Gaussian 09 GINC-KIMIK2153 CBGUSER 000007852 EM64L-G09RevD.01 16-Apr-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 50.0388 0 1 AuxInfo=1/0/N:4,2,3,1/rA:13NCCCHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27424.inp" -scrdir="/scratch/" chk=000007852.chk nprocshared=12 mem=21GB #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 000007852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 1 1 1 1 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 2 3 3 4 4 4 3 12 13 3 4 5 6 7 8 9 10 11 1.4581 1.0195 1.0195 1.5266 1.5208 1.0968 1.0968 1.0953 1.0952 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 12 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 13 13 4 5 6 5 6 6 2 7 8 7 8 8 9 10 11 10 11 11 109.6301 109.6201 105.8963 111.3497 110.1605 110.1417 108.8981 109.0188 107.1661 110.3087 109.1182 109.0237 110.4224 110.4338 107.4703 110.9914 111.0017 110.2665 108.3205 108.0795 108.0751 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 12 12 12 13 13 13 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 7 8 2 7 8 1 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 11 57.9695 179.4408 -63.455 -57.8711 63.6002 -179.2956 -179.1269 60.1794 -58.5439 -58.1992 -178.8928 62.3838 59.8057 -60.888 -179.6113 -60.2332 60.293 -179.9695 178.1025 -61.3713 58.3662 61.4887 -177.9851 -58.2476 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 67 100 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 13 13 13 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= 903 NPrTT= 4389 LenC2= 898 LenP2D= 3578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.09D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00490 0.00923 0.01502 0.03590 0.03878 0.04912 0.05462 0.05534 0.05649 0.08497 0.10374 0.12237 0.13216 0.15939 0.16000 0.16000 0.16034 0.16466 0.21736 0.23865 0.29925 0.30973 0.34038 0.34088 0.34216 0.34252 0.34275 0.34287 0.34925 0.38256 0.44423 0.44968 RFO step: Lambda=-1.07313651D-06. 1 2 3 0.00196792 0.00000529 0.00000000 0.00000559 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.79358 1.93793 1.93792 2.93461 2.91865 2.09696 2.09696 2.09374 2.09374 2.09131 2.09131 2.08864 1.98414 1.98409 1.94234 1.96695 1.90057 1.90060 1.91766 1.91768 1.85700 2.02134 1.88476 1.88470 1.90642 1.90639 1.85287 1.93717 1.93730 1.94721 1.87706 1.88113 1.88111 1.12278 -3.01710 -1.02045 -1.12347 1.01984 3.01649 3.14056 1.00871 -1.01088 -1.01011 3.14123 1.12164 1.00800 -1.12384 3.13975 -1.04295 1.04359 -3.14124 3.11738 -1.07927 1.01909 1.07996 -3.11669 -1.01833 0.00004 0.00010 0.00011 0.00021 0.00024 -0.00005 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 0.00001 0.00020 0.00021 -0.00019 0.00023 -0.00008 -0.00008 -0.00008 -0.00008 0.00007 0.00018 0.00002 0.00002 -0.00013 -0.00013 0.00003 0.00005 0.00003 0.00004 -0.00002 -0.00005 -0.00005 0.00005 0.00002 0.00008 -0.00005 -0.00008 -0.00002 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00127 -0.00065 -0.00064 0.00116 0.00029 -0.00008 -0.00009 0.00004 0.00003 0.00001 0.00001 -0.00004 0.00242 0.00240 0.00199 0.00058 -0.00004 -0.00009 -0.00017 -0.00014 -0.00019 0.00117 0.00031 0.00029 -0.00061 -0.00058 -0.00071 -0.00007 -0.00006 0.00074 -0.00007 -0.00028 -0.00030 0.00367 0.00392 0.00340 -0.00366 -0.00341 -0.00393 -0.00025 -0.00101 0.00051 -0.00011 -0.00087 0.00065 -0.00040 -0.00116 0.00036 -0.00007 -0.00023 -0.00016 -0.00029 -0.00046 -0.00038 0.00012 -0.00005 0.00002 0.00011 0.00042 0.00042 -0.00023 0.00027 -0.00007 -0.00007 -0.00010 -0.00009 -0.00005 -0.00005 0.00005 0.00099 0.00105 -0.00057 0.00006 -0.00027 -0.00028 -0.00008 -0.00010 0.00070 -0.00024 0.00066 0.00074 -0.00068 -0.00066 0.00025 0.00047 0.00037 -0.00076 0.00018 -0.00013 -0.00011 0.00070 0.00015 0.00115 -0.00035 -0.00090 0.00010 0.00080 0.00064 0.00108 0.00055 0.00039 0.00083 0.00108 0.00093 0.00137 -0.00052 0.00026 -0.00015 -0.00016 0.00062 0.00021 -0.00090 -0.00013 -0.00054 -0.00117 -0.00023 -0.00022 0.00093 0.00056 -0.00015 -0.00016 -0.00006 -0.00006 -0.00004 -0.00004 0.00001 0.00342 0.00346 0.00142 0.00064 -0.00031 -0.00037 -0.00025 -0.00024 0.00052 0.00093 0.00096 0.00103 -0.00130 -0.00124 -0.00046 0.00040 0.00031 -0.00002 0.00011 -0.00041 -0.00042 0.00437 0.00408 0.00455 -0.00401 -0.00431 -0.00384 0.00055 -0.00036 0.00159 0.00044 -0.00047 0.00148 0.00068 -0.00023 0.00173 -0.00058 0.00002 -0.00031 -0.00044 0.00016 -0.00017 -0.00078 -0.00018 -0.00052 2.79241 1.93770 1.93770 2.93555 2.91921 2.09681 2.09680 2.09368 2.09368 2.09127 2.09127 2.08865 1.98756 1.98755 1.94377 1.96759 1.90026 1.90024 1.91741 1.91744 1.85751 2.02227 1.88573 1.88573 1.90512 1.90515 1.85241 1.93757 1.93760 1.94719 1.87717 1.88072 1.88070 1.12715 -3.01302 -1.01590 -1.12748 1.01553 3.01266 3.14111 1.00835 -1.00929 -1.00967 3.14075 1.12312 1.00869 -1.12407 3.14148 -1.04354 1.04361 -3.14156 3.11693 -1.07911 1.01891 1.07917 -3.11687 -1.01885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000089 0.008528 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.771790e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 2 2 3 3 4 4 4 3 12 13 3 4 5 6 7 8 9 10 11 1.4783 1.0255 1.0255 1.5529 1.5445 1.1097 1.1097 1.108 1.108 1.1067 1.1067 1.1053 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 12 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 13 13 4 5 6 5 6 6 2 7 8 7 8 8 9 10 11 10 11 11 113.6831 113.6798 111.2881 112.6981 108.8948 108.8966 109.8738 109.8749 106.3981 115.8144 107.9889 107.9855 109.2299 109.2284 106.1616 110.9918 110.9988 111.567 107.5477 107.7808 107.7798 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 12 12 12 13 13 13 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 7 8 2 7 8 1 7 8 1 7 8 1 7 8 9 10 11 9 10 11 9 10 64.3305 -172.8671 -58.4672 -64.37 58.4325 172.8323 179.941 57.7951 -57.9189 -57.8751 179.979 64.265 57.7543 -64.3915 179.8944 -59.7568 59.7933 -179.98 178.6125 -61.8374 58.3893 61.877 -178.5729 -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 = 0.0001|-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 = 0.0|-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 50.0388 AuxInfo=1/0/N:4,2,3,1/rA:13NCCCHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;s1;/rC:;;;;;;;;;;;;; 0.000000 2.449861 0.000000 1.458093 1.526634 0.000000 3.799873 1.520822 