Gaussian 09 GINC-KIMIK2069 CBGUSER 000231739 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.16989999999993 0 1 AuxInfo=1/0/N:10,11,12,8,9,13,6,7,17,16,15,5,14,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s1;s5;s12;s2s13;s3s14;s2;s3s16;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19733.inp" -scrdir="/scratch/" chk=000231739.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231739 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 4 10 11 14 16 15 17 6 7 8 9 12 8 18 9 19 20 21 22 23 24 25 26 27 13 28 14 29 15 30 17 31 32 1.4205 1.4883 1.4884 1.3659 1.3563 1.3507 1.3591 1.4161 1.4175 1.407 1.4099 1.4615 1.3902 1.0875 1.3887 1.0877 1.0916 1.0916 1.1048 1.1025 1.1014 1.1025 1.1048 1.1014 1.3473 1.1001 1.463 1.092 1.4274 1.0949 1.4107 1.0953 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 4 10 14 15 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 22 22 23 1 1 1 25 25 26 5 5 13 12 12 14 2 2 13 3 3 14 2 2 17 3 3 16 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 16 17 6 7 7 9 12 12 8 18 18 9 19 19 6 20 20 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 13 15 15 14 30 30 17 31 31 16 32 32 117.0002 116.9951 111.8096 117.8042 117.4321 120.7164 120.6073 118.3858 118.1038 122.6786 119.2176 120.4445 120.4221 119.1277 120.4295 120.3602 119.2045 121.3275 119.5408 119.1313 121.3056 119.5119 119.1825 109.6006 109.5067 113.652 106.7661 108.5566 108.5233 109.4963 109.6217 113.6442 106.7698 108.5302 108.5439 124.997 115.2598 119.7431 123.5632 121.4787 114.9581 119.6729 119.931 120.3961 122.0272 116.6801 121.2928 121.6571 116.4886 121.8543 121.1484 116.787 122.0645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 16 16 14 14 17 17 15 15 1 1 7 7 1 1 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 18 18 4 4 19 19 5 5 28 28 12 12 29 29 2 2 13 13 2 2 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 14 14 16 16 15 15 17 17 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 6 7 6 7 22 23 24 22 23 24 25 26 27 25 26 27 13 15 17 31 14 30 16 32 8 18 8 18 9 19 9 19 6 20 6 20 7 21 7 21 13 28 13 28 5 20 5 20 5 21 5 21 14 29 14 29 2 15 2 15 3 30 3 30 3 32 3 32 24.5407 -161.7493 161.2197 -25.0704 -56.1555 -172.9636 65.4963 165.0273 48.2193 -73.3208 172.7315 55.9129 -65.7326 -48.4491 -165.2677 73.0868 179.9871 0.01 -0.0221 179.983 -0.011 179.958 -0.001 -179.9954 173.2154 -5.9112 -0.6316 -179.7582 -173.2823 5.8321 0.5717 179.6861 -0.2635 179.9548 179.6746 -0.107 0.2027 -179.8753 -179.7377 0.1844 2.9813 -177.0974 -177.0813 2.8401 0.4889 -179.7285 179.6267 -0.5907 -0.3671 179.7106 -179.4917 0.586 -179.9717 0.1367 0.1103 -179.7814 1.0406 -178.9825 -179.0613 0.9156 0.0067 -179.9609 -179.9702 0.0622 0.0182 -179.9877 -179.9872 0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7353 LenP2D= 24011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00544 0.00812 0.01236 0.01257 0.01439 0.01646 0.01651 0.01759 0.01864 0.01868 0.01943 0.02015 0.02020 0.02023 0.02031 0.02060 0.02066 0.02078 0.02084 0.02106 0.02132 0.02140 0.02254 0.02788 0.06970 0.07003 0.07131 0.07260 0.14800 0.15739 0.15950 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16028 0.16047 0.16138 0.16160 0.16416 0.21542 0.22009 0.22236 0.22404 0.22865 0.23073 0.23496 0.24024 0.24983 0.25022 0.25067 0.25651 0.32711 0.32802 0.33230 0.33360 0.33407 0.33548 0.33717 0.33760 0.34062 0.34210 0.34255 0.34396 0.34607 0.34637 0.34788 0.34947 0.35676 0.36619 0.37769 0.38729 0.39347 0.40314 0.42262 0.43018 0.44039 0.45294 0.45824 0.47156 0.49227 0.49621 0.51629 0.52415 0.54562 0.57489 RFO step: Lambda=-9.25169755D-08. 