Gaussian 09 GINC-KIMIK2029 CBGUSER 000198568 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 104.0663 0 1 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12380.inp" -scrdir="/scratch/" chk=000198568.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 3 3 5 8 5 6 9 10 11 12 7 13 14 15 16 17 18 19 20 1.2052 1.3277 1.4905 1.485 1.5369 1.5341 1.1091 1.1068 1.1158 1.1122 1.5264 1.1079 1.1085 1.0966 1.0963 1.096 1.1005 1.1075 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 3 5 1 5 5 5 6 6 9 2 2 2 4 4 11 4 4 4 7 7 13 6 6 6 15 15 16 2 2 2 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 8 8 2 6 9 10 9 10 10 4 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 117.8152 124.9373 117.1901 118.7443 110.8722 109.7974 110.4711 110.0399 110.0558 105.47 111.1745 109.0029 108.7828 110.0936 110.8869 106.778 111.4572 110.0967 109.9544 109.6545 109.5773 105.9506 111.6752 111.1565 111.7925 107.2744 107.3341 107.3626 111.2307 110.0026 110.7855 107.9371 108.981 107.7957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 5 8 3 3 3 8 8 8 3 3 3 5 5 5 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 3 3 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 1 1 4 11 12 4 11 12 18 19 20 18 19 20 2 11 12 2 11 12 2 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 178.0202 0.8617 -96.9527 24.5856 140.6639 80.4287 -158.0331 -41.9548 121.9628 2.4231 -116.6587 -55.2118 -174.7515 66.1667 -179.7969 59.3039 -58.639 58.3977 -62.5016 179.5555 -57.5136 -178.4128 63.6443 179.9587 58.0454 -58.324 -58.378 179.7088 63.3394 57.4338 -64.4795 179.1512 59.772 179.5374 -60.506 -178.0592 -58.2939 61.6627 -62.1637 57.6016 177.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 104 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2520 LenP2D= 9034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.87D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00226 0.00295 0.00313 0.00378 0.00765 0.03530 0.03576 0.03682 0.04105 0.04841 0.04863 0.05282 0.05513 0.05546 0.07254 0.07340 0.08085 0.08351 0.09667 0.12073 0.12200 0.12664 0.15158 0.15707 0.15995 0.16001 0.16085 0.16756 0.21673 0.22067 0.22584 0.24035 0.25944 0.29206 0.29430 0.30416 0.32166 0.32353 0.32704 0.32762 0.32818 0.32882 0.33019 0.33276 0.33609 0.33774 0.34083 0.34129 0.34393 0.35205 0.45816 0.57209 0.79365 RFO step: Lambda=-5.20265275D-08. 1 2 0.00110452 0.00000082 0.00000079 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.43410 2.62443 2.78229 2.78066 2.92213 2.92164 2.09305 2.09506 2.08760 2.09616 2.91724 2.09634 2.09514 2.08994 2.08834 2.09045 2.09034 2.08502 2.08500 2.01151 2.13932 2.13219 2.00448 1.94779 1.90404 1.92135 1.91649 1.90510 1.86735 1.98350 1.85014 1.90510 1.92368 1.91240 1.88591 1.96487 1.90933 1.90770 1.91066 1.91167 1.85645 1.93801 1.94269 1.93883 1.88111 1.87939 1.88111 1.94802 1.87875 1.91335 1.88849 1.90561 1.92957 3.10319 -0.01936 -1.96161 0.15381 2.18126 1.16102 -3.00674 -0.97928 1.71852 -0.35134 -2.45107 -1.40273 2.81060 0.71086 3.13291 1.05915 -1.01399 1.01208 -1.06168 -3.13481 -1.03203 -3.10579 1.10426 3.13841 1.01000 -1.01624 -1.03118 3.12360 1.09736 1.01076 -1.11765 3.13930 1.04271 3.13851 -1.04833 -3.11282 -1.01702 1.07932 -1.08358 1.01222 3.10856 -0.00007 -0.00009 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00008 0.00008 -0.00009 -0.00006 0.00003 0.00001 0.00004 0.00002 -0.00004 0.00003 0.00010 -0.00004 -0.00004 -0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00003 -0.00008 0.00015 