Gaussian 09 GINC-KIMIK2024 CBGUSER 000173854 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.17379999999997 0 1 AuxInfo=1/0/N:7,5,6,4,10,8,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.2/rA:24SiNN2CCCCC3C3C3HHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s2;s2s3;s3s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28858.inp" -scrdir="/scratch/" chk=000173854.chk nprocshared=4 mem=7500MB #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 000173854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 2 4 5 6 8 9 9 10 7 11 12 13 14 15 16 17 18 19 20 21 10 22 23 24 1.7942 1.8738 1.8766 1.8767 1.3316 1.3323 1.3146 1.3725 1.523 1.096 1.0962 1.094 1.0943 1.094 1.0942 1.0941 1.094 1.095 1.0953 1.095 1.3751 1.0822 1.0826 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 8 9 1 1 1 7 7 11 1 1 1 13 13 14 1 1 1 16 16 17 4 4 4 19 19 20 2 2 10 2 2 3 3 3 8 1 1 1 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 5 6 5 6 6 8 9 9 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 3 23 23 8 24 24 112.049 108.8522 108.8527 108.7649 108.7179 109.5793 124.1846 124.174 111.6413 104.7551 115.6051 108.8924 108.3464 108.7538 108.4857 106.371 110.9533 110.4051 111.0478 108.1123 108.303 107.9067 110.7264 110.6148 110.7099 108.2055 108.2656 108.2249 109.9939 111.5188 111.7712 107.707 107.7208 107.9622 102.7354 125.8594 131.4048 109.7035 125.7772 124.5188 111.1647 121.2875 127.5477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 9 9 1 1 8 8 10 10 9 9 1 1 1 11 11 11 12 12 12 2 2 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 8 9 8 9 8 9 7 11 12 7 11 12 7 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 10 22 10 22 3 23 3 23 2 23 8 24 19 20 21 19 20 21 19 20 21 3 24 3 24 -29.6611 150.3068 -149.9948 29.9731 90.6141 -89.418 -60.3791 62.3603 177.6595 60.0053 -177.2552 -61.956 179.2672 -57.9934 57.3059 55.815 175.6583 -64.6944 -66.5256 53.3177 172.965 174.7522 -65.4044 54.2428 58.9065 178.8562 -61.1807 -178.7817 -58.8321 61.1311 -60.0305 59.9192 179.8823 179.9641 -0.2281 -0.0074 179.8005 -179.9861 0.2611 -0.0147 -179.7675 0.0297 179.7863 -0.0353 -179.9514 -179.8986 -60.468 60.4914 57.2886 176.7192 -62.3214 -58.0117 61.4189 -177.6217 0.0263 179.9359 -179.7661 0.1435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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 24 24 24 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= 4278 NPrTT= 20754 LenC2= 4141 LenP2D= 14065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.29D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00429 0.00450 0.00689 0.01090 0.01167 0.02310 0.02405 0.02627 0.02940 0.03855 0.04260 0.04700 0.05076 0.05523 0.05558 0.05805 0.05925 0.06040 0.06096 0.06456 0.06545 0.08799 0.12307 0.14511 0.14826 0.15628 0.15908 0.15989 0.15997 0.16000 0.16005 0.16009 0.16026 0.16048 0.16140 0.16324 0.16448 0.20904 0.20997 0.21229 0.21732 0.24254 0.24930 0.26227 0.29633 0.30637 0.34104 0.34170 0.34212 0.34245 0.34282 0.34339 0.34347 0.34356 0.34387 0.34431 0.35035 0.35729 0.35975 0.36582 0.47110 0.48209 0.49924 0.58187 0.64620 RFO step: Lambda=-1.24133334D-07. 1 2 3 0.00125133 0.00000101 0.00000000 0.00000092 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.47706 3.61788 3.59528 3.59837 2.66503 2.65008 2.54742 2.65706 2.93009 2.09511 2.09639 2.08730 2.08912 2.08759 2.08735 2.08957 2.08825 2.08888 2.09020 2.08875 2.63796 2.05596 2.05501 2.05587 1.86576 1.85211 1.87330 1.96118 1.94707 1.95716 2.20362 2.24009 1.83931 1.83139 1.98735 1.89134 1.89045 1.91669 1.92378 1.84876 1.95062 1.91793 1.94482 1.87888 1.89015 1.87878 1.93328 1.93602 1.94141 1.88742 1.88254 1.88099 1.93984 1.94719 1.93940 1.87470 1.87965 1.87993 1.86282 2.13317 2.28719 1.96658 2.14218 2.17441 1.92468 2.11414 2.24436 -1.07491 2.04393 3.11182 -0.05253 1.01617 -2.14817 -1.02190 1.11639 3.11452 1.00313 3.14143 -1.14363 -3.06486 -0.92657 1.07156 1.04820 3.13297 -1.06926 -0.98503 1.09974 -3.10250 3.08838 -1.11004 0.97091 1.04200 3.13816 -1.05157 3.08039 -1.10663 0.98681 -0.98542 1.11074 -3.07899 3.12413 -0.02104 0.00104 3.13906 -3.12399 0.02091 -0.00142 -3.13971 0.00118 3.13939 -0.00047 -3.14114 3.11287 -1.07838 1.01989 0.98855 3.08049 -1.10443 -1.04186 1.05008 -3.13484 -0.00038 3.14020 -3.13796 0.00262 -0.00003 0.00003 0.00000 -0.00001 0.00012 0.00001 -0.00008 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00009 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00001 