Gaussian 09 GINC-KIMIK2065 CBGUSER 000078763 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 66.0382 0 1 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/rA:14ONCCCHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s2;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30981.inp" -scrdir="/scratch/" chk=000078763.chk nprocshared=4 mem=3GB #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 000078763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 3 3 3 4 4 4 5 5 5 2 14 3 13 4 5 6 7 8 9 10 11 12 1.4494 0.9721 1.4623 1.0193 1.5261 1.5253 1.0978 1.0957 1.0959 1.0952 1.0957 1.0954 1.0958 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 3 2 2 2 4 4 5 3 3 3 7 7 8 3 3 3 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 14 3 13 13 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 99.4871 105.2434 100.8686 109.9685 110.2785 109.4452 109.6042 111.0542 108.7731 107.6344 110.5141 111.4459 111.7324 107.6751 107.3011 107.9832 111.0749 110.6732 111.5364 107.5852 107.979 107.8317 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 14 14 1 1 1 13 13 13 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 13 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 130.0828 -115.54 -70.0665 167.481 49.6558 -177.9419 59.6056 -58.2197 -178.3779 -58.6904 62.2179 -56.8762 62.8113 -176.2804 61.3984 -178.9141 -58.0058 -59.5204 -178.958 60.9907 178.4914 59.0538 -60.9975 59.5304 -59.9071 -179.9584 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 71 100 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= 1167 LenP2D= 4564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.69D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00423 0.00761 0.00900 0.03657 0.04709 0.04856 0.05553 0.05654 0.05692 0.05726 0.06082 0.13046 0.15771 0.15949 0.16000 0.16000 0.16033 0.16152 0.16573 0.17562 0.18326 0.23835 0.29315 0.30456 0.33517 0.34096 0.34133 0.34152 0.34163 0.34208 0.34642 0.35556 0.39799 0.44243 0.52209 RFO step: Lambda=-9.61143380D-07. 1 2 3 0.00227078 0.00000420 0.00000000 0.00000405 0.00000056 0.00000056 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 D21 D22 D23 D24 D25 D26 2.85266 1.87507 2.83536 1.96325 2.90652 2.91736 2.10484 2.08794 2.08902 2.08589 2.09202 2.08655 2.08772 1.78248 1.88288 1.78056 1.89502 1.91197 1.86263 1.92297 1.95919 1.89940 1.90757 1.92987 1.92320 1.92568 1.89756 1.88871 1.89803 1.95022 1.91961 1.92641 1.88048 1.89174 1.89386 2.09697 -2.19195 -1.24633 2.91185 0.84269 3.11993 0.99493 -1.07423 -3.11841 -1.02017 1.07596 -1.05248 1.04576 -3.14129 1.06135 -3.12359 -1.02746 -1.07301 3.12255 1.03341 3.11532 1.02769 -1.06145 1.00619 -1.08144 3.11261 0.00035 -0.00015 0.00002 0.00003 -0.00013 -0.00010 -0.00002 0.00006 0.00001 0.00002 0.00002 -0.00004 0.00005 0.00023 -0.00031 0.00021 -0.00006 -0.00006 0.00004 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00007 0.00010 -0.00004 -0.00004 -0.00008 0.00007 -0.00003 0.00010 -0.00002 -0.00007 -0.00006 0.00005 -0.00003 0.00006 0.00004 0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 0.00040 0.00000 0.00027 -0.00001 -0.00004 0.00003 -0.00017 -0.00008 -0.00006 -0.00002 -0.00009 -0.00001 -0.00006 -0.00027 -0.00006 -0.00033 -0.00023 -0.00020 0.00000 -0.00023 0.00009 0.00011 0.00023 0.00006 -0.00004 -0.00015 0.00008 -0.00001 