0.00011 -0.00002 -0.00001 -0.00014 -0.00043 -0.00011 0.00024 0.00028 0.00030 -0.00008 -0.00005 -0.00003 0.00006 0.00005 0.00006 0.00041 0.00039 0.00041 0.00022 0.00010 0.00015 0.00019 0.00007 0.00012 0.00021 0.00010 0.00015 0.00020 0.00020 0.00019 0.00022 0.00022 0.00022 0.00021 0.00021 0.00020 0.00019 0.00017 0.00016 0.00021 0.00018 0.00017 0.00018 0.00016 0.00015 -0.00008 -0.00023 0.00001 0.00005 -0.00013 0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00012 0.00014 -0.00025 -0.00001 0.00010 -0.00002 -0.00010 0.00002 0.00000 -0.00001 -0.00023 0.00015 -0.00014 0.00020 0.00008 -0.00006 0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00019 -0.00016 0.00008 0.00004 -0.00014 0.00024 -0.00017 -0.00012 0.00009 0.00003 0.00029 0.00050 0.00044 -0.00108 -0.00130 -0.00114 -0.00151 -0.00173 -0.00158 0.00086 0.00069 0.00059 0.00078 0.00061 0.00051 0.00086 0.00068 0.00058 0.00035 0.00029 0.00032 0.00041 0.00034 0.00037 0.00041 0.00035 0.00038 0.00087 0.00091 0.00090 0.00090 0.00094 0.00093 0.00090 0.00094 0.00093 -0.00007 -0.00030 0.00001 -0.00001 -0.00013 0.00002 0.00000 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00012 0.00006 -0.00018 -0.00010 0.00003 0.00001 -0.00009 0.00006 0.00003 -0.00005 -0.00020 0.00025 -0.00018 0.00015 0.00004 -0.00006 0.00002 0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00009 0.00034 -0.00006 0.00006 0.00003 -0.00028 -0.00019 -0.00027 0.00012 0.00037 0.00033 0.00021 0.00045 0.00042 -0.00102 -0.00125 -0.00108 -0.00111 -0.00134 -0.00117 0.00108 0.00078 0.00074 0.00097 0.00068 0.00063 0.00107 0.00078 0.00074 0.00055 0.00049 0.00051 0.00063 0.00057 0.00059 0.00062 0.00056 0.00058 0.00106 0.00108 0.00106 0.00111 0.00112 0.00110 0.00108 0.00110 0.00108 2.43403 2.62413 2.78230 2.78064 2.92200 2.92167 2.09305 2.09508 2.08763 2.09616 2.91722 2.09634 2.09515 2.08993 2.08835 2.09047 2.09033 2.08504 2.08501 2.01163 2.13938 2.13202 2.00438 1.94782 1.90405 1.92126 1.91655 1.90512 1.86730 1.98331 1.85038 1.90492 1.92384 1.91244 1.88585 1.96489 1.90934 1.90770 1.91069 1.91163 1.85644 1.93803 1.94269 1.93885 1.88111 1.87937 1.88108 1.94793 1.87909 1.91329 1.88855 1.90563 1.92929 3.10300 -0.01964 -1.96149 0.15417 2.18160 1.16123 -3.00629 -0.97887 1.71750 -0.35259 -2.45215 -1.40384 2.80926 0.70969 3.13399 1.05993 -1.01325 1.01305 -1.06100 -3.13418 -1.03095 -3.10501 1.10500 3.13896 1.01049 -1.01573 -1.03055 3.12417 1.09795 1.01138 -1.11709 3.13988 1.04377 3.13959 -1.04727 -3.11171 -1.01590 1.08043 -1.08250 1.01331 3.10964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.003717 0.001105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.178599e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 3 3 5 8 5 6 9 10 11 12 7 13 14 15 16 17 18 19 20 1.2881 1.3888 1.4723 1.4715 1.5463 1.5461 1.1076 1.1087 1.1047 1.1092 1.5437 1.1093 1.1087 1.1059 1.1051 1.1062 1.1062 1.1033 1.1033 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 3 5 1 5 5 5 6 6 9 2 2 2 4 4 11 4 4 4 7 7 13 6 6 6 15 15 16 2 2 2 18 18 19 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 8 8 2 6 9 10 9 10 10 4 11 12 11 12 12 7 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 115.251 122.574 122.1657 114.8481 111.6 109.0937 110.0851 109.8068 109.1541 106.9914 113.6464 106.0051 109.1543 110.219 109.5724 108.0548 112.5787 109.3964 109.3033 109.4728 109.5304 106.367 111.04 111.3079 111.0866 107.7797 107.681 107.7799 111.6134 107.6442 109.627 108.2024 109.1831 110.5563 -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|-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 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 5 8 3 3 3 8 8 8 3 3 3 5 5 5 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 3 3 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 1 1 4 11 12 4 11 12 18 19 20 18 19 20 2 11 12 2 11 12 2 11 12 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 177.7997 -1.1094 -112.3922 8.8124 124.9771 66.5218 -172.2736 -56.1089 98.464 -20.1302 -140.4362 -80.3704 161.0353 40.7294 179.5025 60.6848 -58.0973 57.9882 -60.8295 -179.6117 -59.1307 -177.9484 63.2695 179.8177 57.8689 -58.2261 -59.082 178.9692 62.8741 57.9122 -64.0366 179.8684 59.743 179.8232 -60.0648 -178.3515 -58.2712 61.8407 -62.0846 57.9957 -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|-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 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.180455 0.000000 1.205180 1.327737 0.000000 4.332002 2.497739 3.308146 0.000000 3.523289 1.490531 2.414847 1.536911 0.000000 5.742807 3.852993 4.632615 1.534121 2.528977 0.000000 6.765778 5.026677 5.743673 2.529191 3.889829 1.526443 0.000000 2.762496 1.485042 2.495314 3.254354 2.539670 4.611941 5.642192 0.000000 4.083368 2.740034 3.135744 1.109068 2.178707 2.179367 2.768605 3.664250 0.000000 4.568213 2.742687 3.735806 1.106846 2.185656 2.177904 2.760488 2.972173 1.763521 0.000000 3.715904 2.133038 2.521238 2.187577 1.115822 2.775710 4.194644 3.443262 2.539362 3.109612 0.000000 4.244775 2.127469 3.239192 2.194959 1.112172 2.781115 4.202550 2.677994 3.109494 2.565764 1.788419 0.000000 6.219450 4.146553 5.116625 2.179235 2.761631 1.107922 2.166833 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0.67705 0.04702 -1.02219 -0.77778 -0.51485 0.76387 0.79472 -0.69088 0.38465 -0.65445 0.51252 0.00184 0.08837 -0.20565 0.04023 -0.19834 -0.00973 0.29375 -0.40062 0.05653 -0.07509 0.08392 0.00750 -0.36965 0.19007 0.19771 -0.32484 -0.45366 -0.19564 -0.02122 -0.14077 -0.41141 0.44223 0.49803 0.02310 0.10502 -0.22263 -0.15093 -0.14093 -1.56603 -0.25501 0.59974 -0.06980 0.67329 0.31546 -1.56464 -1.20118 0.32532 0.24886 -0.08226 -0.48883 0.07590 -0.17014 0.28958 -0.27535 0.06501 -0.01481 0.03346 -0.06488 -0.15986 0.09445 0.04513 0.01170 0.01864 0.00737 0.00463 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85905 0.97876 0.89684 0.97770 1.15001 1.24030 0.20778 0.39414 0.42369 1.15939 0.83084 0.85060 0.64576 0.98986 1.03829 1.00225 0.14381 0.21518 0.17703 1.16016 0.82989 0.94374 0.78433 0.93790 0.85133 1.00914 0.04971 0.17327 0.22104 1.17429 0.81425 0.72800 0.59532 0.86181 0.90488 0.89703 0.04411 0.17933 0.14948 1.17435 0.81420 0.73526 0.63515 0.76062 0.92348 0.93865 0.02561 0.16561 0.17293 1.17428 0.81431 0.72472 0.60015 0.85714 0.90341 0.90317 0.05004 0.15589 0.15607 1.17422 0.81436 0.72622 0.67603 0.90253 0.91151 0.90635 0.18474 0.20736 0.19646 1.17420 0.81446 0.73122 0.69615 0.95176 0.92034 0.82991 0.20477 0.19483 0.13812 0.51079 0.26653 0.51455 0.28954 0.50555 0.25355 0.51078 0.28731 0.51430 0.29063 0.51356 0.28299 0.51406 0.26687 0.51474 0.26277 0.51467 0.27144 0.51129 0.25145 0.50038 0.22956 0.51023 0.24909 -3.3256 2.8472 -1.9566 4.7953 -59.2221 -49.7355 -51.0582 6.4194 -6.4387 1.9982 -5.8835 3.6031 2.2804 6.4194 -6.4387 1.9982 -32.3144 -17.3300 -35.3638 -1.6536 12.1291 -25.3949 -3.6055 -3.0791 -12.7954 5.1511 -1698.4469 -198.3607 -232.8526 56.2877 -134.2821 14.6519 20.7071 -87.9098 23.3088 -312.4435 -316.2026 -80.3316 19.7355 -33.8374 8.0232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.256384 0.000000 1.288070 1.388790 0.000000 4.535615 2.526892 3.485527 0.000000 3.576879 1.472326 2.416816 1.546324 0.000000 5.916346 3.883974 4.753717 1.546066 2.557656 0.000000 7.037930 5.095970 5.966293 2.570257 3.940942 1.543738 0.000000 2.723303 1.471461 2.508862 3.228459 2.576755 4.650477 5.667080 0.000000 4.346190 2.768350 3.386235 1.107596 2.176782 2.185770 2.812826 3.551137 0.000000 4.827193 2.792915 3.972395 1.108655 2.190364 2.178127 2.793805 2.951218 1.781450 0.000000 3.667850 2.070035 2.383914 2.189124 1.104708 2.813919 4.250600 3.443190 2.521606 3.105951 0.000000 4.247360 2.114211 3.175433 2.184203 1.109241 2.785004 4.225589 2.838387 3.094359 2.545840 1.791747 0.000000 6.335682 4.161799 5.172375 2.181773 2.780392 1.109337 2.180717 4.793045 3.099094 2.534277 3.140343 2.546431 0.000000 5.991242 4.156965 4.752008 2.180095 2.781547 1.108701 2.180987 5.191693 2.533942 3.092741 2.581757 3.106324 1.775670 0.000000 6.968349 5.267083 5.958159 2.835780 4.269643 2.198214 1.105946 5.902563 2.626927 3.155057 4.471230 4.796368 3.107485 2.547578 0.000000 7.994304 6.023467 6.864942 3.533213 4.753502 2.200960 1.105103 6.651982 3.826124 3.810434 4.936369 4.905786 2.526076 2.524911 1.786275 0.000000 7.270466 5.272893 6.302303 2.839136 4.270268 2.199011 1.106221 5.555497 3.180904 2.609364 4.818228 4.453075 2.546277 3.108068 1.786053 1.786499 0.000000 3.243476 2.141930 3.111374 3.164927 3.045038 4.643575 5.389367 1.106159 3.304886 2.649318 3.967323 3.463326 4.922378 5.307467 5.516356 6.440235 5.147622 0.000000 2.284105 2.089684 2.585605 4.249503 3.441535 5.689096 6.732196 1.103348 4.450024 4.035119 4.131035 3.700894 5.841572 6.145165 6.908492 7.723390 6.640709 1.789820 0.000000 3.661806 2.114993 3.321420 3.420722 2.750561 4.630563 5.678468 1.103332 4.033403 2.998511 3.720817 2.569936 4.518409 5.269325 6.108868 6.582052 5.472553 1.800830 1.813730 0.000000 5.1953591 0.7623574 0.7236147 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2510 LenP2D= 8999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.30D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -381.655465408460 -381.716144909037 -0.060679500578 -381.727707465266 -0.011562556229 -381.504042047677 0.223665417588 -381.867078736510 -0.363036688832 -381.878736455840 -0.011657719330 -381.880159347168 -0.001422891328 -381.880210289645 -0.000050942477 -381.880212673850 -0.000002384205 -381.880198092952 0.000014580898 -381.880197965601 0.000000127351 -381.880198127929 -0.000000162328 -381.880198144540 -0.000000016611 -381.880198146087 -0.000000001546 -381.880198146109 -0.000000000023 -381.880198146107 0.000000000002 -381.880198146 16 3.804635215624e+02 -1.654056456355e+03 5.099257076700e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15908442. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30840389e+00 1.12019191e+00 -7.69801473e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.104110362 -0.030906546 -0.031910151 -0.023202675 0.042000728 -0.029781973 -0.087592411 -0.000600221 0.060888573 0.000213414 -0.000532689 0.001049018 0.008149887 -0.005524574 0.006435158 -0.000869783 0.001403448 0.001447675 -0.006421489 -0.000503634 -0.000132978 0.008710245 -0.002412304 -0.002220091 0.000423088 0.001366834 0.002507460 -0.000747178 0.002235904 -0.000920461 0.004348138 -0.001394662 -0.006738083 0.001224078 -0.003437250 -0.001515059 0.000631488 