0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00054 -0.00081 -0.00056 -0.00083 -0.00052 -0.00079 -0.00008 -0.00011 -0.00009 -0.00006 -0.00009 -0.00007 -0.00003 -0.00006 -0.00003 0.00032 0.00033 0.00033 0.00030 0.00031 0.00031 0.00023 0.00024 0.00024 -0.00025 -0.00025 -0.00023 -0.00025 -0.00025 -0.00023 -0.00020 -0.00020 -0.00018 -0.00028 -0.00031 -0.00006 -0.00009 0.00030 0.00028 0.00008 0.00005 -0.00006 -0.00003 0.00002 0.00005 -0.00006 -0.00007 -0.00006 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 -0.00001 0.00006 0.00002 0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00007 -0.00006 -0.00004 0.00015 -0.00010 -0.00006 0.00004 0.00003 0.00000 0.00004 0.00004 -0.00007 -0.00001 0.00001 -0.00001 0.00009 -0.00019 0.00010 0.00001 0.00003 -0.00005 -0.00012 0.00002 0.00003 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00003 0.00007 -0.00003 -0.00001 0.00004 0.00004 0.00004 -0.00007 -0.00001 0.00057 0.00001 0.00059 0.00011 0.00070 -0.00128 -0.00124 -0.00127 -0.00123 -0.00119 -0.00122 -0.00127 -0.00123 -0.00126 0.00170 0.00164 0.00152 0.00171 0.00166 0.00154 0.00162 0.00156 0.00144 -0.00208 -0.00213 -0.00205 -0.00207 -0.00213 -0.00204 -0.00207 -0.00213 -0.00204 0.00058 0.00065 0.00010 0.00017 -0.00055 -0.00074 -0.00006 -0.00025 -0.00001 0.00019 0.00007 0.00003 0.00026 0.00025 0.00026 0.00019 0.00018 0.00019 0.00021 0.00020 0.00021 -0.00011 -0.00006 -0.00019 -0.00015 0.00006 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00007 -0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00007 -0.00013 -0.00002 0.00020 -0.00010 -0.00005 0.00002 0.00004 -0.00001 0.00003 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00010 -0.00018 0.00008 0.00001 0.00003 -0.00004 -0.00016 0.00004 0.00004 0.00002 0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00003 0.00004 0.00004 -0.00008 -0.00055 -0.00024 -0.00055 -0.00024 -0.00040 -0.00009 -0.00136 -0.00135 -0.00136 -0.00129 -0.00129 -0.00130 -0.00129 -0.00129 -0.00129 0.00202 0.00197 0.00185 0.00201 0.00197 0.00185 0.00185 0.00180 0.00169 -0.00232 -0.00238 -0.00227 -0.00232 -0.00238 -0.00227 -0.00228 -0.00233 -0.00222 0.00030 0.00034 0.00004 0.00009 -0.00024 -0.00046 0.00002 -0.00020 -0.00007 0.00015 0.00010 0.00008 0.00020 0.00018 0.00020 0.00017 0.00015 0.00017 0.00018 0.00016 0.00018 -0.00009 -0.00007 -0.00014 -0.00012 3.47713 3.61792 3.59529 3.59837 2.66501 2.65006 2.54749 2.65700 2.93009 2.09510 2.09641 2.08729 2.08916 2.08758 2.08736 2.08956 2.08825 2.08887 2.09020 2.08875 2.63799 2.05596 2.05503 2.05588 1.86573 1.85218 1.87317 1.96116 1.94727 1.95705 2.20356 2.24011 1.83935 1.83138 1.98738 1.89136 1.89042 1.91666 1.92378 1.84876 1.95073 1.91775 1.94490 1.87889 1.89018 1.87874 1.93313 1.93606 1.94145 1.88744 1.88256 1.88103 1.93981 1.94718 1.93941 1.87472 1.87966 1.87995 1.86278 2.13317 2.28723 1.96655 2.14219 2.17444 1.92472 2.11419 2.24428 -1.07546 2.04369 3.11126 -0.05277 1.01577 -2.14826 -1.02326 1.11504 3.11316 1.00184 3.14014 -1.14493 -3.06616 -0.92785 1.07026 1.05022 3.13494 -1.06741 -0.98302 1.10171 -3.10065 3.09022 -1.10823 0.97260 1.03968 3.13578 -1.05385 3.07807 -1.10901 0.98455 -0.98769 1.10841 -3.08122 3.12442 -0.02070 0.00108 3.13914 -3.12423 0.02045 -0.00140 -3.13991 0.00110 3.13955 -0.00037 -3.14105 3.11307 -1.07820 1.02009 0.98871 3.08064 -1.10426 -1.04168 1.05024 -3.13465 -0.00047 3.14013 -3.13810 0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000021 0.003877 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.093316e-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 R20 R21 R22 R23 R24 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 2 4 5 6 8 9 9 10 7 11 12 13 14 15 16 17 18 19 20 21 10 22 23 24 1.84 1.9145 1.9025 1.9042 1.4103 1.4024 1.348 1.4061 1.5505 1.1087 1.1094 1.1046 1.1055 1.1047 1.1046 1.1058 1.1051 1.1054 1.1061 1.1053 1.3959 1.088 1.0875 1.0879 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 4 4 5 1 1 8 9 1 1 1 7 7 11 1 1 1 13 13 14 1 1 1 16 16 17 4 4 4 19 19 20 2 2 10 2 2 3 3 3 8 1 1 1 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 4 5 6 5 6 6 8 9 9 10 7 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 3 23 23 8 24 24 106.8999 106.118 107.3321 112.3674 111.559 112.1368 126.2579 128.3478 105.3846 104.9309 113.8667 108.366 108.315 109.8181 110.2243 105.9259 111.7626 109.8894 111.43 107.6519 108.2976 107.6462 110.769 110.9257 111.2346 108.1412 107.8615 107.7728 