1 2 0.00062414 0.00000034 0.00000604 0.00000604 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.63709 2.77643 2.77621 2.61677 2.56875 2.57006 2.58829 2.71408 2.70816 2.69866 2.69618 2.75679 2.64600 2.06662 2.64980 2.06614 2.07117 2.07364 2.09534 2.08077 2.09525 2.08077 2.09534 2.09545 2.59953 2.07775 2.75924 2.07473 2.70674 2.07221 2.67777 2.07143 2.06815 2.09810 2.09505 2.09004 2.04140 2.02999 2.11537 2.11875 2.04906 2.03639 2.16512 2.08167 2.11271 2.09661 2.07386 2.10584 2.10128 2.07607 2.12759 2.08893 2.06667 2.13478 2.07184 2.07657 1.95153 1.90972 1.95030 1.88264 1.88456 1.88259 1.91052 1.95009 1.95049 1.88316 1.88339 1.88375 2.22955 2.03433 2.01930 2.15142 2.11277 2.01900 2.08710 2.08716 2.10893 2.15043 2.03118 2.10158 2.14045 2.03383 2.10891 2.11695 2.04126 2.12498 0.00525 -3.13551 -3.13993 0.00250 -1.06831 3.13026 1.04647 2.07686 -0.00776 -2.09154 -3.14138 1.05692 -1.05594 -0.00336 -2.08825 2.08208 3.14077 -0.00033 -0.00013 -3.14156 -0.00019 3.14145 -0.00028 3.14118 -3.13967 0.00135 0.00112 -3.14105 3.13952 -0.00076 -0.00126 -3.14154 -0.00051 -3.14075 3.13982 -0.00042 0.00036 -3.14134 -3.14003 0.00145 0.00707 -3.13419 -3.13581 0.00611 -0.00024 3.14002 -3.14126 -0.00101 0.00054 -3.14094 3.14084 -0.00064 -3.13971 0.00231 0.00156 -3.13960 0.00293 -3.13917 -3.13907 0.00202 0.00052 -3.14113 -3.14057 0.00097 0.00046 -3.14100 -3.14130 0.00042 0.00006 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00006 -0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00009 0.00000 -0.00009 -0.00001 -0.00001 0.00007 -0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00028 0.00024 0.00033 0.00003 0.00001 -0.00004 -0.00044 -0.00047 -0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00026 0.00043 0.00026 0.00043 -0.00026 -0.00045 -0.00026 -0.00045 -0.00016 -0.00018 -0.00011 -0.00013 0.00017 0.00018 0.00012 0.00013 -0.00001 0.00001 0.00005 0.00007 -0.00005 -0.00003 -0.00021 -0.00020 0.00004 0.00003 0.00023 0.00022 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00006 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00007 0.00009 0.00006 0.00005 0.00000 -0.00004 0.00005 0.00004 0.00002 -0.00002 -0.00002 -0.00015 -0.00009 0.00000 -0.00011 0.00000 0.00001 0.00000 0.00013 -0.00001 -0.00012 -0.00001 0.00007 -0.00006 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00001 -0.00008 0.00001 -0.00001 0.00012 0.00002 -0.00014 -0.00002 -0.00001 0.00011 0.00003 -0.00014 -0.00007 -0.00004 0.00011 0.00005 0.00000 -0.00006 0.00008 -0.00003 -0.00006 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00005 -0.00001 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0.00001 -0.00001 -0.00005 0.00004 0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00009 0.00000 -0.00001 0.00032 0.00013 -0.00045 -0.00004 -0.00006 0.00017 0.00000 -0.00016 -0.00009 0.00000 0.00009 0.00008 0.00008 -0.00016 0.00011 0.00003 -0.00014 0.00004 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00011 -0.00008 -0.00016 0.00009 0.00005 -0.00001 -0.00012 0.00001 -0.00011 0.00007 0.00008 0.00008 -0.00005 0.00018 -0.00014 -0.00007 -0.00003 0.00010 0.00003 -0.00001 -0.00001 0.00006 0.00000 -0.00006 0.00005 -0.00002 -0.00003 0.00001 -0.00005 0.00004 0.00014 0.00034 0.00109 0.00129 0.00016 0.00003 0.00019 -0.00079 -0.00092 -0.00075 -0.00088 -0.00089 -0.00093 0.00006 0.00005 0.00001 -0.00004 -0.00007 