Gaussian 09 GINC-KIMIK2111 CBGUSER 000145718 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 88.0669 0 1 AuxInfo=1/0/N:6,7,3,4,5,2,1/E:(1,2)(3,4)/rA:19NNCCCCCHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7143.inp" -scrdir="/scratch/" chk=000145718.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 3 4 5 5 6 7 4 8 9 10 11 12 13 14 15 16 17 18 19 1.4545 1.4546 1.4616 1.4701 1.4649 1.4661 1.5008 1.0823 1.0819 1.0827 1.082 1.0987 1.1003 1.0959 1.0957 1.0961 1.0951 1.0964 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 5 6 1 1 4 4 8 1 1 3 3 10 1 1 1 2 2 12 2 2 2 14 14 15 2 2 2 17 17 18 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 6 7 7 8 9 8 9 9 10 11 10 11 11 2 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 110.5046 110.4616 110.1109 111.6331 109.6708 118.8761 115.6897 118.4172 117.8754 115.4002 115.5054 120.1194 117.7507 118.5706 114.7663 111.773 107.3556 113.9127 107.339 109.959 106.0968 110.5536 110.5855 112.2875 106.5051 108.3371 108.3643 111.5639 110.3753 112.1496 105.7148 108.7267 108.0457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 3 3 3 4 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 9 9 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 8 9 10 11 2 12 13 2 12 13 1 12 13 1 12 13 14 15 16 14 15 16 17 18 19 17 18 19 10 11 10 11 -4.6295 -148.6143 148.6099 4.1825 -179.8286 62.716 -54.4351 -112.9948 129.5497 12.3987 -178.5925 -61.1271 53.8594 59.3445 176.8099 -68.2037 176.5809 58.8748 -62.3009 -60.2013 -177.9074 60.917 -65.4138 177.3635 56.8349 172.2702 55.0475 -65.4811 -147.0896 -1.4495 -0.169 145.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2177 LenP2D= 8082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.55D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00737 0.00819 0.00834 0.01939 0.02484 0.03704 0.04056 0.04528 0.04663 0.05261 0.06782 0.07013 0.07076 0.07518 0.07677 0.10079 0.12052 0.12199 0.13244 0.14226 0.15428 0.16000 0.16001 0.16006 0.16040 0.16134 0.16771 0.18034 0.18233 0.18898 0.22203 0.29456 0.32068 0.33721 0.33926 0.34067 0.34102 0.34128 0.34149 0.34187 0.34276 0.35022 0.35221 0.35677 0.35747 0.35775 0.36076 0.36114 0.36315 0.41627 RFO step: Lambda=-1.94350936D-07. 1 2 0.00103210 0.00000056 0.00000063 0.00000049 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 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 2.85337 2.85942 2.81504 2.77522 2.78473 2.78431 2.87014 2.07877 2.06764 2.06798 2.07819 2.09090 2.14899 2.08719 2.08887 2.11892 2.08194 2.08680 2.12055 1.99144 2.02620 1.95274 1.98479 1.97676 2.06281 2.01155 2.04050 2.10403 2.00622 2.01069 2.05928 2.09756 2.04388 2.01187 1.94631 1.87659 1.93253 1.88171 1.94548 1.87781 1.90979 1.91651 1.98668 1.88337 1.88064 1.88387 1.90968 1.90899 1.97835 1.88624 1.89482 1.88353 0.01719 -2.45139 2.51728 0.04469 -2.97121 1.25269 -0.79418 -1.79556 2.42834 0.38147 -2.96962 -0.91341 1.14381 1.04654 3.10275 -1.12322 3.03250 0.96836 -1.14568 -0.97950 -3.04364 1.12550 -1.03057 -3.09368 1.08693 2.99768 0.93458 -1.16800 -2.58448 0.00701 0.00020 2.59170 0.00013 0.00008 0.00013 0.00004 0.00005 0.00005 -0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00001 -0.00003 0.00001 0.00005 -0.00005 0.00005 -0.00004 -0.00001 -0.00006 0.00004 -0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00003 0.00037 -0.00008 0.00002 -0.00008 -0.00003 -0.00002 0.00010 0.00009 -0.00001 0.00002 0.00002 0.00005 