0.000987053 -0.000602931 0.001067955 -0.000516311 0.000231787 0.001336350 -0.005862894 0.001326870 -0.006015376 0.001363473 0.001153799 0.001557615 0.001817083 -0.006210154 -0.002971338 -0.000394788 -0.000663641 -0.002857128 -0.001792895 0.004324389 -0.001095243 0.002704246 0.001330792 0.104110362 0.021573881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -381.893573731166 -381.893687838816 -0.000114107650 -381.893681903488 0.000005935328 -381.893687996008 -0.000006092520 -381.893754440639 -0.000066444631 -381.893754350728 0.000000089911 -381.893754489023 -0.000000138295 -381.893754476771 0.000000012252 -381.893754505732 -0.000000028961 -381.893754506089 -0.000000000357 -381.893754506099 -0.000000000010 -381.893754506 11 3.800757868865e+02 -1.643527225482e+03 5.049535878519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15907506. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765974 -14.100392 -14.063573 -9.945693 -9.936077 -9.907966 -9.905668 -9.891422 -1.028850 -0.873921 -0.732955 -0.684741 -0.674029 -0.600306 -0.534820 -0.518588 -0.452987 -0.448478 -0.430123 -0.422508 -0.385156 -0.377707 -0.366551 -0.355797 -0.347409 -0.324671 -0.319290 -0.307754 -0.301841 -0.293888 -0.220658 -0.178801 -0.081949 0.069686 0.075134 0.079205 0.092523 0.104116 0.112605 0.130907 0.138029 0.142412 0.155199 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1.796662 1.593581 1.415476 1.731840 1.461330 1.526133 1.399605 1.367940 1.256284 1.946099 1.450648 1.936844 1.771250 2.516807 2.282919 1.846684 2.259776 2.267199 2.322272 2.040810 2.049123 2.158000 2.397571 2.170798 2.502177 2.375055 2.408759 2.299823 3.016673 3.029264 2.890189 2.737685 3.093866 3.035116 2.450017 2.626533 2.563599 2.527799 2.635596 2.642114 2.632188 3.234792 2.566931 2.794864 2.759759 3.677988 3.140529 4.798197 57.411529 57.397582 57.405424 57.389601 57.372091 80.091751 80.059243 105.848963 3.800757868865D+02 PT765.300S Fri Nov 3 11:46:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C H H H H H H H H H H H H -0.260823 -0.053002 0.039503 -0.348490 -0.345868 -0.339171 -0.699781 -0.655758 0.222688 0.195906 0.240895 0.201913 0.195074 0.203454 0.219075 0.222496 0.213898 0.237251 0.270062 0.240678 0.00000 -9.90797 -9.90567 -9.89142 -1.02885 -0.87392 -0.73295 -0.68474 -0.67403 -0.60031 -0.53482 -0.51859 -0.45299 -0.44848 -0.43012 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102 103 104 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76597 -14.10039 -14.06357 -9.94569 -9.93608 -9.90797 -9.90567 -9.89142 -1.02885 -0.87392 -0.73295 -0.68474 -0.67403 -0.60031 -0.53482 -0.51859 -0.45299 -0.44848 -0.43012 -0.42251 -0.38516 -0.37771 -0.36655 -0.35580 -0.34741 -0.32467 -0.31929 -0.30775 -0.30184 -0.29389 -0.22066 -0.17880 -0.08195 0.06969 0.07513 0.07921 0.09252 0.10412 0.11260 0.13091 0.13803 0.14241 0.15520 0.16339 0.17022 0.18101 0.18535 0.18875 0.20289 0.21645 0.22517 0.23128 0.24234 0.25105 0.26365 0.26968 0.29590 0.30961 0.32091 0.34590 0.36683 0.39414 0.41146 0.42209 0.43533 0.46833 0.47201 0.49750 0.52732 0.54084 0.62399 0.68536 0.71350 0.72285 0.74937 0.80434 0.83901 0.87728 0.92823 0.93293 0.97348 0.97990 1.00730 1.04666 1.07304 1.07342 1.09542 1.10598 1.12750 1.16349 1.17134 1.19273 1.26537 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13272 0.85895 0.98625 0.92962 0.93645 1.09248 1.27255 0.22913 0.40761 0.44765 1.15942 0.83085 0.84953 0.66864 0.97390 1.06194 0.97269 0.12413 0.27541 0.12873 1.16051 0.82961 