Gaussian 09 GINC-KIMIK2024 CBGUSER 000251476 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.0883 0 1 AuxInfo=1/0/N:8,9,3,4,5,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20941.inp" -scrdir="/scratch/" chk=000251476.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 000251476 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 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 4 6 8 5 7 9 4 5 10 11 12 13 14 15 7 16 17 18 19 20 21 22 23 24 25 1.5018 1.4971 1.4949 1.5015 1.4996 1.4957 1.5348 1.537 1.1106 1.1072 1.1152 1.1129 1.1113 1.1114 1.5436 1.1109 1.111 1.1129 1.1115 1.1018 1.1019 1.0995 1.1016 1.1016 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 6 5 5 7 4 4 4 5 5 10 1 1 1 3 3 12 2 2 2 3 3 14 1 1 1 7 7 16 2 2 2 6 6 18 1 1 1 20 20 21 2 2 2 23 23 24 1 1 1 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 6 8 8 7 9 9 5 10 11 10 11 11 3 12 13 12 13 13 3 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 113.9629 109.6728 110.8163 111.5118 110.1107 109.7511 113.8504 110.2806 108.4553 109.1773 109.1538 105.5874 115.0839 104.8789 112.3171 109.4188 108.1305 106.6357 109.461 108.323 112.8503 108.9549 110.1978 106.9431 108.7283 113.6077 109.6205 110.2334 108.1509 106.355 110.913 112.9438 107.7634 109.4065 108.5043 107.1356 109.0717 108.8575 115.0215 106.7191 108.3947 108.4614 108.9743 109.0332 114.9539 106.7787 108.435 108.3598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 1 1 1 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 12 13 3 12 13 7 16 17 7 16 17 20 21 22 20 21 22 3 14 15 3 14 15 6 18 19 6 18 19 23 24 25 23 24 25 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 2 18 19 2 18 19 2 18 19 -28.9181 -149.1959 95.3835 -153.8008 85.9215 -29.4992 88.8393 -34.3022 -153.1217 -146.8899 89.9686 -28.8509 -56.3122 -172.3992 65.6827 177.0064 60.9193 -60.9988 -75.6474 165.6723 47.4639 162.2699 43.5896 -74.6188 66.7692 -56.4619 -174.5987 -170.941 65.8279 -52.3088 -60.653 -176.8544 61.2728 176.2277 60.0263 -61.8464 -50.2228 67.5283 -176.6964 72.8887 -169.3602 -53.5849 -171.9404 -54.1893 61.586 91.8259 -149.8865 -32.8429 -31.8854 86.4022 -156.5542 -146.8443 -28.5567 88.4869 -86.8669 38.378 154.9496 38.2773 163.5222 -79.9062 154.1682 -80.5869 35.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3667 LenP2D= 13109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.30D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00426 0.00440 0.00533 0.00733 0.00773 0.01199 0.01801 0.02418 0.03123 0.03860 0.04611 0.04999 0.05065 0.05489 0.05557 0.05897 0.06255 0.06765 0.06785 0.07125 0.07269 0.07629 0.08120 0.08764 0.09128 0.09297 0.09400 0.09528 0.09673 0.12712 0.12925 0.14474 0.15566 0.15988 0.15994 0.16005 0.16025 0.16174 0.16477 0.17102 0.19426 0.20048 0.21114 0.26571 0.27743 0.28734 0.30162 0.30790 0.31601 0.32099 0.32285 0.32320 0.32374 0.32463 0.32497 0.32520 0.32568 0.32695 0.32859 0.32904 0.33042 0.33285 0.33496 0.33505 0.33696 0.33746 0.33812 0.34905 RFO step: Lambda=-7.64536119D-07. 1 2 3 0.00162140 0.00000187 0.00000000 0.00001660 0.00001654 0.00001654 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.79468 2.79989 2.78194 2.81266 2.79934 2.79328 2.91977 2.92115 2.08957 2.09309 2.09715 2.12242 2.09156 2.11393 2.91759 2.10699 2.09132 2.11800 2.09703 2.09106 2.08740 2.11799 2.08820 2.08922 2.11711 2.02405 1.95053 2.00761 1.99833 1.95509 1.93159 2.01541 1.93318 1.87200 1.86572 1.90957 1.86250 1.98834 1.86930 1.94776 1.91321 1.88442 1.85629 1.95701 1.85846 1.95570 1.89559 1.92061 1.87254 1.96644 1.97167 1.88079 1.91457 1.86237 1.86130 2.00714 1.94860 1.86797 1.86473 1.89320 1.87799 1.91083 1.92377 1.98645 1.87953 1.87263 1.88709 1.91622 1.91349 1.98331 1.88461 1.88440 1.87898 -0.69528 -2.81389 1.44431 -3.04295 1.12163 -0.90336 1.56578 -0.61607 -2.66760 -2.39552 1.70582 -0.34571 -0.94861 -3.01302 1.14673 2.97899 0.91458 -1.20885 -1.27146 2.94078 0.89846 2.79403 0.72307 -1.31924 0.97330 -1.15492 3.07746 -3.08017 1.07480 -0.97601 -0.97534 -3.04304 1.13687 3.05470 0.98700 -1.11627 -0.68627 1.40777 -2.86020 1.43719 -2.75195 -0.73674 -2.81978 -0.72573 1.28948 1.54504 -2.68926 -0.64425 -0.61429 1.43461 -2.80357 -2.62483 -0.57594 1.46906 -1.28330 0.88964 2.90961 0.92936 3.10231 -1.16091 2.93922 -1.17103 0.84894 0.00024 0.00015 0.00004 0.00018 0.00018 0.00009 0.00006 0.00000 -0.00004 0.00002 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 -0.00009 -0.00001 0.00000 -0.00006 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00002 0.00008 -0.00012 0.00001 -0.00004 0.00002 -0.00006 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00003 -0.00009 -0.00002 -0.00004 0.00008 0.00008 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00008 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00004 