111.1448 111.5659 111.1194 107.4126 107.6963 107.712 106.7316 122.2219 131.0461 112.6769 122.7382 124.5846 110.276 121.1314 128.5926 -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 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 4 4 5 5 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 9 9 1 1 8 8 10 10 9 9 1 1 1 11 11 11 12 12 12 2 2 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 7 7 7 7 7 7 7 7 7 10 10 10 8 9 8 9 8 9 7 11 12 7 11 12 7 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 10 22 10 22 3 23 3 23 2 23 8 24 19 20 21 19 20 21 19 20 21 3 24 3 -61.5876 117.1086 178.2939 -3.0099 58.2225 -123.0812 -58.5506 63.9647 178.449 57.4752 179.9905 -65.5252 -175.6038 -53.0884 61.3958 60.0573 179.506 -61.2644 -56.4382 63.0105 -177.7599 176.9509 -63.6004 55.6292 59.7024 179.8034 -60.2508 176.4935 -63.4055 56.5403 -56.4603 63.6408 -176.4134 178.9993 -1.2056 0.0597 179.8549 -178.9912 1.1981 -0.0815 -179.8922 0.0674 179.874 -0.0267 -179.9739 178.3542 -61.7866 58.4354 56.6397 176.4989 -63.2791 -59.6942 60.1651 -179.613 -0.0219 179.9202 -179.7921 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.17379999999997 AuxInfo=1/0/N:7,5,6,4,10,8,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.2/rA:24SiNN2CCCCC3C3C3HHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s2;s2s3;s3s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.794209 0.000000 3.893119 2.164289 0.000000 1.873795 3.042115 5.135126 0.000000 1.876561 2.986064 4.574245 3.048749 0.000000 1.876747 2.986225 4.824874 3.048004 3.066605 0.000000 2.880520 3.559437 5.337280 1.523029 3.526447 4.444282 0.000000 2.770737 1.331573 2.266604 3.382309 4.203537 3.784799 3.732203 0.000000 2.771233 1.332317 1.314567 4.253686 3.300495 3.774389 4.614060 2.203791 0.000000 3.868862 2.114569 1.372468 4.695538 4.996484 4.811655 4.870159 1.375132 2.128561 0.000000 2.458115 3.265537 5.282463 1.096022 3.991912 3.208605 2.143416 3.225605 4.584114 4.595177 0.000000 2.450702 3.958778 6.094576 1.096230 3.235409 3.194176 2.140113 4.425125 5.104794 5.740007 1.755072 0.000000 2.487290 3.175842 4.507319 3.314750 1.093997 4.019849 3.296832 4.283051 3.362786 4.950963 4.309933 3.634852 0.000000 2.480108 3.932101 5.647860 3.195341 1.094305 3.317194 3.733512 5.081346 4.370161 5.993370 4.195358 3.001761 1.771633 0.000000 2.488564 3.249856 4.473419 4.004458 1.094002 3.234161 4.565120 4.569682 3.180266 5.151205 4.850758 4.205152 1.773523 1.769330 0.000000 2.484514 3.197260 4.658771 4.004754 3.276287 1.094154 5.295594 4.124515 3.611902 4.898247 4.220766 4.198055 4.259001 3.641566 3.066671 0.000000 2.482978 3.934988 5.850975 3.242751 3.273614 1.094113 4.681580 4.751126 4.733215 5.846241 3.493528 3.005148 4.295157 3.152180 3.510525 1.772650 0.000000 2.484171 3.215577 4.969864 3.263577 4.019706 1.093983 4.704581 3.643218 4.137806 4.703432 3.042811 3.507911 4.879886 4.309294 4.248646 1.773217 1.772728 0.000000 3.836798 4.554396 6.310175 2.158515 4.512181 5.206463 1.095030 4.549178 5.660941 5.707075 2.458332 2.458950 4.295938 4.557424 5.577842 6.146016 5.322858 5.350496 0.000000 3.110350 3.909123 5.583397 2.177899 3.117286 4.776120 1.095347 4.350451 4.748015 5.361103 3.068004 2.503868 2.669381 3.223610 4.175240 5.522410 4.922324 5.251983 1.768754 0.000000 3.114250 3.190933 4.664191 2.180766 3.897700 4.788709 1.094994 3.102551 4.168265 4.090170 2.517165 3.067763 3.531296 4.363093 4.824669 5.541064 5.242084 4.955205 1.768624 1.771597 0.000000 3.034978 2.152342 3.326304 3.064337 4.678767 3.929015 3.441659 1.082208 3.242148 2.242912 2.599267 4.099472 4.795816 5.404693 5.210879 4.493533 4.787489 3.580757 4.053607 4.280131 2.857158 0.000000 3.034222 2.152582 2.124394 4.708934 2.974560 3.907906 5.098071 3.242074 1.082602 3.179991 5.210360 5.407908 3.075741 4.033458 2.536775 3.542918 4.751306 4.495465 6.184706 5.026542 4.802083 4.238009 0.000000 4.886671 3.171789 2.142561 5.530268 6.059032 5.762407 5.600871 2.206474 3.156008 1.080256 5.298403 6.599428 5.962694 7.048013 6.225703 5.859395 6.802924 5.527250 6.329768 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1.18498 1.20272 1.27734 1.30519 1.37580 1.49598 5.03035 5.06312 5.10593 5.63398 22.42584 22.49600 22.55054 22.59280 22.61484 22.65289 22.67360 31.47053 31.54165 143.00037 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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|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|V|V|V|V|V|V|V|V -65.46487 -14.02933 -13.96681 -9.93280 -9.91684 -9.89605 -9.89180 -9.89056 -9.88188 -9.87802 -5.08794 -3.49995 -3.49737 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74953 1.22056 0.89634 1.08437 0.81194 0.23341 1.97098 1.97691 1.97721 0.01304 0.00908 0.00890 0.37768 0.46618 0.47008 0.05751 0.12941 0.12990 1.15916 0.83104 0.82999 0.72502 1.07089 1.03074 1.04490 0.28353 0.20602 0.28698 1.15974 0.83038 0.88784 0.73142 1.10551 0.91097 0.92360 0.22056 0.08626 0.20773 1.17415 0.81435 0.70107 0.76734 0.92254 0.91634 0.89632 0.25584 0.15659 0.16220 1.17410 0.81443 0.70422 0.82766 0.91722 0.92398 0.94596 0.24076 0.24138 0.25906 1.17411 0.81439 0.70519 0.81774 0.91593 0.93202 0.93632 0.21552 0.24595 0.24895 1.17420 0.81436 0.72259 0.68442 0.93347 0.89124 0.89826 0.22304 0.16246 0.17223 1.17424 0.81428 0.75809 0.40644 0.92071 0.85825 0.88074 0.02462 0.14443 0.21254 1.17425 0.81431 0.77372 0.38630 0.83993 0.91902 0.88192 0.11108 0.15330 0.16949 1.17433 0.81420 0.76120 0.48566 0.93412 0.86229 0.83537 0.16195 0.16279 0.18566 0.51242 0.25411 0.51033 0.24509 0.50582 0.23955 0.50551 0.24607 0.50723 0.24931 0.50613 0.24548 0.50579 0.25655 0.50649 0.24734 0.51552 0.25875 0.51518 0.26261 0.51460 0.24937 0.51400 0.22256 0.51608 0.23116 0.51969 0.22884 -4.9687 0.1195 -0.9933 5.0684 -78.9235 -66.1113 -69.0483 2.5383 -3.2163 -2.9644 -7.5625 5.2497 2.3128 2.5383 -3.2163 -2.9644 -0.7294 8.8224 0.8762 18.9912 14.2853 -12.2487 13.5401 6.3787 0.2103 -2.6642 -1524.3411 -676.9636 -418.6813 41.6864 -43.9083 -19.0748 -19.7159 4.6303 -7.7158 -342.3354 -325.0387 -184.7320 -5.6788 1.5848 -9.2269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.17379999999997 AuxInfo=1/0/N:7,5,6,4,10,8,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.2/rA:24SiNN2CCCCC3C3C3HHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s2;s2s3;s3s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.839983 0.000000 4.074878 2.289426 0.000000 1.914500 3.016442 5.088027 0.000000 1.902542 2.991467 4.666489 3.171305 0.000000 1.904174 3.016448 5.128778 3.157587 3.158450 0.000000 2.910611 3.459986 5.038697 1.550539 3.617909 4.545561 0.000000 2.905810 1.410271 2.299139 3.619826 4.363864 3.595315 4.078803 0.000000 2.924720 1.402360 1.348037 4.131818 3.319878 4.175754 4.180768 2.237149 0.000000 4.045605 2.251900 1.406055 4.819597 5.162778 4.827750 4.968745 1.395950 2.184243 0.000000 2.496412 3.226953 5.223020 1.108682 4.102716 3.284464 2.190659 3.383996 4.484943 4.654768 0.000000 2.496161 3.967902 6.115179 1.109363 3.404724 3.352289 2.196390 4.638001 5.072460 5.881191 1.770547 0.000000 2.529423 3.214871 4.541963 3.379955 1.104553 4.117698 3.323135 4.590935 3.235873 5.208427 4.380926 3.717795 0.000000 2.504582 3.957455 5.758779 3.404101 1.105515 3.396801 3.957663 5.268957 4.415077 6.181157 4.389562 3.268397 1.784028 0.000000 2.525043 3.220182 4.578443 4.127943 1.104704 3.356080 4.624716 4.581605 3.280503 5.217811 4.954675 4.408748 1.790693 1.784086 0.000000 2.517469 3.226420 5.032970 4.111481 3.352300 1.104580 5.378180 3.833073 4.132436 4.864915 4.289998 4.367153 4.358372 3.685481 3.175780 0.000000 2.520432 3.985821 6.158803 3.406783 3.413575 1.105751 4.864174 4.634526 5.120721 5.898923 3.619322 3.228844 4.428383 3.284203 3.696325 1.789795 0.000000 2.524137 3.238470 5.255931 3.355071 4.113197 1.105055 4.788097 3.366157 4.524804 4.659711 3.102815 3.641644 4.975977 4.409755 4.359612 1.786062 1.785999 0.000000 3.893112 4.454672 5.950398 2.205125 4.643167 5.357106 1.105386 4.877017 5.204684 5.758665 2.524781 2.550542 4.337119 4.846589 5.682853 6.276447 5.572823 5.478498 0.000000 3.143711 3.842041 5.317096 2.210971 3.213992 4.892364 1.106088 4.733682 4.317074 5.520321 3.119402 2.560223 2.689175 3.453204 4.248356 5.627622 5.117403 5.350728 1.782434 0.000000 3.107333 3.015055 4.202327 2.204751 3.911019 4.816601 1.105317 3.464565 3.547990 4.136609 2.566714 3.119765 3.515123 4.505651 4.771608 5.531545 5.351569 4.973049 1.785046 1.785791 0.000000 3.129784 2.192886 3.365261 3.508444 4.865117 3.439212 4.204787 1.087969 3.278010 2.264283 2.965348 4.444738 5.213001 5.626347 5.184496 3.851340 4.407956 2.901631 4.845898 5.025268 3.742808 0.000000 3.176384 2.190583 2.159627 4.471550 2.902789 4.533812 4.401131 3.280930 1.087465 3.240002 5.044540 5.286763 2.641695 3.996246 2.721279 4.414211 5.350894 5.098552 5.466881 4.258122 3.895661 4.278591 0.000000 5.068771 3.316192 