0.00005 0.00004 0.00010 0.00005 0.00004 -0.00022 -0.00022 0.00003 -0.00022 0.00006 0.00051 -0.00034 0.00065 -0.00045 -0.00024 -0.00010 0.00042 -0.00044 0.00062 -0.00028 -0.00023 0.00001 0.00000 0.00011 0.00001 0.00011 0.00004 -0.00007 0.00002 -0.00008 0.00010 -0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00009 0.00006 -0.00074 -0.00054 0.00065 0.00071 -0.00027 -0.00028 -0.00043 -0.00041 -0.00042 -0.00057 0.00061 0.00056 0.00077 0.00068 0.00064 0.00084 -0.00018 -0.00006 -0.00001 -0.00040 -0.00028 -0.00023 -0.00090 -0.00092 -0.00102 -0.00081 -0.00082 -0.00093 0.00041 0.00013 0.00027 -0.00002 0.00052 0.00032 0.00028 0.00007 0.00010 0.00013 -0.00028 -0.00003 0.00000 -0.00001 -0.00004 -0.00012 -0.00005 -0.00006 -0.00005 -0.00002 -0.00010 -0.00011 0.00006 -0.00011 -0.00021 0.00019 0.00005 0.00008 0.00010 -0.00003 0.00020 -0.00029 -0.00002 -0.00038 -0.00006 0.00003 0.00020 0.00002 0.00022 -0.00033 -0.00031 0.00011 0.00014 0.00017 -0.00009 -0.00001 0.00007 0.00014 -0.00010 0.00001 -0.00004 0.00002 -0.00008 0.00017 0.00001 -0.00006 -0.00052 -0.00060 -0.00013 0.00048 0.00010 0.00005 0.00021 -0.00032 -0.00038 -0.00021 0.00097 0.00076 0.00111 0.00063 0.00042 0.00077 -0.00026 -0.00036 -0.00040 0.00006 -0.00004 -0.00009 -0.00009 -0.00029 -0.00017 -0.00049 -0.00068 -0.00056 -0.00034 0.00016 -0.00054 -0.00005 0.00044 0.00035 0.00065 -0.00001 0.00012 0.00006 -0.00032 -0.00005 0.00010 0.00008 -0.00005 -0.00010 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00006 0.00009 -0.00032 -0.00043 0.00023 -0.00017 0.00014 0.00062 -0.00037 0.00085 -0.00074 -0.00026 -0.00049 0.00036 -0.00041 0.00081 -0.00026 -0.00001 -0.00031 -0.00031 0.00022 0.00015 0.00028 -0.00005 -0.00008 0.00008 0.00005 0.00000 0.00000 -0.00003 0.00008 -0.00011 0.00015 -0.00008 0.00000 -0.00126 -0.00114 0.00052 0.00119 -0.00017 -0.00024 -0.00022 -0.00073 -0.00080 -0.00078 0.00157 0.00132 0.00187 0.00131 0.00106 0.00162 -0.00043 -0.00042 -0.00042 -0.00034 -0.00033 -0.00032 -0.00099 -0.00120 -0.00119 -0.00129 -0.00151 -0.00149 0.00007 0.00028 -0.00027 -0.00006 2.85381 2.85977 2.81569 2.77521 2.78486 2.78437 2.86982 2.07872 2.06773 2.06806 2.07814 2.09080 2.14895 2.08718 2.08887 2.11894 2.08194 2.08674 2.12064 1.99112 2.02577 1.95297 1.98462 1.97691 2.06343 2.01118 2.04135 2.10329 2.00597 2.01020 2.05964 2.09715 2.04470 2.01161 1.94630 1.87628 1.93222 1.88193 1.94562 1.87808 1.90974 1.91643 1.98676 1.88343 1.88064 1.88386 1.90965 1.90907 1.97823 1.88639 1.89474 1.88353 0.01594 -2.45252 2.51780 0.04588 -2.97138 1.25245 -0.79440 -1.79629 2.42754 0.38069 -2.96804 -0.91209 1.14568 1.04785 3.10381 -1.12161 3.03206 0.96794 -1.14610 -0.97984 -3.04396 1.12518 -1.03156 -3.09488 1.08574 2.99639 0.93307 -1.16949 -2.58441 0.00729 -0.00007 2.59163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000032 0.003056 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.140373e-07 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 3 4 5 5 6 7 4 8 9 10 11 12 13 14 15 16 17 18 19 1.5099 1.5131 1.4897 1.4686 1.4736 1.4734 1.5188 1.1 1.0941 1.0943 1.0997 1.1065 1.1372 1.1045 1.1054 1.1213 1.1017 1.1043 1.1221 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 5 6 1 1 4 4 8 1 1 3 3 10 1 1 1 2 2 12 2 2 2 14 14 15 2 2 2 17 17 18 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 6 7 7 8 9 8 9 9 10 11 10 11 11 2 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 114.1011 116.0927 