0.00004 0.00006 0.00004 0.00003 0.00001 0.00005 0.00004 0.00003 0.00006 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00005 -0.00004 0.00004 0.00003 0.00005 0.00079 0.00081 0.00055 0.00043 0.00046 0.00021 0.00037 0.00029 -0.00006 -0.00004 0.00006 -0.00016 -0.00006 -0.00018 0.00040 -0.00028 -0.00018 -0.00023 0.00000 0.00003 0.00011 -0.00019 0.00011 0.00011 -0.00014 -0.00085 0.00039 -0.00067 -0.00060 -0.00020 0.00004 -0.00060 0.00023 0.00026 -0.00001 0.00048 -0.00036 -0.00022 0.00005 -0.00017 0.00013 0.00028 -0.00006 0.00009 -0.00006 -0.00019 0.00052 -0.00044 0.00013 -0.00062 -0.00016 0.00014 -0.00040 0.00132 -0.00014 -0.00098 -0.00003 0.00029 0.00003 0.00080 -0.00005 -0.00028 -0.00041 -0.00022 -0.00005 0.00057 0.00041 -0.00021 -0.00037 -0.00008 -0.00008 0.00039 0.00036 -0.00068 -0.00074 -0.00061 0.00076 0.00070 0.00083 0.00165 0.00283 0.00301 0.00063 0.00182 0.00200 -0.00112 -0.00065 -0.00073 0.00037 0.00084 0.00076 -0.00123 -0.00187 -0.00188 -0.00065 -0.00129 -0.00131 0.00101 0.00173 0.00163 0.00031 0.00104 0.00093 -0.00088 -0.00044 -0.00059 0.00003 0.00047 0.00032 0.00045 0.00047 0.00062 0.00019 0.00020 0.00035 0.00003 0.00004 0.00019 0.00063 0.00093 0.00114 0.00074 0.00104 0.00125 0.00092 0.00123 0.00144 -0.00163 -0.00231 -0.00195 -0.00264 -0.00332 -0.00296 -0.00228 -0.00297 -0.00261 0.00019 0.00020 -0.00012 0.00040 0.00024 0.00030 0.00003 -0.00005 -0.00010 0.00008 -0.00020 -0.00009 -0.00006 -0.00003 -0.00052 -0.00017 0.00010 0.00012 -0.00019 -0.00015 -0.00005 0.00011 -0.00011 -0.00013 0.00014 0.00007 0.00011 -0.00040 -0.00004 -0.00014 0.00000 -0.00021 -0.00004 0.00015 0.00004 -0.00029 0.00039 -0.00021 -0.00007 0.00019 -0.00060 0.00028 0.00044 -0.00016 0.00029 -0.00043 -0.00037 0.00019 0.00051 -0.00064 -0.00063 -0.00019 0.00051 0.00044 0.00064 -0.00025 -0.00001 -0.00020 0.00010 0.00007 0.00034 -0.00035 0.00024 0.00026 0.00014 -0.00023 -0.00008 0.00015 0.00020 0.00003 0.00007 -0.00024 -0.00023 -0.00241 -0.00146 -0.00204 -0.00199 -0.00104 -0.00162 0.00123 0.00156 0.00127 0.00103 0.00137 0.00108 -0.00043 -0.00054 -0.00080 -0.00024 -0.00035 -0.00061 -0.00117 -0.00082 -0.00137 -0.00102 -0.00066 -0.00122 0.00064 0.00072 0.00043 0.00042 0.00049 0.00021 0.00006 -0.00024 -0.00012 0.00022 -0.00008 0.00005 0.00192 0.00125 0.00161 0.00179 0.00112 0.00147 0.00232 0.00165 0.00201 -0.00035 -0.00032 0.00019 -0.00018 -0.00015 0.00036 -0.00052 -0.00049 0.00002 0.00034 0.00022 0.00070 -0.00058 -0.00070 -0.00022 0.00066 0.00054 0.00102 0.00098 0.00101 0.00042 0.00084 0.00070 0.00051 0.00040 0.00023 -0.00016 0.00004 -0.00014 -0.00024 -0.00012 -0.00021 -0.00011 -0.00045 -0.00008 -0.00011 -0.00019 -0.00012 0.00007 -0.00008 0.00000 -0.00001 0.00001 -0.00070 0.00047 -0.00108 -0.00059 -0.00034 0.00004 -0.00077 0.00018 0.00039 0.00002 0.00019 0.00004 -0.00036 -0.00005 0.00001 -0.00049 0.00053 0.00039 -0.00007 0.00022 -0.00061 0.00015 -0.00024 0.00064 -0.00124 -0.00081 -0.00007 0.00012 0.00174 0.00050 -0.00117 -0.00006 0.00008 0.00011 0.00086 0.00030 -0.00063 -0.00017 0.00004 0.00009 0.00035 0.00034 -0.00006 -0.00016 -0.00005 0.00000 0.00015 0.00014 -0.00308 -0.00220 -0.00264 -0.00121 -0.00033 -0.00078 0.00291 0.00441 0.00430 0.00169 0.00319 0.00308 -0.00155 -0.00118 -0.00152 0.00012 0.00049 0.00015 -0.00241 -0.00269 -0.00326 -0.00167 -0.00194 -0.00251 0.00166 0.00245 0.00207 0.00073 0.00152 0.00114 -0.00081 -0.00067 -0.00069 0.00024 0.00038 0.00036 0.00238 0.00173 0.00222 0.00199 0.00133 0.00183 0.00236 0.00170 0.00220 0.00030 0.00062 0.00134 0.00057 0.00089 0.00161 0.00042 0.00074 0.00146 -0.00130 -0.00210 -0.00126 -0.00322 -0.00401 -0.00318 -0.00163 -0.00242 -0.00159 2.79566 2.80090 2.78237 2.81349 2.80004 2.79379 2.92017 2.92137 2.08941 2.09313 2.09701 2.12217 2.09144 2.11371 2.91748 2.10654 2.09124 2.11789 2.09684 2.09094 2.08746 2.11791 2.08820 2.08921 2.11711 2.02335 1.95100 2.00653 1.99774 1.95475 1.93163 2.01465 1.93337 1.87239 1.86574 1.90976 1.86254 1.98798 1.86925 1.94777 1.91272 1.88494 1.85668 1.95694 1.85867 1.95509 1.89574 1.92037 1.87317 1.96520 1.97086 1.88072 1.91469 1.86411 1.86180 2.00597 1.94854 1.86805 1.86484 1.89406 1.87829 1.91020 1.92360 1.98649 1.87962 1.87298 1.88742 1.91616 1.91333 1.98326 1.88460 1.88454 1.87911 -0.69836 -2.81609 1.44167 -3.04417 1.12129 -0.90414 1.56869 -0.61166 -2.66330 -2.39382 1.70901 -0.34263 -0.95016 -3.01421 1.14520 2.97912 0.91507 -1.20871 -1.27387 2.93809 0.89520 2.79236 0.72113 -1.32175 0.97496 -1.15247 3.07953 -3.07944 1.07631 -0.97487 -0.97615 -3.04371 1.13618 3.05494 0.98739 -1.11592 -0.68389 1.40950 -2.85798 1.43918 -2.75061 -0.73491 -2.81742 -0.72403 1.29168 1.54534 -2.68864 -0.64291 -0.61371 1.43550 -2.80196 -2.62441 -0.57520 1.47052 -1.28460 0.88755 