0.00007 -0.00013 0.00016 -0.00016 0.00002 0.00010 0.00002 -0.00116 -0.00159 -0.00027 -0.00027 -0.00041 0.00024 0.00025 0.00011 -0.00050 -0.00038 -0.00042 -0.00058 -0.00046 -0.00050 -0.00016 -0.00005 -0.00008 -0.00060 -0.00065 -0.00068 -0.00040 -0.00046 -0.00048 -0.00075 -0.00081 -0.00083 0.00104 -0.00028 0.00033 0.00007 -0.00038 -0.00043 -0.00011 0.00017 0.00001 0.00005 0.00006 -0.00015 0.00015 0.00091 -0.00136 0.00128 -0.00028 -0.00041 -0.00012 -0.00027 0.00029 0.00036 0.00013 -0.00009 0.00041 0.00065 -0.00032 -0.00034 -0.00034 0.00058 -0.00033 0.00050 -0.00001 -0.00018 -0.00062 0.00177 0.00153 0.00093 0.00090 0.00095 0.00022 0.00019 0.00024 -0.00127 -0.00146 -0.00121 -0.00151 -0.00170 -0.00145 -0.00091 -0.00110 -0.00085 -0.00448 -0.00463 -0.00397 -0.00406 -0.00421 -0.00355 -0.00480 -0.00494 -0.00429 0.00143 -0.00028 0.00061 0.00005 -0.00042 -0.00041 -0.00028 0.00009 -0.00006 0.00003 -0.00003 -0.00016 0.00009 0.00064 -0.00142 0.00095 -0.00051 -0.00062 -0.00012 -0.00050 0.00038 0.00047 0.00036 -0.00003 0.00038 0.00049 -0.00024 -0.00035 -0.00028 0.00045 -0.00017 0.00034 0.00001 -0.00008 -0.00060 0.00061 -0.00006 0.00066 0.00063 0.00054 0.00047 0.00044 0.00035 -0.00177 -0.00185 -0.00163 -0.00209 -0.00217 -0.00195 -0.00107 -0.00115 -0.00093 -0.00508 -0.00528 -0.00465 -0.00447 -0.00466 -0.00403 -0.00556 -0.00575 -0.00512 2.85409 1.87478 2.83597 1.96331 2.90610 2.91695 2.10456 2.08803 2.08896 2.08593 2.09199 2.08639 2.08781 1.78313 1.88147 1.78151 1.89452 1.91135 1.86251 1.92247 1.95956 1.89988 1.90793 1.92984 1.92358 1.92617 1.89732 1.88836 1.89775 1.95067 1.91945 1.92675 1.88049 1.89166 1.89326 2.09757 -2.19201 -1.24568 2.91248 0.84323 3.12040 0.99537 -1.07388 -3.12018 -1.02202 1.07433 -1.05456 1.04360 3.13995 1.06029 -3.12474 -1.02839 -1.07809 3.11727 1.02876 3.11086 1.02303 -1.06548 1.00064 -1.08719 3.10749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000086 0.007493 0.002271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427615e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 3 4 4 4 5 5 5 2 14 3 13 4 5 6 7 8 9 10 11 12 1.5096 0.9922 1.5004 1.0389 1.5381 1.5438 1.1138 1.1049 1.1055 1.1038 1.1071 1.1042 1.1048 -DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 2 2 2 4 4 5 3 3 3 7 7 8 3 3 3 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 14 3 13 13 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 102.1288 107.8812 102.0184 108.5769 109.5478 106.7208 110.1781 112.2531 108.8278 109.2958 110.5733 110.1913 110.3331 108.7221 108.2151 108.7489 111.7393 109.9857 110.3752 107.7435 108.3884 108.5102 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 14 14 1 1 1 13 13 13 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 13 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 120.1473 -125.5892 -71.4097 166.8369 48.2824 178.7589 57.0055 -61.549 -178.6719 -58.4515 61.648 -60.3025 59.9179 180.0174 60.8111 -178.9685 -58.8689 -61.4787 178.9088 59.21 178.4949 58.8824 -60.8164 57.6506 -61.9619 -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|-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 66.0382 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/rA:14ONCCCHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s2;s1;/rC:;;;;;;;;;;;;;; 0.000000 1.449404 0.000000 2.313767 