0.96217 0.84349 0.88335 0.80696 0.99298 0.04781 0.20116 0.22692 1.17431 0.81427 0.72702 0.60663 0.85658 0.90942 0.89097 0.04044 0.17794 0.14210 1.17432 0.81423 0.73562 0.62633 0.76496 0.93564 0.93538 0.02050 0.18970 0.16545 1.17430 0.81432 0.72418 0.60901 0.84862 0.90665 0.89691 0.04816 0.16458 0.15171 1.17426 0.81438 0.72488 0.68661 0.89420 0.90959 0.89749 0.18128 0.21352 0.19108 1.17421 0.81448 0.73421 0.69310 0.96002 0.92668 0.81603 0.20630 0.19673 0.11517 0.51163 0.27474 0.51409 0.28645 0.50941 0.24564 0.51201 0.27909 0.51352 0.29255 0.51341 0.28404 0.51045 0.27430 0.51091 0.26850 0.51064 0.27917 0.50782 0.24552 0.50068 0.22827 0.50936 0.25974 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C H H H H H H H H H H H H -0.293395 -0.045230 0.045028 -0.339680 -0.362129 -0.338438 -0.687288 -0.636924 0.213631 0.199457 0.244950 0.208895 0.193935 0.202550 0.215248 0.220590 0.210189 0.246660 0.271056 0.230897 0.00000 -1.47807980e+00 9.46348689e-01 -8.67723803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7569 2.4054 -2.2055 4.9764 -61.3440 -49.1947 -51.7649 5.4887 -7.5955 1.4130 -7.2428 4.9065 2.3363 5.4887 -7.5955 1.4130 -46.3174 -23.4741 -39.9303 -1.7889 8.9630 -30.4335 -6.9233 -5.3199 -13.5049 4.6167 -1818.8513 -165.7126 -265.3368 54.1689 -165.3139 7.5361 14.6830 -109.1531 18.4253 -317.8873 -345.1077 -76.5373 17.5662 -37.1250 7.6727 0 -381.8937545 9.131E-9 2.235E-5 -5.3848409,3.6478793,1.7369616,4.0807378,-5.6470923,1.0505573 C01 [X(C5H12N2O1)] -1.4780798 0.9463487 -0.8677238 @ -0.000067104 0.000011768 0.000009479 0.000045085 -0.000081954 0.000027484 0.000014415 0.000038788 -0.000058032 0.000044475 0.000008213 0.000023357 -0.000042153 -0.000032065 -0.000018943 -0.000014208 0.000005751 -0.000014342 0.000001747 -0.000000205 0.000012025 -0.000004329 -0.000023348 -0.000001663 0.000002013 0.000001792 -0.000003979 0.000010966 0.000010764 -0.000007915 -0.000008626 0.000004949 0.000015449 0.000013764 -0.000000857 0.000007780 -0.000003079 0.000001430 0.000009391 0.000002487 -0.000008628 0.000001384 -0.000001237 -0.000002572 -0.000004787 -0.000003396 0.000009152 -0.000005131 0.000004058 0.000003408 -0.000014164 -0.000017768 0.000004768 0.000015134 0.000012145 0.000031834 -0.000003784 0.000010743 0.000017013 0.000011258 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000198568 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.0663 0 1 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31215.inp" -scrdir="/scratch/" chk=000198568-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 000198568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000145 0.000042 0.020761 0.007442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 376.6040855136 104 240 104 32 32 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.256385 0.000000 1.288070 1.388791 0.000000 4.535615 2.526892 3.485528 0.000000 3.576879 1.472326 2.416817 1.546323 0.000000 5.916346 3.883973 4.753717 1.546066 2.557655 0.000000 7.037930 5.095969 5.966294 2.570257 3.940942 1.543738 0.000000 2.723303 1.471461 2.508861 3.228459 2.576756 4.650477 5.667080 0.000000 4.346190 2.768349 3.386235 1.107596 2.176782 2.185771 2.812826 3.551137 0.000000 4.827194 2.792915 3.972395 1.108656 2.190364 2.178127 2.793805 2.951219 1.781450 0.000000 3.667851 2.070035 2.383915 2.189124 1.104709 2.813919 4.250601 3.443190 2.521607 3.105951 0.000000 4.247361 2.114212 3.175433 2.184204 1.109242 2.785004 4.225589 2.838387 3.094359 2.545841 1.791748 