0.00001 -0.00013 -0.00006 0.00011 -0.00001 0.00016 0.00033 0.00065 0.00014 0.00046 -0.00035 -0.00035 -0.00016 -0.00016 -0.00009 -0.00037 -0.00018 -0.00045 0.00008 0.00015 0.00015 0.00023 -0.00077 -0.00061 -0.00086 -0.00069 -0.00002 0.00026 -0.00033 -0.00006 0.00005 -0.00003 0.00005 -0.00002 -0.00001 -0.00010 -0.00017 -0.00026 -0.00005 -0.00002 0.00003 0.00006 0.00010 -0.00007 0.00007 -0.00010 0.00004 -0.00014 0.00018 0.00000 2.63718 2.77658 2.77631 2.61681 2.56879 2.57005 2.58839 2.71411 2.70815 2.69865 2.69617 2.75659 2.64594 2.06661 2.64972 2.06615 2.07118 2.07364 2.09537 2.08078 2.09515 2.08078 2.09533 2.09540 2.59956 2.07776 2.75920 2.07470 2.70674 2.07221 2.67768 2.07143 2.06814 2.09842 2.09518 2.08959 2.04136 2.02993 2.11554 2.11874 2.04890 2.03630 2.16512 2.08176 2.11279 2.09670 2.07370 2.10594 2.10132 2.07593 2.12763 2.08892 2.06663 2.13481 2.07184 2.07654 1.95164 1.90964 1.95014 1.88272 1.88462 1.88258 1.91040 1.95010 1.95038 1.88322 1.88347 1.88384 2.22950 2.03451 2.01917 2.15135 2.11274 2.01910 2.08713 2.08714 2.10892 2.15048 2.03119 2.10152 2.14050 2.03381 2.10887 2.11696 2.04121 2.12502 0.00539 -3.13517 -3.13884 0.00379 -1.06815 3.13029 1.04667 2.07607 -0.00867 -2.09229 3.14092 1.05602 -1.05688 -0.00330 -2.08819 2.08209 3.14073 -0.00040 -0.00013 3.14150 -0.00025 3.14156 -0.00029 3.14134 -3.13934 0.00200 0.00126 -3.14059 3.13918 -0.00111 -0.00142 3.14148 -0.00060 -3.14112 3.13965 -0.00087 0.00044 -3.14119 -3.13988 0.00168 0.00630 -3.13480 -3.13667 0.00542 -0.00026 3.14027 3.14159 -0.00106 0.00059 -3.14097 3.14089 -0.00067 -3.13972 0.00222 0.00139 -3.13986 0.00288 -3.13919 -3.13904 0.00208 0.00062 -3.14120 -3.14050 0.00087 0.00050 -3.14113 -3.14113 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.003381 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.419069e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 4 10 11 14 16 15 17 6 7 8 9 12 8 18 9 19 20 21 22 23 24 25 26 27 13 28 14 29 15 30 17 31 32 1.3955 1.4692 1.4691 1.3847 1.3593 1.36 1.3697 1.4362 1.4331 1.4281 1.4268 1.4588 1.4002 1.0936 1.4022 1.0934 1.096 1.0973 1.1088 1.1011 1.1088 1.1011 1.1088 1.1089 1.3756 1.0995 1.4601 1.0979 1.4323 1.0966 1.417 1.0962 1.0944 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 4 10 14 15 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 22 22 23 1 1 1 25 25 26 5 5 13 12 12 14 2 2 13 3 3 14 2 2 17 3 3 16 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 16 17 6 7 7 9 12 12 8 18 18 9 19 19 6 20 20 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 14 29 29 13 15 15 14 30 30 17 31 31 16 32 32 120.212 120.0374 119.7503 116.9637 116.3097 121.202 121.3952 117.4028 116.6768 124.0522 119.2709 121.0493 120.1272 118.8235 120.6555 120.3946 118.9499 121.9019 119.6868 118.4113 122.3137 118.7077 118.9786 111.8142 109.4186 111.744 107.8672 107.9774 107.8644 109.4649 111.7319 111.755 107.8969 107.9103 107.931 127.7438 116.5586 115.6976 123.267 121.0529 115.68 119.582 119.5852 120.8328 123.2103 116.3783 120.4115 122.6388 116.5298 120.8314 121.2923 116.9555 121.7522 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 16 16 14 14 17 17 15 15 1 1 7 7 1 1 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 18 18 4 4 19 19 5 5 28 28 12 12 29 29 2 2 13 13 2 2 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 14 14 16 16 15 15 17 17 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 6 7 6 7 22 23 24 22 23 24 25 26 27 25 26 27 13 15 17 31 14 30 16 32 8 18 8 18 9 19 9 19 6 