111.8838 113.7202 113.2602 118.1902 115.2532 116.9121 120.5518 114.948 115.2041 117.9881 120.1812 117.1059 115.2715 111.5155 107.5208 110.7257 107.814 111.4676 107.5904 109.4227 109.8078 113.8282 107.9092 107.7527 107.9377 109.4167 109.3769 113.3509 108.0735 108.5653 107.9184 -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 = -0.0001|-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 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 5 5 5 5 3 3 3 4 4 4 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 9 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 8 9 10 11 2 12 13 2 12 13 1 12 13 1 12 13 14 15 16 14 15 16 17 18 19 17 18 19 10 11 10 0.9851 -140.4542 144.2296 2.5605 -170.2376 71.7738 -45.5033 -102.878 139.1334 21.8563 -170.1465 -52.3343 65.5352 59.9623 177.7745 -64.356 173.7493 55.4831 -65.6429 -56.1213 -174.3875 64.4865 -59.0472 -177.2546 62.2767 171.7546 53.5472 -66.9215 -148.08 0.4017 0.0116 -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 88.0669 AuxInfo=1/0/N:6,7,3,4,5,2,1/E:(1,2)(3,4)/rA:19NNCCCCCHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.427310 0.000000 1.454454 3.711070 0.000000 1.454562 3.391498 1.500783 0.000000 1.461634 1.470148 2.396064 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15975 0.83027 0.87841 0.81034 0.87647 0.95890 1.10606 -0.00515 0.14735 0.29899 1.15943 0.83082 0.84060 0.72799 0.89409 0.90378 1.21220 0.04235 0.03700 0.39909 1.17419 0.81430 0.74884 0.58146 0.86437 0.89701 0.92765 0.12241 0.13017 0.17489 1.17420 0.81427 0.75141 0.56865 0.89781 0.88958 0.89922 0.16041 0.12873 0.18040 1.17436 0.81415 0.74367 0.62186 0.79750 0.91593 0.90790 0.01075 0.17864 0.19012 1.17425 0.81429 0.73509 0.67485 0.86435 0.92216 0.91314 0.15280 0.19843 0.18959 1.17424 0.81432 0.73436 0.68277 0.95939 0.80827 0.93343 0.23907 0.10014 0.20317 0.51996 0.25687 0.52047 0.23214 0.52146 0.23232 0.51939 0.25255 0.52145 0.23926 0.52171 0.32043 0.51609 0.25027 0.51706 0.25474 0.51830 0.29581 0.51503 0.22363 0.51646 0.26118 0.51851 0.30319 0.2527 -0.3067 -2.5563 2.5870 -40.8792 -41.7705 -48.4300 -0.4941 0.7037 0.4093 2.8140 1.9227 -4.7367 -0.4941 0.7037 0.4093 5.3684 -2.2943 2.4602 3.4127 0.0363 6.0778 4.6559 0.4275 4.2815 -0.6859 -850.9525 -248.3611 -108.6947 -4.2371 7.2602 5.0473 0.7299 -3.5617 -3.4024 -180.0688 -173.2641 -60.7277 2.0863 -5.2428 -1.6267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:6,7,3,4,5,2,1/E:(1,2)(3,4)/rA:19NNCCCCCHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.445503 0.000000 1.509938 3.804375 0.000000 1.513140 3.434729 1.518812 0.000000 1.489656 1.468583 2.517135 2.547832 0.000000 3.754950 1.473618 4.953955 4.741641 2.437526 0.000000 2.944203 1.473394 4.275448 3.365778 2.463431 2.461160 0.000000 2.249289 4.106034 1.100038 2.242613 2.666676 5.007612 4.711841 0.000000 2.210587 4.612929 1.094146 2.278901 3.403808 5.801272 5.110021 1.850024 0.000000 2.213012 4.081832 2.274975 1.094327 3.443760 5.487656 3.755416 3.165611 2.625145 0.000000 2.249631 3.518755 2.244613 1.099732 2.709831 4.648521 3.262243 2.517803 3.170979 1.853240 0.000000 2.106116 2.091697 2.837899 3.364535 1.106455 2.602199 3.395289 2.799957 3.543473 4.267140 3.636360 0.000000 2.170554 2.161562 2.696214 2.614655 1.137196 2.777715 2.800324 2.486084 3.744181 3.644149 2.333760 1.810517 0.000000 4.544083 2.115166 5.865199 5.513382 3.386462 1.104495 2.686098 6.024399 6.667562 6.128299 