1.462281 0.000000 2.875351 2.452400 1.526138 0.000000 3.671420 2.439254 1.525329 2.515611 0.000000 2.458489 2.102534 1.097801 2.147701 2.132218 0.000000 3.840569 3.404392 2.168302 1.095664 2.743184 2.497028 0.000000 3.335894 2.718489 2.180132 1.095863 2.804359 3.072390 1.769323 0.000000 2.587890 2.749851 2.183196 1.095206 3.478550 2.493165 1.764564 1.772423 0.000000 3.938816 2.702967 2.174697 3.474837 1.095748 2.475126 3.750412 3.812714 4.328100 0.000000 4.466434 3.395902 2.169417 2.762397 1.095430 2.471447 2.535470 3.156942 3.757370 1.768026 0.000000 4.087552 2.721482 2.180528 2.791000 1.095842 3.061843 3.107319 2.634176 3.813827 1.772798 1.770882 0.000000 1.922712 1.019276 2.048215 3.343723 2.639334 2.385462 4.186824 3.665828 3.673852 2.467632 3.641013 3.022802 0.000000 0.972136 1.873581 2.937402 3.201581 4.223461 3.309935 4.255377 3.381736 2.829549 4.565745 5.073266 4.418995 2.448583 0.000000 7.7960146 3.7237782 2.7822071 -0.97710 -0.77763 -0.67182 -0.61755 -0.51740 -0.45596 -0.44570 -0.39573 -0.36855 -0.34490 -0.33290 -0.32418 -0.29668 -0.29362 -0.22937 -0.18528 0.04350 0.06965 0.10733 0.11998 0.12370 0.13063 0.16496 0.16951 0.18033 0.19479 0.20770 0.21020 0.23151 0.28109 0.29083 0.29867 0.33415 0.34940 0.38228 0.40780 0.46087 0.48261 0.49462 0.56996 0.64480 0.67047 0.72635 0.82460 0.84231 0.90932 0.92256 0.95828 0.97322 1.04207 1.05853 1.09535 1.11970 1.13613 1.25470 1.28547 1.43130 1.64791 22.50796 22.64017 22.65860 31.46016 41.46393 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|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 -18.77390 -14.02215 -9.92044 -9.88219 -9.87073 -0.97710 -0.77763 -0.67182 -0.61755 -0.51740 -0.45596 -0.44570 -0.39573 -0.36855 -0.34490 -0.33290 -0.32418 -0.29668 -0.29362 -0.22937 -0.18528 0.04350 0.06965 0.10733 0.11998 0.12370 0.13063 0.16496 0.16951 0.18033 0.19479 0.20770 0.21020 0.23151 0.28109 0.29083 0.29867 0.33415 0.34940 0.38228 0.40780 0.46087 0.48261 0.49462 0.56996 0.64480 0.67047 0.72635 0.82460 0.84231 0.90932 0.92256 0.95828 0.97322 1.04207 1.05853 1.09535 1.11970 1.13613 1.25470 1.28547 1.43130 1.64791 22.50796 22.64017 22.65860 31.46016 41.46393 0.58056 0.00000 0.00001 0.00001 0.00000 -0.11271 0.06112 0.03073 -0.00634 -0.00984 0.00997 0.00731 0.01173 0.05011 -0.00967 0.01220 0.00289 0.01699 0.00810 -0.00506 -0.01286 -0.05717 0.01467 0.00338 -0.00439 0.00354 -0.00502 0.00002 0.00390 0.00015 0.01175 0.00132 0.00620 0.00443 -0.00270 -0.00748 -0.00108 0.00245 -0.00445 -0.00530 0.00705 -0.01117 0.01791 -0.00814 0.00627 -0.00965 0.00409 -0.00736 0.01163 0.00603 0.02290 -0.06009 0.00041 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3.432242 2.721197 2.182064 1.105460 2.811257 3.093432 1.796361 0.000000 2.664739 2.748555 2.182631 1.103806 3.514514 2.501548 1.789305 1.795783 0.000000 4.024430 2.720638 2.207918 3.527500 1.107052 2.529211 3.829982 3.834350 4.367645 0.000000 4.592163 3.414559 2.183503 2.800826 1.104154 2.529230 2.610029 3.154568 3.810619 1.785990 0.000000 4.132009 2.680308 2.188945 2.822392 1.104776 3.102941 3.191356 2.623637 3.828436 1.793803 1.792825 0.000000 2.002804 1.038908 2.079361 3.380588 2.597721 2.447578 4.234020 3.666872 3.697905 2.425738 3.624181 2.934781 0.000000 0.992243 1.973004 3.019658 3.220372 4.307790 3.393505 