2.90835 0.92615 3.09830 -1.16408 2.93759 -1.17345 0.84736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000046 0.005230 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.548551e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 4 6 8 5 7 9 4 5 10 11 12 13 14 15 7 16 17 18 19 20 21 22 23 24 25 1.4789 1.4816 1.4721 1.4884 1.4813 1.4781 1.5451 1.5458 1.1058 1.1076 1.1098 1.1231 1.1068 1.1186 1.5439 1.115 1.1067 1.1208 1.1097 1.1065 1.1046 1.1208 1.105 1.1056 1.1203 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 6 5 5 7 4 4 4 5 5 10 1 1 1 3 3 12 2 2 2 3 3 14 1 1 1 7 7 16 2 2 2 6 6 18 1 1 1 20 20 21 2 2 2 23 23 24 1 1 1 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 6 8 8 7 9 9 5 10 11 10 11 11 3 12 13 12 13 13 3 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 115.9695 111.757 115.0276 114.496 112.0186 110.672 115.4746 110.7631 107.2576 106.8978 109.4103 106.7135 113.9235 107.103 111.5985 109.6189 107.9691 106.3578 112.1284 106.4818 112.0534 108.6095 110.0429 107.2885 112.669 112.9683 107.7613 109.6967 106.7059 106.6447 115.0005 111.6467 107.027 106.8413 108.4723 107.6011 109.4823 110.224 113.8153 107.6892 107.2937 108.1221 109.7914 109.6349 113.6353 107.9801 107.9679 107.6575 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 1 1 1 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 6 6 6 6 6 6 6 6 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 12 13 3 12 13 7 16 17 7 16 17 20 21 22 20 21 22 3 14 15 3 14 15 6 18 19 6 18 19 23 24 25 23 24 25 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 2 18 19 2 18 19 2 18 -39.8367 -161.224 82.7529 -174.3483 64.2645 -51.7586 89.7125 -35.2981 -152.842 -137.2531 97.7364 -19.8075 -54.3514 -172.6336 65.7026 170.6837 52.4015 -69.2623 -72.8491 168.494 51.4778 160.0859 41.4291 -75.5871 55.7659 -66.1718 176.3257 -176.481 61.5812 -55.9212 -55.8831 -174.3534 65.1377 175.0215 56.5512 -63.9577 -39.3203 80.6595 -163.8774 82.3452 -157.675 -42.2118 -161.5613 -41.5814 73.8817 88.524 -154.0831 -36.9129 -35.1959 82.1969 -160.6328 -150.3919 -32.999 84.1712 -73.5278 50.9727 166.7085 53.2487 177.7492 -66.515 168.4046 -67.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,3,4,5,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210457 0.000000 2.562282 2.480872 0.000000 1.501829 3.341466 1.534752 0.000000 3.029861 1.501504 1.537020 2.574019 0.000000 1.497096 2.506838 2.845199 2.514582 3.034450 0.000000 2.471443 1.499639 3.100936 3.273102 2.480888 1.543613 0.000000 1.494948 4.643987 3.805005 2.449900 4.501793 2.463102 3.725907 0.000000 4.547447 1.495699 3.786871 4.725773 2.456826 3.821428 2.449901 5.980035 0.000000 2.938829 2.520461 1.110604 2.184154 2.171948 2.750261 3.174668 4.050405 3.878140 0.000000 3.484606 3.367536 1.107239 2.158088 2.169142 3.935582 4.165786 4.585205 4.488454 1.766431 0.000000 2.087868 3.931344 2.176493 1.115171 2.887533 3.362730 3.878817 2.859743 5.145760 3.096975 2.450767 0.000000 2.182504 4.217796 2.157999 1.112879 3.510859 3.099863 4.151203 2.532286 5.659336 2.455716 2.478804 1.786811 0.000000 4.115564 2.130433 2.169603 3.459894 1.111332 4.082427 3.416945 5.567112 2.556001 2.680881 2.319694 3.662393 4.281776 0.000000 2.956850 2.187626 2.185671 2.656387 1.111381 3.316716 2.688613 4.381865 2.871936 3.069142 2.709445 2.573482 3.723926 1.786086 0.000000 2.192570 2.612124 2.661214 2.669068 3.161725 1.110871 2.191542 3.017295 4.003977 2.145680 3.679884 3.713540 2.980232 4.063622 3.758611 0.000000 2.143044 3.408787 3.936981 3.419305 4.105539 1.111002 2.164614 2.500590 4.551155 3.768541 5.013579 4.207527 3.853495 5.151743 4.298795 1.778600 0.000000 2.551541 2.188336 3.554493 3.473315 2.755080 2.182435 1.112942 3.745162 2.792659 3.922072 4.545843 3.779660 4.468744 3.695650 2.492203 3.092843 2.638051 0.000000 3.388155 2.121680 4.080235 4.306903 3.424191 2.169642 1.111534 4.440520 2.602942 3.952397 5.141908 4.969671 5.097233 4.221456 3.701400 2.648286 2.335263 1.789725 0.000000 2.127225 5.320454 4.164460 2.650039 4.904272 3.413274 4.515360 1.101752 6.622439 4.611996 4.753405 2.648038 2.645458 5.914090 4.610303 3.972030 3.558487 4.355775 5.332467 0.000000 2.124585 5.004088 4.647674 3.400653 5.098853 2.703031 3.818206 1.101884 6.209116 4.856278 5.520925 3.751264 3.614032 6.202489 4.900001 3.448089 2.317895 3.706398 4.332751 1.768190 0.000000 2.198692 5.076968 4.051021 2.812692 4.998093 2.794489 4.268209 1.099513 6.496330 4.046417 4.768847 3.437963 2.484886 6.013431 5.083970 2.969346 2.747753 4.524198 4.886800 1.785307 1.786164 0.000000 5.270807 2.126523 3.975209 5.169380 2.692784 4.617971 3.403578 6.737521 1.101603 4.019061 4.448271 5.567018 6.035448 2.322918 3.266628 4.610674 5.440518 3.804639 3.606492 7.333920 7.086412 7.184579 