5.439620 3.593067 3.796584 0.000000 3.990864 2.120705 5.065353 5.176404 2.659188 1.105384 3.408969 5.027910 5.815584 5.983762 5.206296 2.337984 3.108078 1.786800 0.000000 4.220454 2.182639 5.226247 4.952225 2.806573 1.121284 2.825023 5.095388 6.185855 5.785115 4.614207 3.060968 2.675432 1.797893 1.800725 0.000000 2.584915 2.112802 3.886119 2.799675 2.712415 3.400144 1.101717 4.539333 4.587985 2.914079 2.921612 3.697402 3.168930 3.652687 4.215027 3.848217 0.000000 3.923768 2.114233 5.322580 4.412286 3.405660 2.665873 1.104286 5.787344 6.099931 4.679680 4.330580 4.198047 3.802479 2.414389 3.658595 3.111932 1.785525 0.000000 3.398056 2.177328 4.472275 3.441653 2.806262 2.837491 1.122146 4.732775 5.427844 3.920903 2.975065 3.807416 2.672522 3.169414 3.851951 2.746111 1.805608 1.800319 0.000000 5.7745672 1.5392217 1.3101726 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2211 NPrTT= 10914 LenC2= 2174 LenP2D= 8044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.89D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -306.578630749552 -306.624030765342 -0.045400015790 -306.707562787400 -0.083532022058 -306.708353306382 -0.000790518981 -306.710854744066 -0.002501437684 -306.710865811518 -0.000011067452 -306.710870696227 -0.000004884709 -306.710913699002 -0.000043002775 -306.710913748281 -0.000000049279 -306.710913769119 -0.000000020838 -306.710913776177 -0.000000007058 -306.710913776703 -0.000000000526 -306.710913776716 -0.000000000013 -306.710913776713 0.000000000003 -306.710913777 14 3.057449894219e+02 -1.364279179169e+03 4.262007400389e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10950341. IVT= 46412 IEndB= 46412 NGot= 2818572288 MDV= 2808555532 LenX= 2808555532 LenY= 2808546255 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.94029151e-02 -1.20649807e-01 -1.00571253e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033352773 -0.000248814 0.012993982 -0.001065676 0.002983020 0.003688443 0.028158969 -0.007832732 -0.002550110 0.025385506 0.025208449 -0.009349621 -0.022541127 -0.015556317 0.026183897 -0.002563801 -0.005948134 0.009334539 -0.000251773 0.005979663 0.011514751 0.000249679 -0.008176491 -0.007094587 0.006190108 -0.003434222 0.005734951 0.003658983 0.008191018 0.001093040 -0.004849921 0.000436458 -0.009202234 -0.002393707 -0.006172443 0.002656752 0.005525765 0.003443817 -0.019472173 -0.003686952 0.003857199 0.001926945 0.001801470 -0.006565368 0.000825184 -0.002132533 0.000489466 -0.015881949 0.006496058 -0.001077537 0.002041460 -0.006146478 -0.000516609 0.000757948 0.001518204 0.004939577 -0.015201219 0.033352773 0.010929734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -306.721966543717 -306.721988401476 -0.000021857759 -306.721987779654 0.000000621822 -306.721988837602 -0.000001057948 -306.721988852080 -0.000000014478 -306.721988857889 -0.000000005809 -306.721988858002 -0.000000000113 -306.721988858010 -0.000000000008 -306.721988858011 -0.000000000001 -306.721988858 9 3.051830811033e+02 -1.351905899391e+03 4.204373400523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10949367. IVT= 46412 IEndB= 46412 NGot= 2818572288 MDV= 2808555532 LenX= 2808555532 LenY= 2808546255 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 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 -13.998509 -13.984641 -9.944033 -9.923495 -9.922534 -9.909001 -9.902723 -0.882389 -0.828439 -0.661973 -0.633128 -0.564531 -0.553207 -0.513599 -0.447209 -0.432945 -0.419375 -0.401354 -0.372835 -0.351200 -0.337501 -0.332069 -0.329662 -0.318772 -0.284783 -0.277111 -0.184440 -0.155429 0.061000 0.068283 0.078734 0.094157 0.099026 0.114958 0.124856 0.137563 0.151054 0.156769 0.168022 0.175492 0.185399 0.195459 0.211739 0.215157 0.224352 0.234595 0.250739 0.258216 0.271782 0.291232 0.310408 0.316447 0.327753 0.341824 0.362784 0.369134 0.386079 0.396316 0.406197 0.413776 0.452494 0.497972 0.561336 0.621553 0.647177 0.698155 0.720291 0.830279 0.835811 0.892044 0.908016 0.928445 0.953761 0.979525 1.023626 1.034493 1.088712 1.102255 1.132892 1.137214 1.150170 1.193060 1.222667 1.256255 1.269230 1.443911 1.526581 22.460896 22.515134 22.587138 22.598432 22.601684 31.514403 31.533449 22.048458 22.049395 15.959518 15.957508 15.957082 15.957959 15.957818 1.717770 1.786810 1.581865 1.421068 1.604513 1.370291 1.419435 1.097264 1.152559 1.141105 1.096920 1.233994 1.156999 1.092143 1.100577 1.212595 1.169976 1.464301 1.519480 1.724246 1.639892 1.448805 1.464835 1.275463 1.229451 1.259473 1.438484 1.210056 1.268262 1.148181 1.146595 1.128313 1.382829 1.060990 1.292389 1.411097 1.365243 1.190490 1.029521 1.473778 1.348060 1.781385 1.497630 1.201954 1.366800 1.245717 1.600283 2.576665 1.925845 2.497296 2.708798 2.084581 1.751989 1.793295 1.875416 1.989643 2.164752 2.211168 2.197833 2.284279 2.614728 2.761066 2.922308 2.799777 2.990678 2.911967 2.638553 2.642949 2.568790 2.650588 2.584550 2.587809 2.577196 2.580101 2.530195 2.784353 2.743322 2.665355 4.114132 3.971837 57.399937 57.393190 57.396452 57.388450 57.390879 80.072311 80.073075 3.051830811033D+02 PT317.800S 2017-07-21T13:52:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C H H H H H H H H H H H H -0.061413 -0.047340 -0.435291 -0.464670 -0.354883 -0.638960 -0.649160 0.223170 0.247389 0.246215 0.228061 0.239294 0.157860 0.233637 0.228201 0.185889 0.261338 0.222363 0.178301 0.00000 -9.90900 -9.90272 -0.88239 -0.82844 -0.66197 -0.63313 -0.56453 -0.55321 -0.51360 -0.44721 -0.43294 -0.41937 -0.40135 -0.37284 -0.35120 -0.33750 -0.33207 -0.32966 -0.31877 -0.28478 -0.27711 -0.18444 -0.15543 0.06100 0.06828 0.07873 0.09416 0.09903 0.11496 0.12486 0.13756 0.15105 0.15677 0.16802 0.17549 0.18540 0.19546 0.21174 0.21516 0.22435 0.23459 0.25074 0.25822 0.27178 0.29123 0.31041 0.31645 0.32775 0.34182 0.36278 0.36913 0.38608 0.39632 0.40620 0.41378 0.45249 0.49797 0.56134 0.62155 0.64718 0.69815 0.72029 0.83028 0.83581 0.89204 0.90802 0.92844 0.95376 0.97953 1.02363 1.03449 1.08871 1.10225 1.13289 1.13721 1.15017 1.19306 1.22267 1.25626 1.26923 1.44391 1.52658 22.46090 22.51513 22.58714 22.59843 22.60168 31.51440 31.53345 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 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 -13.99851 -13.98464 -9.94403 -9.92350 -9.92253 -9.90900 -9.90272 -0.88239 -0.82844 -0.66197 -0.63313 -0.56453 -0.55321 -0.51360 -0.44721 -0.43294 -0.41937 -0.40135 -0.37284 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15988 0.83024 0.87873 0.83961 0.85074 0.92379 1.11079 0.01303 0.15917 0.34301 1.15938 0.83094 0.83478 0.70969 0.89189 0.89648 1.23060 0.05030 0.04056 0.42043 1.17429 0.81433 0.74721 0.60077 0.83506 0.88493 0.92384 0.12555 0.11659 0.18549 1.17431 0.81430 0.74956 0.59399 0.86728 0.86815 0.90514 0.15979 0.10484 0.18509 1.17443 0.81422 0.74297 0.63191 0.78864 