2.177672 5.706278 6.249468 5.709541 5.814837 2.242072 3.217581 1.087920 5.399978 6.776858 6.282189 7.261545 6.288059 5.728659 6.788969 5.396871 6.498771 6.440456 4.923425 2.789164 4.232347 0.000000 1.5216732 0.7969288 0.7358704 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 20754 LenC2= 4134 LenP2D= 13948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.61D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -673.127291299396 -673.219677647746 -0.092386348350 -673.419469490058 -0.199791842312 -673.413569150874 0.005900339183 -673.457227397325 -0.043658246451 -673.457860725495 -0.000633328170 -673.457916404957 -0.000055679462 -673.457931988477 -0.000015583520 -673.457883361980 0.000048626498 -673.457883544047 -0.000000182067 -673.457883589966 -0.000000045919 -673.457883626270 -0.000000036305 -673.457883630416 -0.000000004145 -673.457883630673 -0.000000000257 -673.457883630719 -0.000000000046 -673.457883630725 -0.000000000006 -673.457883631 16 6.715469158008e+02 -2.852122133676e+03 8.717703699349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 983040000 MDV= 939565697 LenX= 939565697 LenY= 939546760 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95483040e+00 4.70198747e-02 -3.90786508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022310469 -0.012479530 -0.000678380 -0.100741040 -0.026718406 0.003338145 0.047457880 0.000840875 0.009900760 0.004046389 0.006453002 -0.004721750 0.005514585 -0.000437738 0.003077434 0.003354982 -0.000984675 -0.001629485 -0.000134645 0.005579450 0.004355387 0.022888932 0.037097433 -0.024781952 0.013937863 -0.030818543 0.027104550 0.036745309 0.026762676 -0.013492036 -0.000353274 0.002386041 -0.008894633 -0.005973002 -0.005692750 -0.002606486 0.001093525 0.003066754 0.006600184 -0.006506754 -0.001239852 -0.000594857 0.002315353 -0.006475124 0.003075366 0.003506509 -0.006306316 -0.000505386 -0.006865884 -0.002033375 -0.000502405 0.001699126 0.001274146 -0.007197775 -0.003606388 0.006477798 0.000547646 -0.001351977 -0.001166623 0.006470597 0.006075647 0.002811712 0.001450137 -0.002664352 0.000368887 -0.000568055 -0.003231290 -0.001756314 0.001281770 0.005102973 0.002990472 -0.001028776 0.100741040 0.017234771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.478213178345 -673.479452406830 -0.001239228485 -673.479457486571 -0.000005079741 -673.479459308315 -0.000001821744 -673.479461827278 -0.000002518962 -673.479591482808 -0.000129655530 -673.479591697431 -0.000000214623 -673.479591666458 0.000000030973 -673.479591724705 -0.000000058248 -673.479591727236 -0.000000002531 -673.479591727681 -0.000000000445 -673.479591727706 -0.000000000025 -673.479591727720 -0.000000000014 -673.479591728 13 6.705397584575e+02 -2.823321534063e+03 8.580765972708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759912. IVT= 75718 IEndB= 75718 NGot= 983040000 MDV= 939565697 LenX= 939565697 LenY= 939546760 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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 V V V V V V V V -65.475773 -14.029845 -13.974054 -9.937932 -9.921114 -9.903985 -9.896085 -9.894102 -9.891312 -9.888409 -5.095503 -3.508059 -3.505016 -3.504565 -0.910713 -0.775747 -0.690986 -0.662798 -0.649531 -0.630494 -0.562745 -0.523328 -0.519405 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0.09718 -0.82913 -0.67357 0.13940 0.15735 -0.78411 -1.34808 0.73120 -0.50159 -0.09429 2.59138 -1.39017 1.31192 0.21739 -2.41312 0.09152 0.12675 -0.20976 0.15834 -0.08582 -0.11942 -0.01976 -0.00216 -0.01201 -0.01330 0.00066 0.02296 -0.09103 0.02733 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74955 1.22055 0.89659 1.08448 0.81507 0.27066 1.96932 1.97639 1.97649 0.01376 0.00946 0.00917 0.36187 0.45970 0.46655 0.07859 0.13610 0.11794 1.15936 0.83100 0.82790 0.79486 1.03335 1.04653 0.97277 0.30805 0.39361 0.16376 1.15988 0.83028 0.89400 0.76888 1.04857 0.86726 0.97466 0.20496 0.22692 0.12844 1.17423 0.81437 0.70051 0.77564 0.91185 0.90058 0.88316 0.22787 0.18531 0.15565 1.17414 0.81445 0.70222 0.84444 0.91296 0.91980 0.93027 0.24819 0.24777 0.25968 1.17415 0.81444 0.70381 0.83161 0.91173 0.92115 0.92556 0.22358 0.24642 0.25569 1.17425 0.81440 0.72237 0.69206 0.92933 0.88826 0.88029 0.22734 0.17379 0.15978 1.17438 0.81432 0.76132 0.41805 0.87903 0.83611 0.88194 0.02815 0.21392 0.15354 1.17441 0.81435 0.77787 0.41112 0.82594 0.85985 0.88629 0.09584 0.20624 0.12529 1.17440 