0.000000 5.053507 2.127270 4.577336 5.439289 3.409874 4.054028 2.680608 6.384991 1.101594 4.468903 5.364828 5.975342 6.314223 3.583387 3.861669 4.188860 4.571045 3.149388 2.352169 7.146926 6.480516 6.835795 1.768521 0.000000 4.758374 2.198577 4.265725 5.017636 2.785758 4.257038 2.782272 6.175927 1.099533 4.594264 4.927573 5.226574 6.051212 2.899819 2.769319 4.674956 4.933865 2.673258 3.003666 6.706212 6.324792 6.846805 1.785656 1.784803 0.000000 2.9081486 1.1346845 0.8907511 -9.90208 -9.90026 -9.89790 -9.88402 -0.83154 -0.80748 -0.69497 -0.65963 -0.61657 -0.58440 -0.57063 -0.50347 -0.48952 -0.43238 -0.41952 -0.40691 -0.39436 -0.38057 -0.36310 -0.35959 -0.34880 -0.33898 -0.33640 -0.31434 -0.29916 -0.28786 -0.28352 -0.27842 -0.27145 -0.15695 -0.14960 0.07392 0.07949 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15952 0.83077 0.84139 0.75777 0.91203 0.89650 1.16756 0.07939 0.06079 0.36745 1.15957 0.83070 0.84588 0.76570 0.88466 0.89175 1.18623 0.04572 0.05899 0.41057 1.17428 0.81417 0.72529 0.62530 0.85498 0.90998 0.90188 0.03955 0.19472 0.17442 1.17437 0.81421 0.73404 0.61427 0.90356 0.78664 0.92723 0.12782 0.08193 0.23401 1.17436 0.81420 0.73282 0.63806 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0 112.0883 AuxInfo=1/0/N:8,9,3,4,5,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.184940 0.000000 2.535259 2.517569 0.000000 1.478879 3.380244 1.545076 0.000000 2.958076 1.488394 1.545804 2.613678 0.000000 1.481637 2.551716 2.909576 2.510243 3.037750 0.000000 2.518375 1.481347 3.152422 3.346633 2.497615 1.543924 0.000000 1.472142 4.615451 3.838729 2.443005 4.399896 2.491579 3.726553 0.000000 4.517468 1.478142 3.808918 4.770653 2.459646 3.845267 2.434184 5.901609 0.000000 2.993219 2.555534 1.105752 2.195740 2.146125 2.905910 3.220336 4.260851 3.870930 0.000000 3.431741 3.408848 1.107614 2.151621 2.180441 3.995870 4.213579 4.586039 4.515681 1.775934 0.000000 2.093796 4.080844 2.184096 1.109762 3.039126 3.405448 4.095068 2.694793 5.335758 3.081561 2.367109 0.000000 2.161325 4.181009 2.172419 1.123134 3.533939 2.995176 4.109711 2.671358 5.629096 2.405986 2.561616 1.787475 0.000000 4.042227 2.091672 2.169446 3.499955 1.106808 4.086697 3.404036 5.471009 2.525225 2.616969 2.343780 3.806091 4.323910 0.000000 2.870859 2.171861 2.196849 2.726441 1.118642 3.289154 2.741311 4.168828 2.882667 3.063790 2.692624 2.802482 3.808711 1.792284 0.000000 2.174325 2.774674 2.838607 2.677565 3.296815 1.114970 2.187977 3.106609 4.132264 2.429617 3.879372 3.745042 2.818704 4.215187 3.852297 0.000000 2.102468 3.450316 3.995753 3.384853 4.081091 1.106679 2.142606 2.491634 4.566205 3.964498 5.066286 4.184864 3.738693 5.134822 4.205732 1.781789 0.000000 2.669254 2.162285 3.699380 3.680477 2.844188 2.154663 1.120797 3.692890 2.732490 4.040204 4.681755 4.176767 4.588610 3.748060 2.632709 3.088784 2.484177 0.000000 3.444094 2.094884 4.076192 4.331700 3.420766 2.168141 1.109701 4.491870 2.610372 3.915992 5.140281 5.154595 4.965237 4.179882 3.767811 2.547162 2.378491 1.799948 0.000000 2.116182 5.217976 4.132542 2.648347 4.720034 3.427199 4.492508 1.106543 6.458323 4.756078 4.670072 2.425872 2.912718 5.723091 4.303262 4.056094 3.544159 4.306292 5.368953 0.000000 2.124058 4.918758 4.653954 3.399290 4.944086 2.707967 3.770696 1.104602 6.059753 5.041454 5.492814 3.651674 3.725801 6.043595 4.626113 3.501202 2.291773 3.543930 4.374941 1.785323 0.000000 2.180791 5.205645 4.212122 2.809641 5.043758 2.896395 4.351857 1.120791 6.579716 4.418478 4.911684 3.208747 2.568684 6.084322 5.001089 3.149187 2.804215 4.533701 4.993692 1.793868 1.801799 0.000000 5.228571 2.124172 3.982463 5.199212 2.680531 4.664110 3.393384 6.670525 1.105028 3.994493 4.463628 5.716370 6.008948 2.269724 3.247421 4.792079 5.491374 3.761343 3.602703 7.160617 6.950821 7.305266 0.000000 5.050841 2.122602 4.600535 5.479448 3.412425 4.094163 2.653938 6.358724 1.105568 4.466682 5.396347 6.160338 6.249355 3.548042 3.880342 4.297702 4.628194 3.048861 2.342449 7.045031 6.393611 6.964271 1.788183 0.000000 4.716698 2.183542 4.312383 5.092933 2.818374 4.245355 2.780094 6.009873 1.120325 4.613974 4.972390 5.474295 6.074050 2.917608 2.799987 4.773508 4.869019 2.605473 3.062475 6.451869 6.061873 6.832020 1.800004 1.796888 0.000000 2.8095654 1.1412770 0.8940297 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= 121 121 122 122 122 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3661 LenP2D= 13097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.20D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -385.076879146426 -385.133794202112 -0.056915055687 -385.256914737570 -0.123120535458 -385.257677205914 -0.000762468344 -385.260655646895 -0.002978440981 -385.260689942125 -0.000034295230 -385.260696118793 -0.000006176668 -385.260668454730 0.000027664063 -385.260668626559 -0.000000171829 -385.260668617575 0.000000008984 -385.260668653481 -0.000000035905 -385.260668654082 -0.000000000602 -385.260668654115 -0.000000000033 -385.260668654132 -0.000000000017 -385.260668654 14 3.832813725604e+02 -1.896956785615e+03 6.275544005417e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29230286. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20776885e-01 -4.89531709e-02 6.76939883e-04 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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012988291 0.002240489 -0.018701475 -0.009633728 0.004819645 0.018255921 0.002634872 -0.004221392 -0.002140081 0.002976207 -0.002159712 0.011933817 -0.005172303 0.000597537 -0.011821567 -0.000796445 0.003977891 0.011480996 -0.005934588 0.000214997 -0.017316892 -0.008724584 0.001350736 0.016703970 0.003110108 -0.002140947 -0.015005751 -0.002613993 -0.000729897 0.004342818 0.003116634 -0.000672209 0.001714372 0.000027418 -0.002408158 -0.003996986 0.002376532 0.001663878 -0.002916645 0.000382229 0.004392859 -0.001318675 0.000477657 0.001714050 0.003376564 -0.001005320 0.001320708 -0.000221427 0.001732813 -0.003687288 0.003724644 0.002398171 -0.001627070 0.001203253 -0.002393445 -0.003070164 -0.000488256 0.001705803 -0.002526473 0.000780110 0.000370106 0.002417953 -0.000314525 0.002428211 -0.002895126 -0.010273425 -0.001208431 -0.002601565 0.000484981 -0.000072821 0.002893842 -0.000238320 0.000830603 0.001135417 0.010752579 0.018701475 0.006161514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -385.267157521963 -385.267364560901 -0.000207038938 -385.267364266003 0.000000294898 -385.267365554628 -0.000001288625 -385.267417383018 -0.000051828390 -385.267417650419 -0.000000267401 -385.267417631149 0.000000019269 -385.267417676602 -0.000000045453 -385.267417676961 -0.000000000358 -385.267417677012 -0.000000000051 -385.267417677003 0.000000000009 -385.267417677 11 3.832323547377e+02 -1.895871631248e+03 6.270029480440e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29230135. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.975881 -13.975655 -9.909930 -9.909165 -9.905349 -9.904525 -9.904057 -9.901112 -9.883047 -0.834780 -0.812887 -0.693562 -0.662493 -0.618434 -0.588975 -0.571255 -0.497938 -0.491264 -0.432521 -0.422692 -0.406656 -0.395331 -0.381700 -0.367448 -0.358622 -0.348997 -0.341090 -0.334631 -0.307424 -0.299072 -0.296285 -0.288760 -0.281479 -0.274208 -0.149935 -0.146479 0.078416 0.081502 0.101562 0.108639 0.117145 0.119239 0.130516 0.131683 0.145614 0.147658 0.156326 0.166005 0.169113 0.175079 0.183533 0.187103 0.189390 0.200439 0.205663 0.213436 0.223491 0.236807 0.246820 0.250582 0.266525 0.274534 0.278219 0.292658 0.307706 0.335700 0.348131 0.352359 0.355216 0.362842 0.375868 0.385745 0.398028 0.409452 0.434293 0.444423 0.464606 0.484105 0.499450 0.503269 0.560916 0.582536 0.651623 0.728364 0.757301 0.795703 0.814419 0.859182 0.872593 0.907885 0.921505 0.940507 0.958140 0.989436 0.999055 1.021940 1.034526 1.054845 1.086028 1.106095 1.116085 1.136870 1.146369 1.152121 1.165717 1.182511 1.222164 1.261282 1.267237 1.376793 1.440870 1.554743 1.590416 22.486751 22.559005 22.575573 22.598258 22.619413 22.661974 22.693352 31.532271 31.552505 22.049672 22.049700 15.958290 15.959075 15.958816 15.957926 15.958079 15.957667 15.957091 1.683006 1.800688 1.418924 1.453649 1.471784 1.484273 1.479289 1.358328 1.429101 1.098354 1.051501 1.117661 1.029771 1.328960 1.099449 1.121088 1.031896 1.089179 1.111827 1.155087 1.337801 1.340945 1.407244 1.233414 1.343707 1.650487 1.682448 1.191056 1.009683 1.128616 1.446144 1.269506 1.127423 1.170105 1.385842 1.303432 1.234971 1.232518 1.141595 1.195528 1.279292 1.238550 1.120593 1.125643 1.252999 1.221665 1.296766 1.366873 1.356249 1.254898 1.323388 1.318462 1.320525 1.486164 1.369135 1.432045 1.972590 1.665076 1.727403 2.311563 1.787667 1.958976 1.781224 2.372488 2.000132 2.199414 2.185676 2.208761 2.388667 1.957901 1.932228 2.088068 1.721995 2.116309 2.292999 2.361070 2.400599 2.392069 3.001577 2.861600 2.738280 2.693809 3.017056 2.974045 3.035072 2.922024 2.748508 2.551605 2.614088 2.610505 2.632117 2.679271 2.624438 2.805016 2.623998 2.697949 2.677299 2.613921 2.622139 2.836647 2.918540 3.124782 4.071029 3.532960 57.401289 57.392220 57.406011 57.402126 57.396091 57.382940 57.385238 80.073793 80.071688 3.832323547377D+02 PT561.100S Fri Feb 9 06:25:14 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C H H H H H H H H H H H H H H H H -0.073159 -0.079779 -0.414565 -0.398069 -0.358103 -0.390738 -0.345475 -0.651538 -0.638463 0.222334 0.207793 0.216527 0.191779 0.199891 0.201418 