0.000000 6.335682 4.161798 5.172375 2.181773 2.780392 1.109337 2.180717 4.793046 3.099095 2.534278 3.140343 2.546431 0.000000 5.991243 4.156965 4.752008 2.180095 2.781547 1.108702 2.180988 5.191694 2.533943 3.092742 2.581757 3.106325 1.775670 0.000000 6.968350 5.267082 5.958159 2.835780 4.269642 2.198213 1.105947 5.902564 2.626928 3.155057 4.471230 4.796368 3.107486 2.547578 0.000000 7.994305 6.023467 6.864942 3.533213 4.753501 2.200960 1.105104 6.651982 3.826124 3.810434 4.936369 4.905787 2.526076 2.524912 1.786276 0.000000 7.270467 5.272893 6.302304 2.839136 4.270268 2.199011 1.106220 5.555498 3.180904 2.609365 4.818228 4.453075 2.546278 3.108068 1.786053 1.786499 0.000000 3.243477 2.141930 3.111375 3.164927 3.045038 4.643575 5.389367 1.106160 3.304886 2.649318 3.967324 3.463327 4.922379 5.307467 5.516357 6.440236 5.147623 0.000000 2.284104 2.089683 2.585604 4.249503 3.441535 5.689095 6.732196 1.103347 4.450023 4.035119 4.131035 3.700894 5.841572 6.145164 6.908491 7.723390 6.640709 1.789821 0.000000 3.661806 2.114993 3.321419 3.420721 2.750560 4.630562 5.678467 1.103332 4.033402 2.998511 3.720817 2.569935 4.518408 5.269324 6.108867 6.582052 5.472553 1.800830 1.813730 0.000000 C5H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:7,8,6,4,5,3,2,1/CRV:6.2,8.1/rA:20O1NN2CCCCCHHHHHHHHHHHH/rB:;s1s2;;s2s4;s4;s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 5.1953599 0.7623573 0.7236146 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= 2628 NPrTT= 13084 LenC2= 2510 LenP2D= 8999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.30D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -381.656348983945 -381.698119917055 -0.041770933110 -381.677033061613 0.021086855441 -381.443584347853 0.233448713760 -381.443529248678 0.000055099176 -381.643296552966 -0.199767304288 -381.741955162364 -0.098658609399 -381.623860963204 0.118094199160 -381.735184239499 -0.111323276295 -381.880809291006 -0.145625051507 -381.889739973697 -0.008930682690 -381.893595244322 -0.003855270625 -381.893743295581 -0.000148051259 -381.893749420525 -0.000006124944 -381.893750017018 -0.000000596493 -381.893750021249 -0.000000004231 -381.893750022973 -0.000000001724 -381.893750023015 -0.000000000043 -381.893750023015 0.000000000000 -381.893750023 19 3.800757625863e+02 -1.643527194065e+03 5.049535959418e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15907682. IVT= 52462 IEndB= 52462 NGot= 939524096 MDV= 924563105 LenX= 924563105 LenY= 924551848 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15904170. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.66D-15 1.59D-09 XBig12= 1.70D+02 1.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 2.34D+02 4.20D+00. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 5.93D-01 9.40D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 1.93D-04 2.27D-03. 25 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 9.48D-09 1.65D-05. 3 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 5.11D-13 7.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 268 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.571 -5.853 68.920 -6.965 0.877 58.820 171.303 -28.465 122.930 -30.320 8.879 99.