20 6 20 7 21 7 21 13 28 13 28 5 20 5 20 5 21 5 21 14 29 14 29 2 15 2 15 3 30 3 30 3 32 3 0.3008 -179.6513 -179.9048 0.143 -61.2097 179.3505 59.9585 118.9954 -0.4444 -119.8364 180.0123 60.557 -60.501 -0.1924 -119.6478 119.2943 179.9528 -0.0188 -0.0076 180.002 -0.011 179.9918 -0.0161 179.9766 -179.8898 0.0771 0.0642 -179.9689 179.8815 -0.0434 -0.0724 180.0027 -0.0292 -179.9517 179.8985 -0.024 0.0207 -179.9855 -179.9107 0.0831 0.4053 -179.5761 -179.6687 0.35 -0.0138 179.9097 180.0189 -0.0577 0.031 -179.9629 179.9569 -0.0369 -179.8921 0.1326 0.0894 -179.886 0.1678 -179.861 -179.8556 0.1156 0.0295 -179.9734 -179.9417 0.0554 0.0266 -179.9658 -179.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:10,11,12,8,9,13,6,7,17,16,15,5,14,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s1;s5;s12;s2s13;s3s14;s2;s3s16;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.595712 0.000000 10.336150 2.825504 0.000000 1.420454 7.181249 8.957550 0.000000 4.255221 4.345201 6.233863 2.839325 0.000000 2.465340 6.618667 8.030707 1.416091 2.438470 0.000000 2.465247 6.520633 8.645175 1.417524 2.439504 2.433782 0.000000 3.732854 5.270489 6.652269 2.435742 1.407007 1.390159 2.794845 0.000000 3.731632 5.149278 7.378663 2.435555 1.409933 2.794540 1.388711 2.415902 0.000000 1.488316 9.433450 10.882711 2.480390 5.131593 2.872779 3.776295 4.259054 4.908275 0.000000 1.488350 9.363336 11.349024 2.480352 5.131355 3.774497 2.873320 4.907830 4.257715 2.464999 0.000000 5.715705 2.884783 4.903338 4.300411 1.461528 3.790135 3.762383 2.517205 2.477035 6.565706 6.548813 0.000000 6.601738 2.446294 3.756401 5.209897 2.491972 4.384424 4.925706 2.995597 3.739771 7.250388 7.593633 1.347285 0.000000 8.037620 1.365892 2.430381 6.635703 3.847665 5.847133 6.231843 4.458338 4.950116 8.711448 8.976924 2.476854 1.462958 0.000000 9.026958 2.418447 1.350660 7.661945 4.999591 6.695641 7.433306 5.324142 6.221650 9.542006 10.079500 3.758407 2.508197 1.427435 0.000000 9.951708 1.356256 2.412571 8.537378 5.700660 7.951733 7.860838 6.590225 6.482584 10.778179 10.709741 4.239626 3.676707 2.330943 2.711007 0.000000 10.750055 2.416157 1.359053 9.341604 6.520614 8.580446 8.828053 7.191142 7.484203 11.443620 11.632210 5.085057 4.196305 2.733773 2.315736 1.410703 0.000000 2.709427 7.386684 8.504584 2.178869 3.414426 1.087471 3.427320 2.141694 3.881857 2.532665 4.136330 4.657220 5.033255 6.479306 7.154437 8.686965 9.187350 0.000000 2.707645 7.230965 9.519723 2.179676 3.416604 3.426886 1.087679 3.882376 2.141394 4.137215 2.533036 4.618093 5.859452 7.091263 8.354145 8.539655 9.597985 4.339836 0.000000 4.606051 5.130806 6.054090 3.419461 2.164671 2.145140 3.886439 1.091605 3.408801 4.883827 5.872125 2.748681 2.697612 4.094223 4.704170 6.370108 6.766893 2.450924 4.973980 0.000000 4.605264 4.904087 7.404980 3.419912 2.166985 3.886133 2.144391 3.408129 1.091601 5.873315 4.883676 2.680922 4.027199 5.001057 6.373373 6.167750 7.310757 4.973456 2.451699 4.315588 0.000000 2.130440 9.221226 10.437480 2.736202 5.037397 2.625869 4.138576 3.958542 5.081168 1.104773 3.404173 6.407016 6.922778 8.379235 9.087504 10.543721 11.099375 1.953497 4.695995 4.392930 6.118461 0.000000 2.127569 10.470718 11.943408 3.398449 6.146046 3.924680 4.582322 5.314536 5.812366 1.102541 2.623202 7.592894 8.305330 9.767165 10.601546 11.819329 12.500864 3.550941 4.750859 5.938147 6.721005 1.771682 0.000000 2.177931 9.492499 10.895844 2.862055 5.290903 3.111006 4.086789 4.403918 5.133428 