2.516746 0.000000 2.694032 1.096849 2.165159 2.143953 0.000000 2.706240 1.096755 2.164852 2.145433 1.765234 0.000000 2.090866 2.167281 1.095262 2.770870 3.075169 2.512639 0.000000 2.089620 2.167369 1.095188 2.758098 2.522740 3.075010 1.766141 0.000000 4.126772 2.168892 2.778153 1.094710 3.063727 2.502535 2.582280 3.115015 0.000000 4.118274 2.169001 2.778771 1.094685 2.500139 3.064800 3.135853 2.569066 1.774850 0.000000 4.602446 2.159641 3.467914 1.094521 2.469691 2.470731 3.771836 3.762909 1.772018 1.771948 0.000000 1.019454 2.635245 2.040603 4.044728 2.442179 2.988088 2.939847 2.400098 4.602109 4.265243 4.722177 0.000000 1.019480 2.634353 2.040503 4.052753 2.967499 2.454812 2.402336 2.938861 4.287881 4.601562 4.728429 1.627253 0.000000 23.8796160 3.8511026 3.6031016 -0.69449 -0.59034 -0.52873 -0.44966 -0.39801 -0.39005 -0.36073 -0.32044 -0.31971 -0.30196 -0.28539 -0.16957 0.06677 0.09671 0.12734 0.13195 0.13856 0.15574 0.17747 0.18988 0.19120 0.21995 0.23587 0.23797 0.27674 0.28101 0.31213 0.31874 0.33595 0.34145 0.39356 0.44840 0.48048 0.52210 0.62723 0.64620 0.80124 0.88191 0.95333 0.95801 0.96749 1.01498 1.05517 1.09330 1.11696 1.14100 1.19463 1.30954 1.43902 22.49881 22.61634 22.66956 31.48021 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 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 -13.96245 -9.90661 -9.88397 -9.87623 -0.80796 -0.69449 -0.59034 -0.52873 -0.44966 -0.39801 -0.39005 -0.36073 -0.32044 -0.31971 -0.30196 -0.28539 -0.16957 0.06677 0.09671 0.12734 0.13195 0.13856 0.15574 0.17747 0.18988 0.19120 0.21995 0.23587 0.23797 0.27674 0.28101 0.31213 0.31874 0.33595 0.34145 0.39356 0.44840 0.48048 0.52210 0.62723 0.64620 0.80124 0.88191 0.95333 0.95801 0.96749 1.01498 1.05517 1.09330 1.11696 1.14100 1.19463 1.30954 1.43902 22.49881 22.61634 22.66956 31.48021 0.59305 0.00000 0.00001 0.00000 -0.11134 0.04522 0.04177 -0.00434 -0.00009 -0.00585 -0.00031 -0.00789 -0.01980 -0.01666 0.00226 -0.00008 -0.04007 -0.06114 0.01257 0.01101 0.00086 0.03547 0.01302 -0.00035 -0.02507 0.00459 0.01090 0.00725 -0.01637 0.00047 -0.00738 0.00344 -0.00017 0.02277 0.00079 -0.01504 0.00214 -0.00100 -0.01670 0.00028 -0.01689 0.01475 0.02847 -0.00227 -0.02078 0.09587 -0.05908 -0.00021 0.00771 0.00076 -0.00070 0.01492 -0.05784 -0.08816 -0.01050 -0.00467 -0.00014 -1.76121 0.44323 0.00006 0.00005 0.00002 -0.14272 0.05818 0.05391 -0.00560 -0.00012 -0.00776 -0.00041 -0.01030 -0.02600 -0.02188 0.00287 -0.00012 -0.05270 -0.07843 0.01596 0.01507 0.00105 0.04470 0.01746 -0.00048 -0.03339 0.00612 0.01485 0.00910 -0.02066 0.00062 -0.01045 0.00493 -0.00024 0.02874 0.00106 -0.02278 0.00288 -0.00188 -0.02482 0.00034 -0.02239 0.02517 0.04545 -0.00339 -0.03134 0.14685 -0.09262 -0.00035 0.01250 0.00128 -0.00120 0.02459 -0.09743 -0.15351 0.00655 0.00308 0.00000 1.92560 0.01380 -0.00027 -0.00047 -0.00023 0.40543 -0.16728 -0.15670 0.01627 0.00038 0.02625 0.00132 0.03455 0.08219 0.06920 -0.00889 0.00050 0.17073 0.17526 -0.03556 -0.06316 -0.00088 -0.07255 -0.05586 0.00175 0.10830 -0.01999 -0.05887 -0.01586 0.03833 -0.00167 0.05516 -0.02905 0.00136 -0.05059 -0.00364 0.15731 -0.00601 