4.277134 3.390745 2.772771 4.680454 5.159555 4.454323 2.619684 0.000000 7.5250861 3.5459738 2.6570528 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 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= 1167 LenP2D= 4542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.20D-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 -249.161905157197 -249.207607975111 -0.045702817914 -249.305291305428 -0.097683330317 -249.306213189063 -0.000921883634 -249.308978789693 -0.002765600630 -249.309003073756 -0.000024284063 -249.309005316432 -0.000002242676 -249.308997783455 0.000007532977 -249.308997794453 -0.000000010998 -249.308997813270 -0.000000018818 -249.308997815864 -0.000000002594 -249.308997816309 -0.000000000444 -249.308997816314 -0.000000000006 -249.308997816316 -0.000000000002 -249.308997816 14 2.484684478657e+02 -9.730774558952e+02 2.801604690032e+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= 402653184 MDV= 399866888 LenX= 399866888 LenY= 399861823 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. -2.20365349e-01 -1.58960792e-01 1.02907034e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 6 6 6 1 1 1 1 1 1 1 1 1 0.025226044 0.010330033 -0.012115586 -0.012842301 -0.009501472 0.011386586 -0.017157597 0.007080934 -0.000717687 0.000436637 0.005561863 -0.000428035 -0.002433095 -0.004338146 0.002417367 0.002427119 0.001845532 -0.011062174 -0.005273113 0.002013106 -0.003403654 -0.000688621 -0.001868926 0.006668982 0.005382456 0.001313906 -0.001700504 -0.000486536 -0.007658982 -0.002188395 -0.003462410 0.002828547 -0.003234117 -0.000181586 0.000238914 0.006209111 -0.007170332 -0.017516319 -0.001174994 0.016223333 0.009671010 0.009343100 0.025226044 0.008273870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -249.315264115559 -249.315298881775 -0.000034766216 -249.315297567882 0.000001313894 -249.315299817412 -0.000002249530 -249.315299881084 -0.000000063672 -249.315299896240 -0.000000015156 -249.315299896413 -0.000000000174 -249.315299896441 -0.000000000027 -249.315299896444 -0.000000000004 -249.315299896 9 2.480863938817e+02 -9.649887685212e+02 2.763875749914e+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= 402653184 MDV= 399866888 LenX= 399866888 LenY= 399861823 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 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 -18.775100 -14.026669 -9.928155 -9.889208 -9.877774 -0.944657 -0.772164 -0.668115 -0.617528 -0.512969 -0.445831 -0.434333 -0.392912 -0.363703 -0.343649 -0.332533 -0.323319 -0.298150 -0.296783 -0.225829 -0.188110 0.015924 0.063838 0.098301 0.110658 0.119064 0.122928 0.157110 0.159450 0.175887 0.187357 0.199333 0.202635 0.221623 0.276557 0.286686 0.295823 0.332547 0.345052 0.375377 0.391994 0.447127 0.467938 0.502341 0.561930 0.658391 0.666183 0.725575 0.807652 0.834264 0.897093 0.904453 0.949091 0.965323 1.033773 1.053497 1.084424 1.111792 1.130300 1.237659 1.266205 1.410079 1.611072 22.497706 22.628712 22.644277 31.449028 41.447471 29.119883 22.050156 15.960303 15.956881 15.956672 2.445322 1.921791 1.661243 1.360654 1.448435 1.550586 1.303767 1.047946 1.691354 1.162591 1.274971 1.336667 1.337240 1.210760 2.339327 1.906647 2.656192 1.284436 1.534469 1.271893 1.048730 1.084865 0.985260 1.587196 1.110062 1.092859 