0.214311 0.206751 0.204638 0.187904 0.226912 0.227331 0.199216 0.222740 0.222885 0.197457 0.00000 -9.90452 -9.90406 -9.90111 -9.88305 -0.83478 -0.81289 -0.69356 -0.66249 -0.61843 -0.58898 -0.57125 -0.49794 -0.49126 -0.43252 -0.42269 -0.40666 -0.39533 -0.38170 -0.36745 -0.35862 -0.34900 -0.34109 -0.33463 -0.30742 -0.29907 -0.29628 -0.28876 -0.28148 -0.27421 -0.14993 -0.14648 0.07842 0.08150 0.10156 0.10864 0.11715 0.11924 0.13052 0.13168 0.14561 0.14766 0.15633 0.16600 0.16911 0.17508 0.18353 0.18710 0.18939 0.20044 0.20566 0.21344 0.22349 0.23681 0.24682 0.25058 0.26652 0.27453 0.27822 0.29266 0.30771 0.33570 0.34813 0.35236 0.35522 0.36284 0.37587 0.38574 0.39803 0.40945 0.43429 0.44442 0.46461 0.48411 0.49945 0.50327 0.56092 0.58254 0.65162 0.72836 0.75730 0.79570 0.81442 0.85918 0.87259 0.90789 0.92150 0.94051 0.95814 0.98944 0.99906 1.02194 1.03453 1.05485 1.08603 1.10609 1.11608 1.13687 1.14637 1.15212 1.16572 1.18251 1.22216 1.26128 1.26724 1.37679 1.44087 1.55474 1.59042 22.48675 22.55900 22.57557 22.59826 22.61941 22.66197 22.69335 31.53227 31.55251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.97588 -13.97566 -9.90993 -9.90917 -9.90535 -9.90452 -9.90406 -9.90111 -9.88305 -0.83478 -0.81289 -0.69356 -0.66249 -0.61843 -0.58898 -0.57125 -0.49794 -0.49126 -0.43252 -0.42269 -0.40666 -0.39533 -0.38170 -0.36745 -0.35862 -0.34900 -0.34109 -0.33463 -0.30742 -0.29907 -0.29628 -0.28876 -0.28148 -0.27421 -0.14993 -0.14648 0.07842 0.08150 0.10156 0.10864 0.11715 0.11924 0.13052 0.13168 0.14561 0.14766 0.15633 0.16600 0.16911 0.17508 0.18353 0.18710 0.18939 0.20044 0.20566 0.21344 0.22349 0.23681 0.24682 0.25058 0.26652 0.27453 0.27822 0.29266 0.30771 0.33570 0.34813 0.35236 0.35522 0.36284 0.37587 0.38574 0.39803 0.40945 0.43429 0.44442 0.46461 0.48411 0.49945 0.50327 0.56092 0.58254 0.65162 0.72836 0.75730 0.79570 0.81442 0.85918 0.87259 0.90789 0.92150 0.94051 0.95814 0.98944 0.99906 1.02194 1.03453 1.05485 1.08603 1.10609 1.11608 1.13687 1.14637 1.15212 1.16572 1.18251 1.22216 1.26128 1.26724 1.37679 1.44087 1.55474 1.59042 22.48675 22.55900 22.57557 22.59826 22.61941 22.66197 22.69335 31.53227 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15933 0.83102 0.82664 0.71498 0.95081 0.89905 1.17962 0.11325 0.04509 0.35621 1.15942 0.83089 0.83503 0.73325 0.89559 0.90595 1.20351 0.04159 0.05789 0.41041 1.17430 0.81417 0.72543 0.62703 0.85130 0.90510 0.90536 0.04856 0.18436 0.18211 1.17437 0.81423 0.73356 0.61087 0.89908 0.79292 0.92568 0.12344 0.07293 0.22640 1.17436 0.81422 0.73218 0.63634 0.90678 0.81939 0.89499 0.11480 0.07279 0.17838 1.17434 0.81419 0.73223 0.63945 0.86736 0.88038 0.88107 0.06580 0.14295 0.18286 1.17437 0.81416 0.73497 0.61330 0.85905 0.83572 0.92519 0.04418 0.13091 0.18562 1.17430 0.81434 0.73515 0.68495 0.80977 0.93236 0.93070 0.10510 0.22007 0.22205 1.17430 0.81432 0.73487 0.68349 0.81746 0.93747 0.91722 0.10717 0.22943 0.20855 0.51162 0.26596 0.51339 0.28420 0.51703 0.27142 0.51236 0.30618 0.51732 0.29338 0.50983 0.29257 0.51167 0.28405 0.51551 0.28478 0.50879 0.31099 0.51540 0.29669 0.51333 0.26530 0.51421 0.26418 0.50945 0.30204 0.51384 0.26580 0.51364 0.26704 0.50905 0.30280 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C H H H H H H H H H H H H H H H H -0.076007 -0.073544 -0.417715 -0.373488 -0.344225 -0.380649 -0.317479 -0.628788 -0.624280 0.222426 0.202409 0.211543 0.181456 0.189296 0.197604 0.204283 0.199706 0.180219 0.187912 0.221366 0.221609 0.188507 0.220363 0.219325 0.188153 0.00000 1.72942694e-01 3.10981406e-02 5.79584325e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4396 0.0790 0.1473 0.4703 -54.9825 -54.2597 -59.8590 0.1914 -1.6584 -0.8941 1.3846 2.1074 -3.4919 0.1914 -1.6584 -0.8941 -2.8990 0.8744 0.1111 -1.1028 1.2172 4.7101 2.6315 -0.4591 -0.3621 0.4254 -1221.9488 -496.7937 -161.6251 12.7950 20.3321 13.8540 -7.2145 8.9570 -1.5688 -282.9020 -240.8162 -114.1535 -4.4619 10.0807 -0.5013 0 -385.2674177 5.43E-9 9.223E-5 1.0293903,1.5667707,-2.5961609,0.1422734,-1.2329945,-0.6647121 C01 [X(C7H16N2)] 0.1729427 0.0310981 0.0579584 @ 0.000016518 -0.000038724 0.000267439 -0.000034693 0.000031311 -0.000180377 -0.000038722 -0.000072128 -0.000106485 0.000122671 -0.000213412 -0.000060067 -0.000012760 -0.000199200 0.000184466 -0.000193869 0.000272021 -0.000312278 0.000156449 0.000184754 0.000058947 0.000062237 0.000145483 -0.000017696 -0.000121766 -0.000012982 -0.000019278 -0.000001631 0.000001361 0.000049312 -0.000011978 -0.000016873 0.000009879 -0.000056419 0.000000374 -0.000018177 -0.000032968 0.000047680 0.000033526 0.000036762 0.000007136 -0.000027750 0.000022977 0.000063929 -0.000045708 0.000029897 -0.000059206 0.000111579 0.000090174 -0.000055965 0.000012451 0.000007223 -0.000035266 0.000011044 -0.000000424 -0.000053690 0.000038843 -0.000064703 -0.000002180 -0.000019629 -0.000005278 0.000029020 0.000007560 0.000004027 -0.000011270 -0.000018010 0.000004705 -0.000007442 -0.000000088 0.000013581 -0.000009721 -0.000000433 0.000007988 0.000004989 0.000040932 112.0883 AuxInfo=1/0/N:8,9,3,4,5,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000251476 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:8,9,3,4,5,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21393.inp" -scrdir="/scratch/" chk=000251476-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 000251476 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 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000345 0.000092 0.014283 0.005461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.490178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.3689117747 122 280 122 36 36 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,3,4,5,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.184940 0.000000 2.535259 2.517568 0.000000 1.478879 3.380245 1.545076 0.000000 2.958076 1.488394 1.545805 2.613679 0.000000 1.481637 2.551716 2.909576 2.510244 3.037750 0.000000 2.518374 1.481347 3.152421 3.346633 2.497614 1.543924 0.000000 1.472142 4.615451 3.838729 2.443005 4.399896 2.491579 3.726552 0.000000 4.517467 1.478142 3.808917 4.770653 2.459645 3.845267 2.434184 5.901609 0.000000 2.993219 2.555534 1.105753 2.195740 2.146126 2.905910 3.220336 4.260851 3.870929 0.000000 3.431741 3.408848 1.107614 2.151621 2.180441 3.995870 4.213578 4.586039 4.515680 1.775934 0.000000 2.093795 4.080844 2.184096 1.109762 3.039126 3.405448 4.095068 2.694793 5.335757 3.081561 2.367109 0.000000 2.161325 4.181008 2.172419 1.123133 3.533939 2.995175 4.109710 2.671358 5.629095 2.405987 2.561616 1.787475 0.000000 4.042228 2.091672 2.169446 3.499956 1.106808 4.086697 3.404036 5.471010 2.525224 2.616969 2.343780 3.806091 4.323910 0.000000 2.870859 2.171862 2.196849 2.726441 1.118642 3.289154 2.741311 4.168828 2.882667 3.063791 2.692623 2.802481 3.808710 1.792284 0.000000 2.174325 2.774673 2.838607 2.677565 3.296816 1.114971 2.187977 3.106609 4.132263 2.429616 3.879371 3.745042 2.818704 4.215187 3.852297 0.000000 2.102468 3.450316 3.995753 3.384853 4.081091 1.106679 2.142606 2.491633 4.566204 3.964497 5.066285 4.184864 3.738692 5.134822 4.205731 1.781789 0.000000 2.669255 2.162286 3.699380 3.680478 2.844188 2.154663 1.120798 3.692890 2.732490 4.040204 4.681755 4.176767 4.588609 3.748060 2.632709 3.088784 2.484177 0.000000 3.444094 2.094884 4.076192 4.331701 3.420766 2.168141 1.109701 4.491870 2.610372 3.915992 5.140280 5.154595 4.965237 4.179882 3.767811 2.547162 2.378491 1.799949 0.000000 2.116182 5.217975 4.132541 2.648346 4.720034 3.427198 4.492507 1.106543 6.458322 4.756078 4.670071 2.425871 2.912718 5.723091 4.303262 4.056094 3.544158 4.306291 5.368953 0.000000 2.124059 4.918759 4.653955 3.399290 4.944087 2.707967 3.770696 1.104602 6.059753 5.041454 5.492814 3.651675 3.725801 6.043596 4.626114 3.501202 2.291774 3.543930 4.374942 1.785323 0.000000 2.180790 5.205645 4.212122 2.809641 5.043758 2.896395 4.351857 1.120791 6.579715 4.418478 4.911683 3.208747 2.568683 6.084322 5.001089 3.149187 2.804215 4.533701 4.993692 1.793867 1.801799 0.000000 5.228571 2.124172 3.982462 5.199213 2.680531 4.664110 3.393384 6.670525 1.105028 3.994493 4.463628 5.716370 6.008948 2.269724 3.247422 4.792078 5.491373 3.761343 3.602703 7.160617 6.950821 7.305265 0.000000 5.050842 2.122603 4.600535 5.479449 3.412425 4.094163 2.653938 6.358724 1.105569 4.466682 5.396347 6.160338 6.249355 3.548042 3.880343 4.297702 4.628194 3.048861 2.342449 7.045031 6.393612 6.964272 1.788183 0.000000 4.716698 2.183543 4.312383 5.092933 2.818374 4.245355 2.780094 6.009873 1.120325 4.613974 4.972390 5.474295 6.074050 2.917607 2.799987 4.773508 4.869019 2.605474 3.062476 6.451869 6.061873 6.832020 1.800004 1.796889 0.000000 C7H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,3,4,5,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)/rA:25NNCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2s6;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8095654 1.1412770 0.8940298 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= 3741 NPrTT= 18382 LenC2= 3661 LenP2D= 13097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.20D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -385.084277871601 -385.137710994245 -0.053433122644 -385.262322426831 -0.124611432586 -385.264197760812 -0.001875333981 -385.267288192956 -0.003090432144 -385.267318007123 -0.000029814167 -385.267323751875 -0.000005744751 -385.267427120508 -0.000103368634 -385.267427409576 -0.000000289067 -385.267427396153 0.000000013422 -385.267427437870 -0.000000041717 -385.267427438624 -0.000000000754 -385.267427438703 -0.000000000079 -385.267427438709 -0.000000000006 -385.267427439 14 3.832322859791e+02 -1.895871529417e+03 6.270029042247e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29230343. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29235078. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 7.83D+01 2.04D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 4.00D+00 3.28D-01. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 7.05D-03 8.99D-03. 75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 8.11D-07 8.64D-05. 30 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 3.93D-11 6.29D-07. 3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 1.18D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 333 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.860 1.090 89.541 0.139 -0.670 73.508 138.771 1.810 139.253 -2.114 -1.551 125.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.200S Fri Feb 9 06:28:30 2018 -13.97588 -13.97566 -9.90993 -9.90917 -9.90535 -9.90452 -9.90406 -9.90111 -9.88305 -0.83478 -0.81289 -0.69356 -0.66249 -0.61843 -0.58898 -0.57126 -0.49794 -0.49126 -0.43252 -0.42269 -0.40666 -0.39533 -0.38170 -0.36745 -0.35862 -0.34900 -0.34109 -0.33463 -0.30742 -0.29907 -0.29628 -0.28876 -0.28148 -0.27421 -0.14994 -0.14648 0.07841 0.08150 0.10156 0.10864 0.11714 0.11924 0.13052 0.13168 0.14561 0.14766 0.15632 0.16600 0.16911 0.17508 0.18353 0.18710 0.18939 0.20044 0.20566 0.21344 0.22349 0.23681 0.24682 0.25058 0.26653 0.27453 0.27822 0.29266 0.30771 0.33570 0.34813 0.35235 0.35521 0.36284 0.37587 0.38574 0.39803 0.40945 0.43429 0.44442 0.46460 0.48410 0.49945 0.50326 0.56091 0.58254 0.65161 0.72836 0.75730 0.79570 0.81440 0.85918 0.87259 0.90789 0.92150 0.94051 0.95814 0.98943 0.99906 1.02194 1.03453 1.05484 1.08603 1.10609 1.11608 1.13687 1.14636 1.15212 1.16572 1.18251 1.22216 1.26128 1.26724 1.37679 1.44087 1.55475 1.59042 22.48675 22.55900 22.57557 22.59826 22.61941 22.66197 22.69335 31.53227 31.55250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C H H H H H H H H H H H H H H H H -0.076000 -0.073577 -0.417733 -0.373487 -0.344216 -0.380648 -0.317438 -0.628777 -0.624290 0.222436 0.202406 0.211546 0.181457 0.189299 0.197602 0.204278 0.199701 0.180219 0.187906 0.221359 0.221606 0.188501 0.220365 0.219325 0.188158 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.076000 -0.073577 0.007109 0.019517 0.042685 0.023331 0.050687 0.002690 0.003558 0.00000 1.71140600e-01 -3.54938492e-02 -6.06896214e-02 1.01859582e+02 1.08953909e+00 8.95409533e+01 1.38780618e-01 -6.70095571e-01 7.35078436e+01 -15.1929 -3.0235 -0.0007 -0.0005 -0.0003 25.8349 75.1565 112.2522 188.4073 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.0830 112.1634 188.3583 216.5503 226.0072 245.0727 290.8655 313.9355 319.6017 361.7462 401.8906 421.7699 529.5692 550.5511 690.0615 759.3175 843.7296 890.6219 913.7130 950.1646 988.5064 1020.3543 1045.7441 1071.3492 1087.3239 1098.7911 1115.7413 1118.5981 1140.9242 1147.5557 1193.5767 1202.6041 1246.4716 1250.5377 1279.1078 1303.4503 1323.4260 1345.8983 1353.0657 1357.9590 1373.5142 1378.5029 1428.1161 1432.1730 1449.6996 1455.9506 1461.0286 1463.3848 1469.5546 1473.3133 1481.6233 1483.4307 1490.6731 2819.0121 2844.1560 2844.9405 2853.9276 2877.2411 2913.0087 2971.4431 2988.9616 2990.8266 3005.6911 3011.1735 3020.4912 3028.8965 3050.8708 3068.5181 3070.3896 2.6830 2.2157 1.8807 1.2703 1.2499 1.7544 2.1020 3.2630 2.5195 1.9795 2.0658 2.6392 2.1919 2.1627 2.8248 3.0302 1.7081 1.8846 2.3309 2.1804 2.0484 1.7462 1.8937 1.8624 1.9503 1.7366 1.4404 1.7235 2.1872 1.9837 1.4197 1.4452 1.3648 2.3558 1.8323 1.3865 1.3404 1.2560 1.4293 1.3480 1.3662 1.3885 1.1612 1.1574 1.0810 1.0963 1.0549 1.0502 1.0790 1.1048 1.0742 1.0554 1.0840 1.0714 1.0591 1.0624 1.0640 1.0686 1.0681 1.0863 1.0636 1.0893 1.0719 1.0720 1.0877 1.0913 1.1005 1.0998 1.1006 0.0089 0.0164 0.0393 0.0351 0.0376 0.0621 0.1048 0.1895 0.1516 0.1526 0.1966 0.2766 0.3622 0.3862 0.7925 1.0294 0.7164 0.8808 1.1466 1.1598 1.1793 1.0711 1.2201 1.2595 1.3585 1.2353 1.0565 1.2706 1.6774 1.5391 1.1917 1.2314 1.2493 2.1706 1.7663 1.3879 1.3832 1.3405 1.5417 1.4646 1.5186 1.5545 1.3954 1.3987 1.3386 1.3692 1.3267 1.3251 1.3729 1.4129 1.3893 1.3684 1.4192 5.0163 5.0475 5.0661 5.1059 5.2124 5.3400 5.6513 5.5986 5.7410 5.7055 5.7270 5.8470 5.8990 6.0350 6.1012 6.1133 1.7594 0.5515 2.6990 0.3223 0.4315 0.8592 10.9107 1.2735 4.6593 1.8371 0.7051 0.0818 1.8079 1.3416 1.4863 13.6048 0.3434 0.9700 3.8163 10.3418 2.6573 8.8614 20.1357 28.0743 27.8077 11.1011 3.4914 11.8936 23.0013 18.1503 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