0.01162 0.14916 -0.00003 0.06833 -0.22014 -0.37929 0.02272 0.23466 -1.01168 0.71374 0.00348 -0.10496 -0.01233 0.01163 -0.21685 0.94376 1.66857 0.02603 -0.00145 0.00829 -0.47958 -0.01131 0.00260 0.00071 0.00062 0.32220 -0.15033 -0.16464 0.01971 0.00049 0.00371 0.00079 0.00423 0.08940 0.07493 0.00790 -0.00016 0.13027 1.43341 -0.19318 -0.05145 -0.03299 -1.10375 -0.22630 0.00302 0.32953 -0.05863 -0.01862 -0.22995 0.50831 -0.01183 -0.09890 0.07410 -0.00310 -0.76289 -0.01435 -0.66796 -0.24333 0.11331 -0.17494 -0.00057 -0.03653 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 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 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 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 H 1S|2S|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 1.15939 0.83102 0.84853 0.74965 1.07571 1.04369 0.94593 0.39330 0.31612 0.12675 1.17429 0.81425 0.73106 0.57376 0.86937 0.88432 0.91824 0.07488 0.15601 0.17462 1.17430 0.81431 0.73442 0.59236 0.80457 0.88712 0.95487 0.06713 0.09877 0.28074 1.17421 0.81437 0.72628 0.66640 0.88771 0.91359 0.92353 0.14415 0.20403 0.22461 0.51866 0.28551 0.51870 0.28481 0.52009 0.26867 0.52012 0.26925 0.51498 0.27393 0.51499 0.27386 0.51554 0.26852 0.51176 0.24029 0.51177 0.24019 -1.3095 -1.2602 -0.0014 1.8174 -33.0459 -26.2148 -25.0460 -3.3358 0.0013 0.0100 -4.9436 1.8875 3.0562 -3.3358 0.0013 0.0100 -10.1398 0.3522 -0.0062 3.1304 -9.1731 0.0414 4.3763 -0.0574 0.0093 0.0125 -438.5287 -81.5695 -48.8416 -11.4001 0.0334 2.4844 0.0040 -0.0795 0.0109 -73.4053 -67.4976 -18.4228 0.0421 -0.0147 -2.0109 0 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:4,2,3,1/rA:13NCCCHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;s1;/rC:;;;;;;;;;;;;; 0.000000 2.568331 0.000000 1.478300 1.552931 0.000000 3.923319 1.544482 2.578380 0.000000 2.814336 1.109663 2.181518 2.186784 0.000000 2.813479 1.109665 2.181543 2.186799 1.777063 0.000000 2.103479 2.184618 1.107960 2.802701 3.094974 2.536328 0.000000 2.103433 2.184596 1.107959 2.803649 2.535414 3.094976 1.771591 0.000000 4.232032 2.198810 2.842779 1.106675 3.112289 2.552266 2.614907 3.163523 0.000000 4.232931 2.198899 2.843173 1.106673 2.552095 3.112355 3.162520 2.616366 1.785488 0.000000 4.760861 2.204998 3.543552 1.105262 2.537847 2.537595 3.820215 3.821058 1.787005 1.786991 0.000000 1.025510 2.878468 2.110673 4.292205 2.712637 3.218685 2.990001 2.437347 4.816109 4.492384 5.025942 0.000000 1.025504 2.878703 2.110630 4.291752 3.220465 2.712019 2.437143 2.989911 4.490619 4.816500 5.025552 1.693210 0.000000 24.3180442 3.5805940 3.3809618 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= 58 58 58 58 58 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 903 NPrTT= 4389 LenC2= 898 LenP2D= 3554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.49D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -174.056422004212 -174.100707284113 -0.044285279901 -174.209011849548 -0.108304565435 -174.209316708494 -0.000304858946 -174.210476886045 -0.001160177551 -174.210478968151 -0.000002082106 -174.210479774647 -0.000000806496 -174.210498456504 -0.000018681857 -174.210498485016 -0.000000028513 -174.210498484221 0.000000000795 -174.210498487859 -0.000000003638 -174.210498487888 -0.000000000029 -174.210498487893 -0.000000000005 -174.210498488 13 1.735489230622e+02 -6.688468379620e+02 1.889903398253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2372284. IVT= 29712 IEndB= 29712 NGot= 2818572288 MDV= 2817077961 LenX= 2817077961 LenY= 2817074156 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.15196408e-01 -4.95813498e-01 -5.32745043e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 7 6 6 6 1 1 1 1 1 1 1 1 1 0.017546817 -0.000000974 0.000135123 -0.011316029 0.008233491 -0.000133155 -0.002226093 -0.006479922 -0.000109828 -0.007752833 -0.003436971 0.000194008 0.003384268 -0.004769679 -0.005897233 0.003219152 -0.004796946 0.005973723 -0.000773423 0.004860494 0.005175426 -0.000934900 0.004951473 -0.005188020 -0.001804630 0.004800536 0.005289722 -0.001681380 0.004718258 -0.005373581 -0.007760211 -0.002677362 0.000003402 0.004964237 -0.002621090 -0.011007202 0.005135025 -0.002781308 0.010937615 0.017546817 0.005874939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -174.215588749418 -174.215672928764 -0.000084179346 -174.215669272001 0.000003656762 -174.215679661785 -0.000010389784 -174.215767865762 -0.000088203976 -174.215767884713 -0.000000018951 -174.215767909233 -0.000000024520 -174.215767912104 -0.000000002871 -174.215767912296 -0.000000000193 -174.215767912302 -0.000000000006 -174.215767912303 0.000000000000 -174.215767912 11 1.732493109181e+02 -6.632806859150e+02 1.864434936866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2372284. IVT= 29712 IEndB= 29712 NGot= 2818572288 MDV= 2817077961 LenX= 2817077961 LenY= 2817074156 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= 1711 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 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 -13.964207 -9.911139 -9.886193 -9.880794 -0.789614 -0.685330 -0.588253 -0.522056 -0.444049 -0.393668 -0.386780 -0.353446 -0.318921 -0.318561 -0.295342 -0.279259 -0.166759 0.066215 0.099696 0.126773 0.134325 0.134409 0.156855 0.177805 0.181289 0.181971 0.219847 0.221413 0.234885 0.279459 0.280220 0.307368 0.318294 0.335952 0.348027 0.398401 0.434561 0.457098 0.514192 0.631443 0.648896 0.780313 0.878478 0.947475 0.961270 0.964553 1.002208 1.045513 1.084544 1.105799 1.118697 1.186359 1.264442 1.430212 22.495274 22.609796 22.655396 31.469746 22.050172 15.960456 15.958738 15.958049 1.765135 1.415123 1.476567 1.293940 1.095805 1.220516 1.002112 1.115380 1.096882 1.330126 1.160582 1.050360 1.674715 1.122783 0.997410 1.018072 1.161722 1.176558 1.008494 1.026664 1.000057 1.215039 1.245436 1.336450 1.607356 1.398740 1.227939 1.417154 1.320866 1.357737 1.109656 1.579242 2.613659 2.519951 2.302405 2.125734 1.890543 2.241245 3.109427 3.279478 3.140844 2.651516 3.063159 2.543665 2.571384 2.614263 2.553099 2.555962 2.993353 2.986514 57.413611 57.396060 57.374433 80.073606 1.732493109181D+02 PT161.900S 2017-04-16T02:35:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C H H H H H H H H H -0.490089 -0.370788 -0.408606 -0.678891 0.195832 0.196490 0.211241 0.210630 0.211098 0.211152 0.215937 0.247950 0.248044 0.00000 -0.68533 -0.58825 -0.52206 -0.44405 -0.39367 -0.38678 -0.35345 -0.31892 -0.31856 -0.29534 -0.27926 -0.16676 0.06621 0.09970 0.12677 0.13432 0.13441 0.15685 0.17780 0.18129 0.18197 0.21985 0.22141 0.23488 0.27946 0.28022 0.30737 0.31829 0.33595 0.34803 0.39840 0.43456 0.45710 0.51419 0.63144 0.64890 0.78031 0.87848 0.94747 0.96127 0.96455 1.00221 1.04551 1.08454 1.10580 1.11870 1.18636 1.26444 1.43021 22.49527 22.60980 22.65540 31.46975 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 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 -13.96421 -9.91114 -9.88619 -9.88079 -0.78961 -0.68533 -0.58825 -0.52206 -0.44405 -0.39367 -0.38678 -0.35345 -0.31892 -0.31856 -0.29534 -0.27926 -0.16676 0.06621 0.09970 0.12677 0.13432 0.13441 0.15685 0.17780 0.18129 0.18197 0.21985 0.22141 0.23488 0.27946 0.28022 0.30737 0.31829 0.33595 0.34803 0.39840 0.43456 0.45710 0.51419 0.63144 0.64890 0.78031 0.87848 0.94747 0.96127 0.96455 1.00221 1.04551 1.08454 1.10580 1.11870 1.18636 1.26444 1.43021 22.49527 22.60980 22.65540 31.46975 0.59309 0.00000 0.00001 0.00000 -0.11420 0.04311 0.03997 -0.00867 0.00000 -0.00559 0.00002 -0.00411 0.00084 -0.02169 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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 H 1S|2S|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 1.15932 0.83120 0.83666 0.74115 1.03113 1.09842 0.94311 0.36259 0.40265 0.14310 1.17435 0.81428 0.72936 0.59023 0.85309 0.87787 0.91178 0.05904 0.15532 0.18085 1.17437 0.81435 0.73254 0.60248 0.79074 0.87616 0.94657 0.06033 0.11650 0.25766 1.17426 0.81441 0.72519 0.68000 0.87865 0.90524 0.91656 0.14844 0.20386 0.22536 0.51340 0.29639 0.51340 0.29641 0.51527 0.28245 0.51527 0.28240 0.51026 0.28104 0.51026 0.28102 0.51082 0.27349 0.50378 0.23569 0.50379 0.23568 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C H H H H H H H H H -0.549329 -0.346175 -0.371703 -0.671978 0.190208 0.190189 0.202285 0.202330 0.208700 0.208718 0.215696 0.260528 0.260530 0.00000 -3.31889863e-01 -4.69831330e-01 2.01271639e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8436 -1.1942 0.0005 1.4621 -30.8681 -26.8290 -24.9881 -3.6794 0.0013 0.0001 -3.3063 0.7328 2.5736 -3.6794 0.0013 0.0001 -3.5640 1.6403 0.0497 2.9805 -10.1721 0.0180 5.7294 0.1305 0.0162 0.0013 -445.9377 -81.7680 -49.4817 -14.6931 -0.0360 3.8370 0.0000 -0.0330 -0.0038 -79.0116 -69.9199 -18.5156 0.0015 -0.0165 -2.1872 0 -174.2157679 3.251E-9 1.22E-4 -2.4581803,0.5447824,1.9133979,-2.7355122,0.0009477,0.000094 C01 [X(C3H9N1)] -0.3318899 -0.4698313 0.0002013 @ -0.000341701 0.000083304 0.000001746 -0.000038306 -0.000129675 -0.000003813 0.000526505 0.000084928 -0.000010647 -0.000127803 0.000072578 0.000002103 -0.000017720 0.000078028 0.000010087 -0.000019366 0.000089476 -0.000004734 -0.000099233 -0.000042514 -0.000046002 -0.000108052 -0.000033883 0.000051010 -0.000045687 -0.000027106 -0.000017854 -0.000037978 -0.000026762 0.000017731 -0.000038654 0.000038543 -0.000001215 0.000172487 -0.000089841 -0.000026897 0.000175506 -0.000097076 0.000028484 50.0388 AuxInfo=1/0/N:4,2,3,1/rA:13NCCCHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;s1;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000007852 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 50.0388 0 1 AuxInfo=1/0/N:4,2,3,1/rA:13NCCCHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;s1;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18531.inp" -scrdir="/scratch/" chk=000007852-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 000007852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000489 0.000113 0.010052 0.002889 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.404345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 129.3721120585 58 132 58 17 17 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:4,2,3,1/rA:13NCCCHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;s1;/rC:;;;;;;;;;;;;; 0.000000 2.568331 0.000000 1.478301 1.552931 0.000000 3.923319 1.544482 2.578379 0.000000 2.814337 1.109663 2.181518 2.186784 0.000000 2.813480 1.109665 2.181542 2.186799 1.777063 0.000000 2.103479 2.184618 1.107960 2.802700 3.094974 2.536328 0.000000 2.103433 2.184597 1.107959 2.803649 2.535415 3.094976 1.771590 0.000000 4.232032 2.198811 2.842778 1.106674 3.112289 2.552265 2.614907 3.163523 0.000000 4.232930 2.198899 2.843172 1.106673 2.552095 3.112355 3.162519 2.616366 1.785487 0.000000 4.760861 2.204998 3.543551 1.105262 2.537847 2.537595 3.820214 3.821058 1.787004 1.786991 0.000000 1.025510 2.878467 2.110673 4.292204 2.712637 3.218685 2.990001 2.437347 4.816109 4.492384 5.025942 0.000000 1.025505 2.878703 2.110631 4.291752 3.220465 2.712020 2.437143 2.989912 4.490620 4.816500 5.025552 1.693211 0.000000 C3H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 50.0388 AuxInfo=1/0/N:4,2,3,1/rA:13NCCCHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s4;s4;s4;s1;s1;/rC:;;;;;;;;;;;;; 24.3180402 3.5805944 3.3809621 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= 903 NPrTT= 4389 LenC2= 898 LenP2D= 3554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.49D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -174.071631789465 -174.112411737983 -0.040779948518 -174.214373057066 -0.101961319083 -174.214508346266 -0.000135289200 -174.215703610677 -0.001195264411 -174.215705697523 -0.000002086846 -174.215706608938 -0.000000911415 -174.215748449422 -0.000041840484 -174.215748473931 -0.000000024509 -174.215748473935 -0.000000000004 -174.215748474779 -0.000000000844 -174.215748474796 -0.000000000016 -174.215748474793 0.000000000002 -174.215748474795 -0.000000000001 -174.215748475 14 1.732493619123e+02 -6.632807404902e+02 1.864435180446e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2372152. IVT= 29580 IEndB= 29580 NGot= 4160749568 MDV= 4159255373 LenX= 4159255373 LenY= 4159251568 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= 1711 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2346746. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.66D-15 2.38D-09 XBig12= 3.42D+01 1.84D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.66D-15 2.38D-09 XBig12= 1.17D+00 3.73D-01. 