0.81427 0.76226 0.49367 0.92614 0.83845 0.83290 0.16304 0.22906 0.09918 0.50678 0.26085 0.50584 0.26525 0.50209 0.24737 0.50170 0.24971 0.50189 0.24561 0.50140 0.24653 0.50159 0.26069 0.50259 0.25532 0.51092 0.26516 0.51096 0.27642 0.50868 0.25159 0.51347 0.23700 0.51476 0.23216 0.51434 0.23761 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 Si N N C C C C C C C H H H H H H H H H H H H H H 1.387766 -0.531207 -0.103828 -0.729166 -1.053911 -1.008150 -0.661870 -0.160759 -0.177197 -0.333372 0.232374 0.228911 0.250534 0.248584 0.252493 0.252071 0.237719 0.242087 0.223914 0.212629 0.239725 0.249528 0.253074 0.248049 0.00000 -1.95435817e+00 -3.03412386e-01 -5.73563933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9675 -0.7712 -1.4579 5.2341 -77.0553 -68.4391 -67.1229 1.3087 -5.2537 -2.9240 -6.1829 2.4333 3.7495 1.3087 -5.2537 -2.9240 14.1683 2.4199 -2.8179 16.2667 3.6968 -20.1742 14.5707 3.3964 -0.5365 -5.5763 -1510.8648 -648.1696 -503.3472 -15.7500 -66.5987 -57.9717 -25.6986 -1.6486 -36.7754 -342.2975 -348.2521 -200.6334 -20.7947 -0.8321 -19.9878 0 -673.4795917 5.622E-9 4.59E-5 -4.5968004,1.8091257,2.7876746,0.9729968,-3.9059894,-2.1739308 C01 [X(C7H14N2Si1)] -1.9543582 -0.3034124 -0.5735639 @ 0.000051366 -0.000036589 -0.000023139 -0.000138911 -0.000079789 0.000079699 -0.000080403 -0.000050545 0.000021767 0.000028659 0.000084552 0.000037737 0.000029837 0.000012390 0.000024015 0.000021024 -0.000015109 -0.000002346 -0.000020868 -0.000013884 -0.000034420 0.000201130 0.000086724 -0.000073500 0.000131033 0.000054681 -0.000007550 -0.000086538 -0.000003064 -0.000036543 0.000001494 -0.000013798 0.000003552 -0.000004123 -0.000018510 -0.000022853 -0.000030456 0.000002628 -0.000008691 -0.000020762 -0.000007227 -0.000013339 -0.000004544 0.000029226 0.000018764 0.000004447 0.000008622 -0.000004960 0.000002763 -0.000014787 0.000036334 -0.000032883 -0.000004609 0.000007108 0.000000714 -0.000006336 -0.000012399 0.000001732 0.000006126 -0.000012824 -0.000005691 0.000002321 -0.000005272 -0.000023943 -0.000016343 0.000022694 -0.000030621 0.000002601 0.000004551 0.000005543 -0.000009280 0.000001615 140.17379999999997 AuxInfo=1/0/N:7,5,6,4,10,8,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.2/rA:24SiNN2CCCCC3C3C3HHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s2;s2s3;s3s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000173854 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14N2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.17379999999997 0 1 AuxInfo=1/0/N:7,5,6,4,10,8,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.2/rA:24SiNN2CCCCC3C3C3HHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s2;s2s3;s3s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11556.inp" -scrdir="/scratch/" chk=000173854-Freq.chk nprocshared=4 mem=3GB #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 000173854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 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 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000227 0.000069 0.034234 0.009984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.546532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.2255900553 136 308 136 42 42 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 24 24 24 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 0 140.17379999999997 AuxInfo=1/0/N:7,5,6,4,10,8,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.2/rA:24SiNN2CCCCC3C3C3HHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s2;s2s3;s3s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.839984 0.000000 4.074878 2.289427 0.000000 1.914500 3.016442 5.088026 0.000000 1.902542 2.991467 4.666489 3.171304 0.000000 1.904173 3.016448 5.128778 3.157587 3.158450 0.000000 2.910611 3.459986 5.038697 1.550539 3.617908 4.545561 0.000000 2.905810 1.410272 2.299139 3.619826 4.363864 3.595315 4.078803 0.000000 2.924721 1.402360 1.348037 4.131818 3.319879 4.175754 4.180767 2.237149 0.000000 4.045606 2.251901 1.406055 4.819597 5.162778 4.827751 4.968745 1.395950 2.184243 0.000000 2.496411 3.226953 5.223020 1.108682 4.102716 3.284464 2.190660 3.383997 4.484943 4.654768 0.000000 2.496160 3.967902 6.115179 1.109363 3.404723 3.352289 2.196389 4.638001 5.072460 5.881191 1.770547 0.000000 2.529423 3.214871 4.541963 3.379955 1.104553 4.117697 3.323134 4.590935 3.235873 5.208428 4.380926 3.717795 0.000000 2.504582 3.957455 5.758779 