0.90500 0.89294 0.01445 0.16260 0.19761 1.17430 0.81436 0.73362 0.68279 0.84558 0.91065 0.91803 0.13909 0.19360 0.20461 1.17429 0.81436 0.73301 0.69163 0.95724 0.79811 0.92233 0.23340 0.09621 0.20445 0.51229 0.27724 0.51458 0.24524 0.51509 0.24252 0.51199 0.27353 0.51676 0.24904 0.50748 0.35046 0.51286 0.26043 0.51297 0.26272 0.50868 0.30712 0.51299 0.23005 0.51327 0.26641 0.50820 0.31712 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C H H H H H H H H H H H H -0.108983 -0.065045 -0.408070 -0.422441 -0.324769 -0.616623 -0.625010 0.210468 0.240183 0.242389 0.214480 0.234193 0.142055 0.226717 0.224309 0.184197 0.256960 0.220315 0.174677 0.00000 6.01279990e-02 -7.13098117e-02 -9.29175110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1528 -0.1813 -2.3617 2.3736 -40.7300 -41.6498 -48.4446 -0.1160 0.2773 0.4275 2.8782 1.9583 -4.8365 -0.1160 0.2773 0.4275 4.7850 -1.0819 3.8651 3.3023 -0.5031 7.0962 4.4806 0.5205 5.2568 0.4004 -898.4983 -264.0901 -104.5942 -15.5168 2.1912 1.7558 2.6011 -8.4242 0.1176 -188.9079 -176.8652 -61.8611 3.7356 -5.8735 -2.8828 0 -306.7219889 4.569E-9 5.951E-5 2.1398354,1.4559549,-3.5957903,-0.0862449,0.2061845,0.31786 C01 [X(C5H12N2)] 0.060128 -0.0713098 -0.9291751 @ -0.000072004 0.000072911 0.000245424 0.000001994 -0.000004896 0.000045997 0.000032529 0.000000478 -0.000155350 0.000074100 -0.000078939 -0.000120585 -0.000106352 -0.000135024 -0.000105659 -0.000070808 -0.000043713 0.000003874 -0.000009343 0.000102279 0.000039621 0.000045777 -0.000026152 0.000037819 0.000008761 0.000029606 0.000028097 0.000002603 0.000001040 0.000027231 0.000007147 0.000047400 0.000015432 0.000023185 0.000042961 0.000012501 0.000017773 0.000032986 0.000013149 0.000014386 0.000008203 -0.000005670 0.000016298 0.000008941 -0.000001319 -0.000003013 -0.000001677 0.000000903 0.000000680 -0.000026671 -0.000018619 0.000009848 -0.000022525 -0.000031933 0.000006437 -0.000007209 -0.000030914 88.0669 AuxInfo=1/0/N:6,7,3,4,5,2,1/E:(1,2)(3,4)/rA:19NNCCCCCHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000145718 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.0669 0 1 AuxInfo=1/0/N:6,7,3,4,5,2,1/E:(1,2)(3,4)/rA:19NNCCCCCHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28788.inp" -scrdir="/scratch/" chk=000145718-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 000145718 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 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 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 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 (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| 0.000255 0.000060 0.007653 0.002752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.095859e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 319.5634887492 94 216 94 28 28 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:6,7,3,4,5,2,1/E:(1,2)(3,4)/rA:19NNCCCCCHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.445503 0.000000 1.509938 3.804374 0.000000 1.513140 3.434729 1.518812 0.000000 1.489656 1.468582 2.517136 2.547833 0.000000 3.754950 1.473618 4.953955 4.741642 2.437526 0.000000 2.944203 1.473395 4.275448 3.365779 2.463431 2.461159 0.000000 2.249289 4.106034 1.100038 2.242614 2.666677 5.007612 4.711842 0.000000 2.210587 4.612929 1.094146 2.278902 3.403809 5.801272 5.110022 1.850024 0.000000 2.213012 4.081831 2.274975 1.094326 3.443760 5.487656 3.755417 