 0.01051 -0.20538 0.03670 0.02654 -0.01815 -0.01924 -0.08304 -0.04645 -0.04396 -0.01461 -0.00300 0.19015 -0.00381 0.01811 -0.08256 0.09351 -0.09431 0.11015 -0.02752 -0.05997 0.00629 -0.01671 -0.03412 -0.05417 0.03575 0.00609 -0.01061 0.00046 0.00379 -0.02802 0.00711 0.22657 -0.04951 0.08920 -0.04025 0.05197 -0.13897 -0.26107 -0.04517 0.01086 0.16399 -0.05397 -0.38503 -0.07342 -0.14751 0.27449 -0.01345 0.07308 0.12872 0.04281 -0.20127 -0.29703 0.94553 -0.40234 -2.08058 0.01587 0.00718 0.00144 0.00943 -0.50426 -0.01301 0.00081 0.00147 -0.00041 0.00004 0.26501 0.01276 -0.11270 -0.01837 -0.17949 0.09059 0.04826 -0.00479 -0.00743 -0.09350 -0.07576 -0.11052 -0.03826 -0.00951 0.27458 0.03607 0.18097 -0.18711 0.54031 -0.60158 1.05636 0.00459 -0.51538 -0.01762 0.08237 0.42751 -0.81613 0.26294 -0.47672 -0.31738 0.85137 0.11700 -0.54783 -1.35059 -0.15960 -0.47021 0.48663 -0.60386 -0.29852 0.07638 -0.34925 -0.34867 0.16762 -0.19434 -0.35036 1.40225 0.57448 0.03066 -0.87850 0.36165 -0.15311 -0.26452 -0.07535 0.33675 0.21512 -1.63907 0.55149 5.10656 -0.04683 -0.04856 0.04961 0.03012 0.72178 -0.00022 0.00060 -0.00029 0.00012 -0.00013 -0.04634 0.16193 0.03873 -0.21929 -0.04363 0.33546 0.03480 0.06051 0.05988 0.06788 -0.09395 -0.22382 -0.14092 -0.10845 -0.05130 0.12772 0.06903 -0.10103 0.15641 0.09887 0.09194 0.07930 -0.17145 0.10445 -0.05791 -0.02983 -0.05434 0.04157 0.02897 0.04832 -0.05528 -0.05021 0.05697 0.03948 0.16969 0.04583 -0.20683 0.24026 0.43066 -0.15720 0.46758 -0.31891 0.07208 -0.18600 -0.59376 0.07952 0.24095 0.11258 0.00004 0.15952 0.00354 0.03466 0.04039 -0.07895 -0.44207 0.01466 0.09059 0.03957 -0.02753 0.01948 0.00685 -0.00590 0.00414 -0.00157 0.00019 0.00012 0.00004 0.00001 -0.11899 -0.01706 0.05647 0.03895 -0.03664 -0.04422 0.04575 0.18608 0.06479 -0.08821 0.05526 -0.01521 0.00034 -0.27476 0.46872 0.31335 -0.09307 0.07509 -0.00776 0.00765 -0.22135 -0.05455 0.04893 0.04932 -0.01627 -0.10395 0.07681 0.02823 0.03824 -0.09119 -0.03293 -0.01039 -0.08633 0.08150 -0.12198 -0.21647 0.06907 0.07293 -0.23147 0.27461 0.03660 -0.58505 0.45473 -0.36199 0.16593 0.02409 -0.07496 0.06785 -0.15506 -0.03819 -0.07485 -0.01923 0.01754 0.07909 0.03719 0.00723 -0.04359 -0.06068 -0.01099 -0.00115 0.00311 0.00087 0.00488 -0.00125 0.00033 -0.00005 0.00007 0.00002 -0.10733 0.02623 0.04177 -0.07277 -0.02023 0.00063 0.15965 -0.08865 0.04804 0.03667 -0.19341 -0.04021 0.03198 0.34583 0.34547 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15987 0.83033 0.89350 0.74535 0.91711 1.02619 0.94328 -0.04040 0.29136 0.25715 1.17436 0.81427 0.73922 0.62518 0.81597 0.87806 0.93448 0.05032 0.14218 0.20827 1.17426 0.81440 0.72868 0.66876 0.88704 0.89939 0.91633 0.17381 0.17940 0.22030 1.17455 0.81427 0.78077 0.45018 0.88898 0.85258 0.79652 -0.00194 0.20363 0.19089 1.17422 0.81435 0.72923 0.69528 0.88311 0.91976 0.92632 0.14427 0.20414 0.21299 0.51320 0.26577 0.51322 0.31555 0.50990 0.28287 0.51053 0.27163 0.50858 0.25852 0.51178 0.30479 0.50554 0.27412 0.50527 0.27334 0.50630 0.24657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C H H H H H H H H H -0.023737 -0.382302 -0.662366 -0.150436 -0.703666 0.221022 0.171231 0.207230 0.217840 0.232899 0.183425 0.220334 0.221398 0.247128 0.00000 -1.17200708e-01 -4.73884775e-01 -4.24927745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2979 -1.2045 -1.0801 1.6450 -28.1028 -32.3726 -33.1062 -0.3404 1.0427 -0.5462 3.0911 -1.1787 -1.9124 -0.3404 1.0427 -0.5462 -6.4634 4.2443 -9.8929 -1.3725 0.7187 -1.2984 -0.5810 0.8513 -2.9585 -0.3556 -658.4495 -94.1729 -73.5422 5.6677 -2.0380 7.6726 6.3623 0.2333 0.6816 -126.4339 -122.6215 -26.8394 0.2708 -0.4863 0.8817 0 -212.2544536 2.585E-9 5.816E-5 2.2981491,-0.8763625,-1.4217866,-0.2530669,0.7751899,-0.406122 C01 [X(C4H9N1)] -0.1172007 -0.4738848 -0.4249277 @ 0.000004305 0.000138249 0.000052361 0.000128978 -0.000195282 0.000046995 0.000065140 0.000002689 -0.000067592 -0.000091936 -0.000130688 -0.000048869 -0.000055655 0.000016694 0.000029552 -0.000011448 0.000024516 -0.000003849 -0.000040640 0.000103257 -0.000027067 0.000037959 0.000030177 0.000013494 -0.000000052 -0.000018892 -0.000011213 -0.000040679 -0.000005703 0.000029432 -0.000010882 0.000030036 0.000013033 0.000021188 0.000024890 -0.000007726 0.000001170 -0.000006378 -0.000016564 -0.000007449 -0.000013563 -0.000001987 62.0495 AuxInfo=1/0/N:5,3,4,2,1/CRV:3.3,5.2/rA:14N2CCC3CHHHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000136926 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 62.0495 0 1 AuxInfo=1/0/N:5,3,4,2,1/CRV:3.3,5.2/rA:14N2CCC3CHHHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29601.inp" -scrdir="/scratch/" chk=000136926-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 000136926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 2 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 (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| 0.000144 0.000048 0.014968 0.005599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285650e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 169.5603452369 68 156 68 20 20 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 62.0495 AuxInfo=1/0/N:5,3,4,2,1/CRV:3.3,5.2/rA:14N2CCC3CHHHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 1.481411 0.000000 2.477003 1.542864 0.000000 1.300481 2.394288 3.458692 0.000000 2.460372 3.815373 4.741084 1.508876 0.000000 2.096708 1.107558 2.171437 3.103044 4.423279 0.000000 2.175748 1.117185 2.191626 2.543970 4.052564 1.796035 0.000000 3.437646 2.191246 1.105336 4.385674 5.751755 2.497248 2.540854 0.000000 2.787257 2.195022 1.104559 3.461291 4.642993 3.097731 2.539487 1.793289 0.000000 2.688758 2.184667 1.103896 3.849217 4.918761 2.528641 3.108357 1.793882 1.786925 0.000000 2.116450 2.626457 3.737460 1.117167 2.235412 3.392994 2.271495 4.496651 3.634911 4.389938 0.000000 3.195985 4.445283 5.163258 2.164599 1.107237 5.217331 4.568081 6.181863 4.827074 5.394188 2.586104 0.000000 3.183064 4.440457 5.572678 2.163773 1.107401 4.894560 4.548489 6.518939 5.566025 5.802137 2.597241 1.777700 0.000000 2.581994 4.059761 4.833342 2.154115 1.101592 4.548927 4.561526 5.894895 4.825061 4.758983 3.132035 1.800837 1.799764 0.000000 C4H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:5,3,4,2,1/CRV:3.3,5.2/rA:14N2CCC3CHHHHHHHHH/rB:s1;s2;s1;s4;s2;s2;s3;s3;s3;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 17.4882815 2.2176269 2.1474700 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= 1176 NPrTT= 5803 LenC2= 1161 LenP2D= 4434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.41D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -212.121469629202 -212.156949230305 -0.035479601103 -212.229796434123 -0.072847203818 -212.036314365073 0.193482069051 -212.230428560680 -0.194114195608 -212.254328737540 -0.023900176860 -212.254373472037 -0.000044734497 -212.254376807503 -0.000003335466 -212.254462085432 -0.000085277929 -212.254462122372 -0.000000036940 -212.254462142021 -0.000000019649 -212.254462150258 -0.000000008237 -212.254462155434 -0.000000005175 -212.254462155451 -0.000000000017 -212.254462155454 -0.000000000003 -212.254462155 15 2.111277955220e+02 -8.319350513178e+02 2.389924484035e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676795. IVT= 33382 IEndB= 33382 NGot= 939524096 MDV= 936737684 LenX= 936737684 LenY= 936732619 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= 2346 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= 939523884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3653885. 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= 2346 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= 2.13D-15 2.22D-09 XBig12= 8.35D+01 6.80D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.13D-15 2.22D-09 XBig12= 1.93D+01 1.34D+00. 42 vectors produced by pass 2 Test12= 2.13D-15 2.22D-09 XBig12= 1.91D-02 1.89D-02. 42 vectors produced by pass 3 Test12= 2.13D-15 2.22D-09 XBig12= 1.76D-06 2.14D-04. 14 vectors produced by pass 4 Test12= 2.13D-15 2.22D-09 XBig12= 9.45D-11 1.41D-06. 1 vectors produced by pass 5 Test12= 2.13D-15 2.22D-09 XBig12= 1.07D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 183 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.078 0.625 41.850 -5.054 2.587 43.342 107.148 -1.552 63.563 -18.026 7.524 74.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT136.600S 2017-07-10T14:33:09.000+02:00 -13.98711 -9.93546 -9.91712 -9.88977 -9.88134 -0.83377 -0.69074 -0.64239 -0.55378 -0.49090 -0.42924 -0.40441 -0.37780 -0.36420 -0.33698 -0.33248 -0.31989 -0.29541 -0.24633 -0.19097 -0.03492 0.09629 0.10378 0.11987 0.12381 0.14177 0.16394 0.17109 0.17368 0.18095 0.18783 0.20095 0.20548 0.25376 0.26422 0.26903 0.27439 0.28635 0.31391 0.34135 0.34386 0.39215 0.42339 0.44201 0.47333 0.56673 0.61524 0.63869 0.66640 0.77514 0.86574 0.91226 0.92303 0.97980 1.04197 1.05788 1.07599 1.08838 1.09949 1.15538 1.20464 1.27958 1.39675 22.43360 22.52741 22.62616 22.63194 31.49685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C H H H H H H H H H -0.023662 -0.382389 -0.662302 -0.150521 -0.703689 0.221034 0.171255 0.207217 0.217836 0.232882 0.183459 0.220344 0.221404 0.247132 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N C C C C -0.023662 0.009900 -0.004367 0.032938 -0.014810 0.00000 -1.09772318e-01 3.45768632e-01 5.35955352e-01 7.20780205e+01 6.25350867e-01 4.18495106e+01 -5.05366082e+00 2.58712850e+00 4.33423700e+01 -0.0005 0.0006 0.0008 1.9114 4.0701 16.0416 89.0775 172.2754 202.0409 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 88.8876 172.2740 202.0363 211.6105 313.7869 429.5839 510.6216 801.4013 834.3761 877.4041 949.3453 1053.6546 1069.8403 1094.5330 1114.7879 1161.9862 1252.9776 1327.5226 1362.5400 1385.0986 1386.9301 1453.9195 1460.8104 1462.5254 1467.6792 1488.3474 1662.3317 2887.6470 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