3.404101 1.105515 3.396801 3.957662 5.268957 4.415077 6.181158 4.389562 3.268397 1.784028 0.000000 2.525042 3.220181 4.578443 4.127942 1.104705 3.356079 4.624716 4.581604 3.280504 5.217812 4.954674 4.408747 1.790693 1.784086 0.000000 2.517469 3.226420 5.032971 4.111481 3.352301 1.104580 5.378180 3.833074 4.132437 4.864916 4.289998 4.367153 4.358372 3.685481 3.175780 0.000000 2.520431 3.985820 6.158803 3.406784 3.413574 1.105751 4.864174 4.634526 5.120721 5.898923 3.619323 3.228844 4.428383 3.284203 3.696324 1.789794 0.000000 2.524136 3.238469 5.255931 3.355070 4.113197 1.105055 4.788096 3.366157 4.524803 4.659712 3.102814 3.641643 4.975977 4.409755 4.359611 1.786062 1.785999 0.000000 3.893112 4.454672 5.950398 2.205125 4.643167 5.357105 1.105386 4.877017 5.204684 5.758665 2.524781 2.550542 4.337119 4.846589 5.682853 6.276447 5.572823 5.478497 0.000000 3.143711 3.842041 5.317096 2.210971 3.213992 4.892364 1.106087 4.733682 4.317074 5.520321 3.119402 2.560222 2.689175 3.453205 4.248356 5.627623 5.117403 5.350728 1.782434 0.000000 3.107333 3.015055 4.202326 2.204751 3.911019 4.816601 1.105317 3.464565 3.547990 4.136608 2.566714 3.119764 3.515123 4.505651 4.771608 5.531545 5.351569 4.973048 1.785046 1.785791 0.000000 3.129784 2.192887 3.365261 3.508443 4.865116 3.439212 4.204786 1.087969 3.278009 2.264283 2.965348 4.444737 5.213001 5.626347 5.184495 3.851341 4.407956 2.901631 4.845897 5.025267 3.742807 0.000000 3.176385 2.190583 2.159627 4.471550 2.902789 4.533812 4.401131 3.280929 1.087465 3.240003 5.044540 5.286763 2.641695 3.996246 2.721279 4.414212 5.350893 5.098552 5.466880 4.258122 3.895660 4.278590 0.000000 5.068771 3.316192 2.177671 5.706278 6.249468 5.709541 5.814837 2.242072 3.217580 1.087919 5.399978 6.776858 6.282189 7.261546 6.288059 5.728659 6.788969 5.396871 6.498770 6.440456 4.923424 2.789164 4.232347 0.000000 C7H14N2Si 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 0 140.17379999999997 AuxInfo=1/0/N:7,5,6,4,10,8,9,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.2/rA:24SiNN2CCCCC3C3C3HHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s4;s2;s2s3;s3s8;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5216735 0.7969287 0.7358703 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= 4278 NPrTT= 20754 LenC2= 4134 LenP2D= 13948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.61D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -673.172844057007 -673.243514005918 -0.070669948911 -673.419403251609 -0.175889245691 -672.917685395453 0.501717856157 -673.420903009307 -0.503217613854 -673.479256065024 -0.058353055717 -673.479423424573 -0.000167359549 -673.479467851433 -0.000044426860 -673.479476800331 -0.000008948898 -673.479586789365 -0.000109989034 -673.479586993259 -0.000000203893 -673.479586980926 0.000000012333 -673.479587036603 -0.000000055677 -673.479587039680 -0.000000003077 -673.479587039817 -0.000000000137 -673.479587039878 -0.000000000061 -673.479587039884 -0.000000000006 -673.479587040 17 6.705397609242e+02 -2.823321453720e+03 8.580765157008e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 402653184 MDV= 359178653 LenX= 359178653 LenY= 359159716 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691277. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.26D-15 1.33D-09 XBig12= 1.53D+02 6.39D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 4.57D+01 1.99D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 3.28D-01 7.85D-02. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 1.21D-04 1.14D-03. 35 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 1.03D-08 1.10D-05. 3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 3.79D-13 6.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 326 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.010 5.102 90.623 -0.287 -0.907 106.325 205.055 12.489 132.733 5.838 -4.025 194.