0.945847 1.064984 1.419767 1.407725 1.504193 1.486634 0.966707 1.612498 1.923897 2.049217 2.575968 2.267448 2.025747 2.336746 2.399396 2.185553 2.517098 2.541381 2.627417 2.705015 3.125302 3.080555 3.080718 2.849533 2.633714 2.575447 2.605947 2.596040 2.583673 2.839497 3.849087 4.502851 57.415474 57.389807 57.381366 80.071751 105.853076 2.480863938817D+02 PT148.500S 2017-06-11T09:50:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C H H H H H H H H H -0.445118 -0.277391 -0.032297 -0.698775 -0.707199 0.210730 0.203387 0.218339 0.241054 0.208761 0.220062 0.228550 0.269399 0.360496 0.00000 -0.94466 -0.77216 -0.66812 -0.61753 -0.51297 -0.44583 -0.43433 -0.39291 -0.36370 -0.34365 -0.33253 -0.32332 -0.29815 -0.29678 -0.22583 -0.18811 0.01592 0.06384 0.09830 0.11066 0.11906 0.12293 0.15711 0.15945 0.17589 0.18736 0.19933 0.20264 0.22162 0.27656 0.28669 0.29582 0.33255 0.34505 0.37538 0.39199 0.44713 0.46794 0.50234 0.56193 0.65839 0.66618 0.72557 0.80765 0.83426 0.89709 0.90445 0.94909 0.96532 1.03377 1.05350 1.08442 1.11179 1.13030 1.23766 1.26621 1.41008 1.61107 22.49771 22.62871 22.64428 31.44903 41.44747 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|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 -18.77510 -14.02667 -9.92816 -9.88921 -9.87777 -0.94466 -0.77216 -0.66812 -0.61753 -0.51297 -0.44583 -0.43433 -0.39291 -0.36370 -0.34365 -0.33253 -0.32332 -0.29815 -0.29678 -0.22583 -0.18811 0.01592 0.06384 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 1.13255 0.85927 0.96286 0.93763 0.98411 1.26989 1.11293 0.31182 0.48832 0.39776 1.15989 0.83037 0.88368 0.84666 0.76224 0.92137 1.18205 0.09303 0.14244 0.46022 1.17443 0.81419 0.74077 0.52169 0.80607 0.86173 0.90021 0.00821 0.05368 0.15333 1.17426 0.81433 0.72763 0.67336 0.92407 0.86855 0.91556 0.23742 0.13200 0.21366 1.17425 0.81435 0.72534 0.69119 0.87934 0.90201 0.92705 0.16951 0.18996 0.22385 0.51385 0.27426 0.50996 0.28728 0.50832 0.27540 0.50960 0.25804 0.51069 0.28084 0.50881 0.27202 0.50797 0.26331 0.50757 0.22041 0.48695 0.15363 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C H H H H H H H H H -0.457144 -0.281966 -0.034290 -0.680832 -0.696858 0.211885 0.202760 0.216281 0.232357 0.208464 0.219172 0.228721 0.272025 0.359424 0.00000 -3.50575483e-01 -4.53245752e-02 9.73316686e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8911 -0.1152 0.2474 0.9319 -31.4872 -30.1096 -33.3839 1.1530 3.4831 1.2290 0.1730 1.5507 -1.7237 1.1530 3.4831 1.2290 12.5088 -7.4844 -1.0666 4.9799 4.8584 8.7344 2.1368 0.9622 -1.3664 1.7896 -351.4614 -200.3580 -65.1625 7.2179 24.6356 -3.8024 -1.7408 -4.7272 0.4165 -94.8725 -69.6279 -46.9987 0.0571 0.3016 0.4478 0 -249.3152999 2.509E-9 1.219E-4 0.1286228,1.1528934,-1.2815162,0.8572599,2.5895924,0.9137052 C01 [X(C3H9N1O1)] -0.3505755 -0.0453246 0.0973317 @ 0.000200446 0.000345041 0.000124500 -0.000111628 -0.000263269 0.000090786 -0.000201924 0.000156010 -0.000079847 0.000161704 -0.000293885 -0.000041091 0.000217728 0.000077673 -0.000108516 0.000023499 -0.000060043 0.000019701 -0.000039515 0.000039871 -0.000027472 -0.000002942 0.000065269 0.000002481 -0.000008679 0.000068689 0.000034010 -0.000060803 -0.000025569 0.000008745 0.000014900 0.000018323 0.000078242 -0.000077043 -0.000037219 0.000042406 -0.000158913 -0.000054514 0.000045827 0.000043171 -0.000036377 -0.000189771 66.0382 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/rA:14ONCCCHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s2;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000078763 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 66.0382 0 1 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/rA:14ONCCCHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s2;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18445.inp" -scrdir="/scratch/" chk=000078763-Freq.chk nprocshared=8 mem=31GB #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 000078763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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| 0.000348 0.000126 0.019248 0.006671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.666323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 191.1995023816 68 156 68 21 21 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 66.0382 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/rA:14ONCCCHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s2;s1;/rC:;;;;;;;;;;;;;; 0.000000 1.509560 0.000000 2.433287 1.500409 0.000000 2.996702 2.482170 1.538066 0.000000 3.766352 2.442827 1.543800 2.558785 0.000000 2.582944 2.155174 1.113832 2.170719 2.181826 0.000000 3.972470 3.448266 2.186497 1.104887 2.819933 2.518452 0.000000 3.432242 2.721197 2.182064 1.105459 2.811257 3.093432 1.796361 0.000000 2.664739 2.748555 2.182631 1.103806 3.514514 2.501548 1.789305 1.795783 0.000000 4.024431 2.720638 2.207919 3.527500 1.107052 2.529211 3.829982 3.834351 4.367646 0.000000 4.592163 3.414559 2.183503 2.800826 1.104153 2.529230 2.610028 3.154568 3.810618 1.785990 0.000000 4.132009 2.680308 2.188945 2.822391 1.104776 3.102941 3.191355 2.623637 3.828435 1.793803 1.792825 0.000000 2.002804 1.038909 2.079361 3.380588 2.597721 2.447578 4.234020 3.666873 3.697906 2.425738 3.624181 2.934781 0.000000 0.992242 1.973003 3.019657 3.220372 4.307790 3.393504 4.277134 3.390744 2.772771 4.680454 5.159554 4.454322 2.619684 0.000000 C3H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,5,3,2,1/E:(1,2)/rA:14ONCCCHHHHHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s2;s1;/rC:;;;;;;;;;;;;;; 7.5250866 3.5459733 2.6570526 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= 1167 LenP2D= 4542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.20D-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 -249.176038045211 -249.216464276524 -0.040426231313 -249.307578774520 -0.091114497996 -249.311076145142 -0.003497370622 -249.315262482098 -0.004186336957 -249.315287725327 -0.000025243229 -249.315290511328 -0.000002786000 -249.315309099871 -0.000018588543 -249.315309081309 0.000000018562 -249.315309128144 -0.000000046835 -249.315309128061 0.000000000083 -249.315309129389 -0.000000001329 -249.315309129396 -0.000000000007 -249.315309129399 -0.000000000003 -249.315309129 14 2.480863627647e+02 -9.649887373371e+02 2.763875630614e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676931. IVT= 33518 IEndB= 33518 NGot= 4160749568 MDV= 4157963020 LenX= 4157963020 LenY= 4157957955 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= 4160749356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3656408. 