3.165612 2.625146 0.000000 2.249631 3.518755 2.244613 1.099732 2.709832 4.648522 3.262244 2.517804 3.170979 1.853240 0.000000 2.106116 2.091696 2.837899 3.364536 1.106454 2.602199 3.395289 2.799957 3.543473 4.267139 3.636360 0.000000 2.170554 2.161562 2.696214 2.614655 1.137196 2.777715 2.800324 2.486085 3.744182 3.644148 2.333761 1.810517 0.000000 4.544084 2.115167 5.865200 5.513383 3.386462 1.104495 2.686098 6.024400 6.667563 6.128300 5.439621 3.593067 3.796585 0.000000 3.990865 2.120705 5.065353 5.176405 2.659187 1.105384 3.408969 5.027910 5.815584 5.983762 5.206297 2.337984 3.108078 1.786800 0.000000 4.220455 2.182640 5.226247 4.952226 2.806573 1.121285 2.825024 5.095389 6.185856 5.785115 4.614208 3.060969 2.675432 1.797894 1.800725 0.000000 2.584915 2.112802 3.886119 2.799675 2.712415 3.400144 1.101717 4.539334 4.587986 2.914079 2.921613 3.697402 3.168930 3.652687 4.215027 3.848218 0.000000 3.923768 2.114234 5.322580 4.412286 3.405660 2.665873 1.104285 5.787344 6.099932 4.679679 4.330580 4.198046 3.802479 2.414390 3.658595 3.111932 1.785525 0.000000 3.398056 2.177329 4.472275 3.441653 2.806262 2.837491 1.122146 4.732776 5.427845 3.920903 2.975065 3.807416 2.672522 3.169415 3.851951 2.746111 1.805608 1.800319 0.000000 C5H12N2 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 88.0669 AuxInfo=1/0/N:6,7,3,4,5,2,1/E:(1,2)(3,4)/rA:19NNCCCCCHHHHHHHHHHHH/rB:;s1;s1s3;s1s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 5.7745672 1.5392217 1.3101726 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= 2211 NPrTT= 10914 LenC2= 2174 LenP2D= 8044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.89D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -306.600761877670 -306.641463186675 -0.040701309006 -306.718446544153 -0.076983357478 -306.719231022208 -0.000784478054 -306.721891041627 -0.002660019420 -306.721918835334 -0.000027793707 -306.721926087060 -0.000007251727 -306.721985041526 -0.000058954466 -306.721985073942 -0.000000032416 -306.721985109388 -0.000000035446 -306.721985114084 -0.000000004696 -306.721985114771 -0.000000000687 -306.721985114792 -0.000000000021 -306.721985114793 -0.000000000001 -306.721985115 14 3.051830823499e+02 -1.351905890055e+03 4.204373338409e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10949339. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10947590. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.08D-15 1.67D-09 XBig12= 6.73D+01 2.46D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.08D-15 1.67D-09 XBig12= 4.77D+00 4.27D-01. 57 vectors produced by pass 2 Test12= 3.08D-15 1.67D-09 XBig12= 1.51D-02 1.80D-02. 57 vectors produced by pass 3 Test12= 3.08D-15 1.67D-09 XBig12= 2.64D-06 2.04D-04. 21 vectors produced by pass 4 Test12= 3.08D-15 1.67D-09 XBig12= 6.66D-11 1.13D-06. 3 vectors produced by pass 5 Test12= 3.08D-15 1.67D-09 XBig12= 1.41D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 252 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.619 0.270 67.412 0.239 0.507 54.550 113.026 0.987 107.531 -2.040 2.099 93.