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT413.400S Fri Nov 3 11:48:52 2017 -18.76597 -14.10039 -14.06357 -9.94570 -9.93607 -9.90797 -9.90567 -9.89142 -1.02885 -0.87392 -0.73296 -0.68474 -0.67403 -0.60031 -0.53482 -0.51859 -0.45299 -0.44848 -0.43012 -0.42251 -0.38516 -0.37771 -0.36655 -0.35580 -0.34741 -0.32467 -0.31929 -0.30775 -0.30184 -0.29389 -0.22066 -0.17880 -0.08195 0.06968 0.07513 0.07921 0.09252 0.10411 0.11261 0.13091 0.13803 0.14241 0.15520 0.16339 0.17022 0.18100 0.18535 0.18875 0.20289 0.21645 0.22516 0.23128 0.24234 0.25105 0.26365 0.26968 0.29589 0.30960 0.32091 0.34591 0.36682 0.39414 0.41146 0.42209 0.43533 0.46832 0.47199 0.49750 0.52732 0.54083 0.62398 0.68538 0.71351 0.72285 0.74937 0.80433 0.83901 0.87728 0.92823 0.93293 0.97348 0.97990 1.00730 1.04666 1.07304 1.07343 1.09542 1.10598 1.12750 1.16350 1.17134 1.19273 1.26536 1.34684 1.43497 1.61983 22.45994 22.52975 22.57767 22.62954 22.65183 31.30715 31.44725 41.49043 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C H H H H H H H H H H H H -0.293397 -0.045227 0.045038 -0.339774 -0.362159 -0.338459 -0.687321 -0.636885 0.213665 0.199486 0.244971 0.208919 0.193943 0.202555 0.215257 0.220599 0.210202 0.246654 0.271052 0.230881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N C C C C C -0.293397 -0.045227 0.045038 0.073376 0.091731 0.058039 -0.041263 0.111703 0.00000 -1.59629751e+00 1.03034656e+00 4.72971118e-01 9.75713369e+01 -5.85272657e+00 6.89202198e+01 -6.96458475e+00 8.77322965e-01 5.88204569e+01 -11.0743 -3.1832 -0.0002 0.0006 0.0006 11.8652 39.7656 49.7694 77.2536 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3024 49.2275 77.2423 99.4855 120.3110 222.7590 235.2925 294.3808 348.3208 361.8281 383.1964 441.2652 686.7015 737.0386 787.6538 816.9993 900.1333 919.7614 961.4266 1021.9763 1071.3990 1073.7222 1099.3971 1118.2603 1194.5555 1244.2161 1266.1635 1273.5896 1290.2689 1312.8280 1335.1988 1349.1525 1363.3252 1392.0821 1406.1949 1450.6528 1454.7946 1469.5161 1477.3574 1478.4611 1488.6589 1490.2833 2967.6630 2972.0137 2976.6819 2980.6417 2982.6590 3010.9278 3039.0728 3067.4797 3068.7272 3074.8799 3077.1185 3102.9296 1.5470 2.0089 1.6930 2.8556 2.4037 2.9334 1.1610 4.0356 3.4525 2.8350 5.5420 3.1628 4.6066 1.0761 1.1895 5.2714 1.7472 1.3959 2.3307 3.4534 2.3860 1.5203 1.5489 1.9120 1.9481 1.5825 2.0001 1.8782 1.0875 1.5711 1.9162 1.7941 1.6159 1.2108 1.2281 1.0651 1.0734 1.0699 1.0562 1.0506 1.0826 1.0567 1.0592 1.0616 1.0372 1.0489 1.0465 1.0987 1.1003 1.1002 1.0984 1.1009 1.0996 1.1014 0.0014 0.0029 0.0060 0.0167 0.0205 0.0858 0.0379 0.2061 0.2468 0.2187 0.4795 0.3628 1.2799 0.3444 0.4348 2.0731 0.8341 0.6957 1.2693 2.1251 1.6137 1.0327 1.1030 1.4087 1.6378 1.4434 1.8893 1.7950 1.0667 1.5954 2.0127 1.9240 1.7695 1.3825 1.4308 1.3206 1.3385 1.3612 1.3582 1.3530 1.4135 1.3828 5.4960 5.5249 5.4147 5.4903 5.4852 5.8684 5.9877 6.0993 6.0945 6.1326 6.1342 6.2480 1.8368 3.0741 0.5487 0.3487 1.1127 1.1321 0.1775 2.8694 3.2756 3.0812 0.7608 6.7600 2.4074 11.4075 0.7609 13.0013 6.4700 37.5841 129.4168 30.8843 2.7353 4.3607 3.2788 7.1534 15.7864 20.1252 1.1938 13.0237 0.8895 59.8553 52.1786 30.3775 6.0303 11.0390 38.8295 11.7536 9.0772 0.9642 6.8262 9.7608 8.9316 34.0240 14.4635 12.7162 27.1646 38.0143 67.9267 3.8364 18.9379 2.1558 21.5143 97.7459 49.9529 4.5820 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.02 0.10 -0.01 0.00 -0.06 0.04 0.00 0.03 -0.02 0.03 -0.01 0.00 -0.02 -0.06 0.00 -0.05 -0.02 -0.03 0.05 0.06 -0.04 0.01 -0.06 -0.03 0.12 -0.06 -0.06 0.05 0.08 0.00 -0.03 -0.11 0.02 -0.07 -0.03 0.02 -0.17 0.05 0.02 -0.08 -0.15 -0.06 0.18 -0.01 -0.02 -0.02 0.05 -0.05 0.08 0.20 -0.47 0.15 0.18 -0.07 -0.07 -0.54 0.38 -0.06 0.18 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