39 vectors produced by pass 2 Test12= 1.66D-15 2.38D-09 XBig12= 2.91D-03 1.13D-02. 37 vectors produced by pass 3 Test12= 1.66D-15 2.38D-09 XBig12= 1.69D-07 1.11D-04. 10 vectors produced by pass 4 Test12= 1.66D-15 2.38D-09 XBig12= 1.12D-11 6.51D-07. 1 vectors produced by pass 5 Test12= 1.66D-15 2.38D-09 XBig12= 2.62D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 165 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 40.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.938 1.521 37.045 -0.001 0.002 38.037 61.440 2.434 55.329 -0.003 0.004 60.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT87.200S 2017-04-16T02:35:50.000+02:00 -13.96421 -9.91114 -9.88619 -9.88079 -0.78961 -0.68533 -0.58825 -0.52206 -0.44405 -0.39367 -0.38678 -0.35344 -0.31892 -0.31856 -0.29534 -0.27926 -0.16676 0.06622 0.09970 0.12677 0.13432 0.13441 0.15686 0.17781 0.18129 0.18197 0.21984 0.22141 0.23488 0.27946 0.28022 0.30736 0.31830 0.33596 0.34803 0.39840 0.43455 0.45710 0.51419 0.63144 0.64889 0.78032 0.87848 0.94747 0.96128 0.96455 1.00221 1.04551 1.08454 1.10580 1.11870 1.18636 1.26444 1.43021 22.49528 22.60980 22.65540 31.46974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C H H H H H H H H H -0.549332 -0.346135 -0.371645 -0.672004 0.190192 0.190172 0.202263 0.202308 0.208702 0.208720 0.215700 0.260528 0.260530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 N C C C -0.028274 0.034229 0.032926 -0.038882 0.00000 -3.09969288e-01 4.84577353e-01 -3.15598418e-04 4.69376823e+01 1.52103790e+00 3.70449474e+01 -1.01954097e-03 1.52571737e-03 3.80369464e+01 -43.0356 -18.0786 -16.3629 -0.0009 -0.0009 -0.0009 122.8865 214.7419 252.2045 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 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 122.8526 214.5885 252.2022 260.0161 430.3752 613.3094 732.9696 841.2138 873.3300 998.7991 1034.1189 1085.6219 1111.1552 1207.9566 1280.8130 1295.1946 1330.5625 1349.1248 1387.7929 1457.0149 1469.7278 1478.9220 1484.9342 1642.7450 2960.9682 2972.1219 2978.9174 3004.1620 3040.3280 3067.6115 3073.0219 3447.0969 3572.8750 2.0119 1.0809 2.3977 1.0824 2.5735 1.5335 1.0790 1.1404 1.7998 1.0939 3.5211 2.8132 2.5565 1.5612 1.1621 1.3226 1.1798 1.3580 1.2086 1.0756 1.0731 1.0419 1.0672 1.0881 1.0586 1.0371 1.0595 1.1004 1.1052 1.1009 1.0994 1.0445 1.0971 0.0179 0.0293 0.0899 0.0431 0.2808 0.3399 0.3415 0.4755 0.8088 0.6430 2.2185 1.9535 1.8597 1.3422 1.1232 1.3072 1.2306 1.4563 1.3715 1.3453 1.3658 1.3427 1.3864 1.7301 5.4680 5.3976 5.5394 5.8515 6.0191 6.1035 6.1171 7.3125 8.2516 0.2527 15.3941 6.2517 48.2360 11.5491 287.3185 7.8726 1.0244 33.8406 0.6700 0.6081 12.3911 5.4163 0.0505 0.0473 0.2763 0.0010 2.4381 13.5264 0.2415 4.5157 12.5756 13.3263 32.1960 24.6012 23.1415 82.8080 2.8009 38.6130 93.9003 49.2558 1.5650 0.0296 7 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 0.14 0.12 0.09 -0.23 -0.12 -0.09 -0.23 0.13 0.14 -0.29 -0.13 -0.14 -0.29 -0.10 -0.20 0.30 0.10 0.20 0.30 0.00 0.00 0.06 -0.14 -0.16 0.27 0.14 0.16 0.27 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 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