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.500S 2017-07-21T13:54:57.000+02:00 -13.99851 -13.98464 -9.94403 -9.92350 -9.92253 -9.90900 -9.90272 -0.88239 -0.82844 -0.66197 -0.63313 -0.56453 -0.55321 -0.51360 -0.44721 -0.43294 -0.41938 -0.40135 -0.37284 -0.35120 -0.33750 -0.33207 -0.32966 -0.31877 -0.28478 -0.27711 -0.18444 -0.15543 0.06100 0.06828 0.07873 0.09416 0.09903 0.11496 0.12486 0.13756 0.15106 0.15677 0.16802 0.17549 0.18540 0.19546 0.21174 0.21516 0.22435 0.23459 0.25074 0.25822 0.27178 0.29123 0.31041 0.31645 0.32775 0.34182 0.36278 0.36914 0.38608 0.39632 0.40620 0.41378 0.45249 0.49797 0.56134 0.62155 0.64718 0.69815 0.72029 0.83027 0.83581 0.89204 0.90801 0.92844 0.95376 0.97952 1.02363 1.03449 1.08871 1.10225 1.13289 1.13721 1.15017 1.19306 1.22267 1.25626 1.26923 1.44392 1.52658 22.46090 22.51513 22.58714 22.59843 22.60168 31.51440 31.53345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C H H H H H H H H H H H H -0.108993 -0.065052 -0.408063 -0.422427 -0.324765 -0.616644 -0.624988 0.210462 0.240180 0.242389 0.214472 0.234196 0.142056 0.226723 0.224314 0.184201 0.256955 0.220310 0.174673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N C C C C C -0.108993 -0.065052 0.042579 0.034435 0.051488 0.018594 0.026950 0.00000 -4.14598167e-02 -6.04546673e-02 9.30969108e-01 8.16190611e+01 2.69842027e-01 6.74122382e+01 2.39333159e-01 5.06868689e-01 5.45504746e+01 -21.0622 -0.0007 -0.0005 0.0005 11.1519 18.5726 60.4172 98.5861 176.6958 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 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 60.1165 98.5733 176.6846 235.7624 240.7679 294.2955 332.4567 358.7113 402.8963 480.5450 725.7294 793.8385 812.7095 833.4102 972.7689 985.6354 1032.6412 1046.9443 1050.8563 1063.1682 1076.4396 1092.1574 1114.4297 1139.1603 1143.5677 1205.7074 1257.5720 1272.6350 1287.2823 1378.1426 1414.3892 1439.7218 1450.8737 1457.7146 1461.1229 1470.4102 1473.2079 1480.5778 1487.5894 2670.7472 2830.1900 2848.4553 3015.7648 3018.6146 3035.8767 3047.4700 3056.8956 3076.4800 3100.6647 3162.1953 3179.3676 2.6145 2.6225 2.5327 1.0933 1.1150 2.6762 2.5938 2.5422 2.0098 2.8368 2.8421 2.0058 2.8178 2.9527 1.1628 1.8697 1.4338 1.8371 1.8453 1.2773 1.3022 1.2816 1.5712 1.5280 1.5360 1.9427 3.7587 2.2890 1.7659 1.2596 1.1415 1.1615 1.0797 1.0764 1.0581 1.1340 1.0993 1.0596 1.0562 1.0689 1.0583 1.0581 1.0708 1.0851 1.0716 1.0512 1.0630 1.1008 1.0997 1.1131 1.1145 0.0056 0.0150 0.0466 0.0358 0.0381 0.1366 0.1689 0.1927 0.1922 0.3860 0.8819 0.7447 1.0966 1.2083 0.6483 1.0702 0.9008 1.1864 1.2006 0.8506 0.8890 0.9007 1.1497 1.1683 1.1835 1.6639 3.5023 2.1843 1.7241 1.4096 1.3454 1.4185 1.3390 1.3476 1.3310 1.4446 1.4057 1.3685 1.3771 4.4921 4.9945 5.0584 5.7378 5.8256 5.8188 5.7518 5.8523 6.1386 6.2292 6.5577 6.6374 2.6688 0.6267 2.6608 1.0598 0.4786 7.4226 1.0595 1.2242 5.5087 2.1964 13.8544 3.9963 1.1141 21.7730 2.3951 16.6491 29.0245 21.7173 61.5808 5.0035 11.1985 7.3321 18.0994 5.7557 4.4025 11.7413 49.7021 14.3376 1.5944 40.9247 3.6323 14.0148 3.8400 5.5922 18.0302 1.3483 6.4784 22.3237 22.7886 150.9018 80.9864 206.8590 44.5440 34.9835 39.6287 37.6367 33.8721 34.9399 26.1404 2.1385 40.0042 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.12 0.05 0.03 -0.04 -0.04 0.00 -0.01 -0.12 -0.02 -0.07 0.21 0.00 -0.01 -0.04 -0.01 0.01 0.14 0.00 -0.01 -0.19 -0.04 -0.19 -0.28 0.03 0.15 -0.20 0.00 0.05 0.38 -0.06 -0.29 0.27 -0.06 0.01 -0.12 0.04 -0.09 -0.04 0.02 -0.05 0.16 0.01 -0.03 0.27 -0.11 0.14 0.15 0.01 -0.08 -0.29 0.01 -0.04 -0.19 -0.06 0.12 -0.21 -0.01 -0.06 -0.07 -0.01 -0.01 -0.05 0.01 0.08 0.12 0.18 0.05 0.01 0.00 -0.12 -0.16 -0.02 0.07 0.11 -0.15 -0.02 0.02 0.06 0.10 0.13 -0.10 0.13 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