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= 2.19D-15 2.22D-09 XBig12= 4.81D+01 2.25D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.19D-15 2.22D-09 XBig12= 5.43D+00 4.82D-01. 42 vectors produced by pass 2 Test12= 2.19D-15 2.22D-09 XBig12= 8.34D-03 1.51D-02. 42 vectors produced by pass 3 Test12= 2.19D-15 2.22D-09 XBig12= 7.11D-07 1.31D-04. 14 vectors produced by pass 4 Test12= 2.19D-15 2.22D-09 XBig12= 7.92D-11 2.78D-06. 1 vectors produced by pass 5 Test12= 2.19D-15 2.22D-09 XBig12= 4.15D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 183 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.905 2.573 45.654 1.221 0.438 38.907 79.573 4.903 66.065 0.201 -0.339 63.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT115.200S 2017-06-11T09:51:10.000+02:00 -18.77510 -14.02667 -9.92816 -9.88921 -9.87778 -0.94466 -0.77216 -0.66812 -0.61753 -0.51297 -0.44583 -0.43433 -0.39291 -0.36370 -0.34365 -0.33253 -0.32332 -0.29815 -0.29678 -0.22583 -0.18811 0.01593 0.06384 0.09830 0.11066 0.11906 0.12293 0.15711 0.15945 0.17589 0.18736 0.19933 0.20263 0.22162 0.27656 0.28669 0.29582 0.33255 0.34505 0.37537 0.39199 0.44713 0.46794 0.50234 0.56193 0.65839 0.66618 0.72558 0.80765 0.83425 0.89709 0.90445 0.94909 0.96532 1.03377 1.05350 1.08442 1.11179 1.13030 1.23766 1.26620 1.41008 1.61107 22.49770 22.62871 22.64428 31.44903 41.44747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C H H H H H H H H H -0.457144 -0.281954 -0.034331 -0.680868 -0.696828 0.211892 0.202770 0.216300 0.232365 0.208463 0.219169 0.228719 0.272025 0.359423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N C C C -0.097721 -0.009930 0.177561 -0.029433 -0.040477 0.00000 -3.48936386e-01 -3.90376732e-02 1.05538303e-01 5.29049558e+01 2.57321408e+00 4.56536106e+01 1.22142024e+00 4.38326315e-01 3.89068764e+01 -17.0683 -6.0341 -0.0011 -0.0010 -0.0008 10.3406 123.0519 192.2537 229.4154 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 122.9734 192.2093 229.4102 262.2838 329.2560 349.0284 455.2551 472.7985 751.6650 843.6636 920.1129 928.0096 950.4091 991.3442 1115.8237 1159.3975 1194.6687 1254.0885 1302.0154 1354.3991 1372.4542 1388.9620 1427.1457 1460.8878 1469.1996 1476.9129 1491.6820 2930.6925 2979.1998 2985.2312 3071.9708 3084.8424 3092.2739 3094.7805 3329.3966 3553.2943 2.9735 1.0572 1.1847 2.5230 1.4084 1.6739 2.1523 3.4718 2.7999 2.9054 1.7710 1.6468 1.3357 1.4984 1.5945 1.9610 1.8445 1.2904 1.3717 1.2918 1.2376 1.2181 1.1640 1.0618 1.0456 1.0655 1.0514 1.0832 1.0362 1.0354 1.0982 1.1001 1.0997 1.0996 1.0754 1.0682 0.0265 0.0230 0.0367 0.1023 0.0900 0.1201 0.2628 0.4573 0.9321 1.2184 0.8834 0.8356 0.7109 0.8676 1.1697 1.5531 1.5510 1.1957 1.3701 1.3962 1.3735 1.3846 1.3968 1.3351 1.3298 1.3693 1.3784 5.4816 5.4188 5.4365 6.1060 6.1680 6.1953 6.2049 7.0232 7.9459 0.0863 0.4569 4.2228 1.5330 89.3077 34.1130 29.8068 5.3371 21.7292 20.3281 26.2042 8.8405 3.3196 46.6794 14.2169 3.5367 16.2650 62.4876 0.6574 3.0947 29.2756 16.1052 4.6310 8.2349 1.8300 7.9257 17.2807 49.9978 33.6189 18.9072 36.7156 16.0145 29.0281 51.8005 7.7181 14.5946 8 7 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 0.17 0.15 -0.02 -0.14 -0.17 -0.04 -0.06 -0.07 0.13 -0.05 -0.06 -0.05 0.04 0.11 -0.19 -0.06 -0.09 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