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT739.300S 2017-09-23T08:28:38.000+02:00 -65.47577 -14.02984 -13.97407 -9.93793 -9.92112 -9.90399 -9.89607 -9.89409 -9.89133 -9.88841 -5.09550 -3.50806 -3.50502 -3.50457 -0.91071 -0.77575 -0.69098 -0.66280 -0.64954 -0.63050 -0.56274 -0.52333 -0.51941 -0.49129 -0.41927 -0.40006 -0.39134 -0.38066 -0.37905 -0.37058 -0.36599 -0.35935 -0.35923 -0.35235 -0.33781 -0.32340 -0.31103 -0.28823 -0.27087 -0.23157 -0.20089 -0.19624 -0.01195 0.02689 0.03495 0.04537 0.05011 0.06290 0.09073 0.10264 0.11359 0.11892 0.12278 0.14087 0.14606 0.15475 0.15672 0.16195 0.17059 0.17366 0.18102 0.18998 0.19452 0.19693 0.20295 0.23264 0.24254 0.24623 0.25282 0.25775 0.27210 0.28557 0.30962 0.31523 0.32910 0.33555 0.34431 0.35489 0.36474 0.37842 0.38841 0.40294 0.41371 0.42649 0.43812 0.45563 0.48208 0.48354 0.50065 0.51804 0.53765 0.58219 0.62002 0.63159 0.66478 0.68100 0.71279 0.78348 0.81288 0.84178 0.85415 0.87980 0.90402 0.92547 0.95054 0.96635 1.02980 1.03995 1.06354 1.08334 1.08602 1.09942 1.10413 1.11429 1.13096 1.14746 1.16691 1.17946 1.26042 1.31812 1.38601 1.47697 5.00600 5.02464 5.07100 5.60826 22.41265 22.47244 22.55231 22.57816 22.59475 22.63513 22.64887 31.46114 31.53216 142.96099 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 Si N N C C C C C C C H H H H H H H H H H H H H H 1.388024 -0.531225 -0.103804 -0.729203 -1.053986 -1.008327 -0.661796 -0.160773 -0.177189 -0.333416 0.232341 0.228857 0.250564 0.248628 0.252513 0.252081 0.237732 0.242107 0.223898 0.212614 0.239695 0.249553 0.253054 0.248057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Si N N C C C C C C C 1.388024 -0.531225 -0.103804 -0.268004 -0.302280 -0.276407 0.014411 0.088780 0.075864 -0.085359 0.00000 -1.97531311e+00 -2.43090852e-01 -5.28862363e-01 1.22009693e+02 5.10176166e+00 9.06225929e+01 -2.87320275e-01 -9.07183116e-01 1.06324659e+02 -0.0010 -0.0009 0.0016 2.6234 13.0327 19.4727 22.0955 52.7763 90.7934 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 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 19.3919 52.3287 90.7734 121.0856 125.3805 144.7727 152.1381 181.6598 191.9572 229.9357 238.7900 298.8265 352.6118 409.2416 601.1244 630.9227 655.2192 675.7393 709.4231 719.3836 729.5802 779.0526 812.6754 822.3241 843.5803 877.0482 883.5110 907.4192 974.0997 992.8364 994.5655 1029.8269 1049.1777 1106.0347 1151.0146 1210.7975 1237.0200 1244.5081 1251.4603 1303.8820 1312.5597 1318.0926 1396.6068 1421.9685 1436.3015 1444.3363 1445.9110 1453.1540 1458.5645 1463.5379 1483.9610 1487.7603 2973.9108 2978.3391 2986.2435 2988.7969 3027.4088 3069.2422 3078.0639 3087.1846 3088.6640 3095.0725 3096.5601 3213.4196 3232.9676 3244.6067 3.7419 2.8568 2.3368 1.0810 2.5921 2.0331 1.2347 1.7526 2.4152 2.7614 1.6194 3.5028 3.5524 5.2565 3.5299 3.0649 3.3191 2.3992 2.2100 1.6160 1.2954 1.4019 1.2438 1.7206 1.4009 1.6253 3.9053 1.5043 2.4150 1.4279 1.8547 2.5094 1.6247 1.7154 4.9725 3.2948 1.2303 1.5427 1.4274 1.2041 1.2105 3.8321 1.1823 2.8008 1.0735 1.0638 1.0565 1.0513 1.0703 3.8513 1.0458 1.0417 1.0559 1.0384 1.0348 1.0350 1.0993 1.0999 1.1003 1.0978 1.0974 1.0986 1.0986 1.0904 1.0962 1.1094 0.0008 0.0046 0.0113 0.0093 0.0240 0.0251 0.0168 0.0341 0.0524 0.0860 0.0544 0.1843 0.2602 0.5187 0.7515 0.7188 0.8395 0.6455 0.6553 0.4927 0.4063 0.5013 0.4840 0.6855 0.5874 0.7366 1.7961 0.7298 1.3501 0.8293 1.0809 1.5680 1.0537 1.2364 3.8814 2.8459 1.1092 1.4077 1.3171 1.2061 1.2287 3.9227 1.3587 3.3367 1.3048 1.3075 1.3013 1.3080 1.3416 4.8603 1.3569 1.3585 5.5020 5.4268 5.4368 5.4472 5.9361 6.1045 6.1419 6.1646 6.1680 6.2008 6.2064 6.6338 6.7509 6.8814 1.4280 0.5470 0.3147 0.2262 1.1962 0.9980 0.3665 0.1649 0.3189 2.0227 0.3633 2.0492 6.9689 19.8759 17.1300 3.5864 21.2722 6.0611 16.5819 15.2057 39.2023 53.5807 2.4734 65.4387 2.9590 134.2504 7.7806 112.4753 0.9848 20.1464 26.8727 22.1008 65.8428 10.9051 114.5212 19.8382 5.6009 2.0814 5.5368 54.4029 28.0599 0.5247 8.9569 49.8062 4.3651 10.8280 1.1964 7.3568 23.1755 8.8912 7.7048 9.5234 28.1836 25.7747 10.8321 5.8707 8.7957 40.1353 35.0787 5.6169 25.3692 10.6764 13.5436 1.3205 6.4945 4.5670 14 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.04 0.19 0.01 0.01 0.04 0.06 0.00 -0.08 -0.03 -0.01 0.05 -0.08 0.01 0.00 0.12 0.05 -0.28 -0.03 -0.05 0.25 0.01 0.02 -0.14 -0.02 0.01 0.09 0.07 0.01 0.05 0.05 -0.05 -0.08 0.00 0.01 -0.13 -0.04 0.05 -0.06 -0.05 0.00 0.03 -0.14 -0.01 0.05 -0.07 -0.05 0.10 -0.09 0.03 0.03 0.16 0.00 -0.04 0.11 0.01 -0.02 0.14 0.10 -0.53 -0.05 -0.09 0.48 0.03 0.05 -0.26 -0.02 -0.03 -0.05 0.01 -0.03 -0.04 0.01 -0.05 0.11 0.01 0.01 -0.01 0.05 -0.02 -0.09 0.01 -0.05 -0.02 -0.02 0.31 0.00 -0.09 -0.05 0.03 0.01 -0.03 0.01 0.01 -0.06 0.12 0.01 -0.17 -0.12 -0.02 -0.02 0.11 0.26 -0.07 -0.09 0.02 -0.01 -0.15 -0.01 0.02 -0.08 0.00 -0.10 -0.05 -0.01 -0.05 0.03 -0.07 0.00 -0.02 0.00 0.30 0.02 -0.05 0.51 0.11 -0.01 0.34 -0.11 -0.33 -0.05 0.02 0.01 -0.02 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