1.101388 2.879747 6.677483 7.322062 8.761479 9.565814 10.822030 11.466831 2.743503 4.476981 4.963954 6.089705 1.791101 1.788914 0.000000 2.127470 10.411161 12.340998 3.398144 6.145310 4.581788 3.923267 5.812740 5.311701 2.624684 1.102545 7.578659 8.586125 9.988268 11.055214 11.760447 12.661516 4.752464 3.547438 6.721139 5.935694 3.579353 2.299995 3.133384 0.000000 2.130765 9.095908 11.250800 2.734803 5.034737 4.136855 2.620885 5.079494 3.952556 3.404829 1.104809 6.375050 7.522369 8.842138 10.026755 10.421456 11.426557 4.696824 1.944808 6.117036 4.386991 4.206926 3.580218 3.909694 1.771756 0.000000 2.177866 9.414342 11.439233 2.863562 5.293260 4.082943 3.118487 5.132392 4.408251 2.877752 1.101386 6.660959 7.719294 9.071013 10.190260 10.745694 11.688702 4.470827 2.756072 6.086320 4.971635 3.908494 3.127907 2.869839 1.788992 1.790986 0.000000 6.244944 2.560499 5.071956 4.854852 2.172215 4.610140 4.017514 3.462017 2.630348 7.246794 6.879432 1.100111 2.120391 2.714724 4.131160 3.867267 4.955061 5.564075 4.674836 3.827046 2.363134 7.204704 8.237200 7.365354 7.937237 6.558807 6.946014 0.000000 6.447978 3.390814 4.005897 5.127970 2.768542 4.062344 5.144924 2.719975 4.159509 6.893721 7.590232 2.131688 1.091986 2.163527 2.657004 4.493667 4.744033 4.500856 6.167943 2.052799 4.679023 6.433456 7.950629 6.951075 8.521426 7.653404 7.752602 3.102656 0.000000 8.874552 3.414928 2.085967 7.570352 5.122754 6.458147 7.546033 5.151079 6.455390 9.234085 10.034496 4.101125 2.755758 2.204566 1.094944 3.805912 3.296289 6.759369 8.536664 4.351788 6.779498 8.682354 10.283487 9.247889 10.960171 10.082739 10.175178 4.708274 2.444558 0.000000 10.493747 2.089098 3.410013 9.090295 6.292603 8.643158 8.273705 7.320616 6.885353 11.415204 11.133722 4.860457 4.533946 3.309017 3.806299 1.095325 2.195630 9.450476 8.842723 7.219138 6.406689 11.257172 12.437721 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6.202118 3.963883 4.575361 5.363051 5.824945 1.101095 2.575249 7.650894 8.455014 9.907394 10.816734 11.905859 12.654674 3.615136 4.737024 5.991039 6.730152 1.786345 0.000000 2.143580 9.452574 10.851071 2.817636 5.220860 2.864562 4.173703 4.190463 5.165195 1.108759 3.286532 6.600413 7.243553 8.693506 9.501424 10.787718 11.431843 2.320473 4.675711 4.661857 6.177411 1.793789 1.786276 0.000000 2.109212 10.457003 12.481198 3.386672 6.203729 4.576282 3.962804 5.828193 5.363633 2.576050 1.101097 7.635263 8.702604 10.082685 11.195565 11.805774 12.751576 4.732447 3.619651 6.723225 6.005361 3.344084 2.133275 3.353807 0.000000 2.143366 9.281742 11.481763 2.818526 5.231514 4.177126 2.869882 5.175797 4.200792 3.285305 1.108808 6.577148 7.750155 9.050471 10.252470 10.604989 11.631064 4.672599 2.331152 6.181032 4.687354 3.759107 3.352368 4.167951 1.786688 0.000000 2.143696 9.275739 11.480234 2.818533 5.229723 4.178151 2.867516 5.175689 4.197968 3.283447 1.108866 6.574330 7.749312 9.048084 10.252209 10.598375 11.626595 4.674832 2.326717 6.181074 4.683483 4.165019 3.344748 3.762292 1.786886 1.793351 0.000000 6.288893 2.494854 5.040703 4.918556 2.184350 4.656829 4.062145 3.501042 2.660877 7.317424 6.939418 1.099496 2.100686 2.663276 4.087871 3.809739 4.907609 5.614025 4.714254 3.879492 2.385130 7.386273 8.295266 7.366729 8.018316 6.816129 6.810579 0.000000 6.602504 3.416728 4.039790 5.293186 2.842926 4.218269 5.270710 2.858363 4.246108 7.060184 7.757768 2.157725 1.097897 2.174101 2.680827 4.512581 4.772868 4.665719 6.288583 2.219240 4.738219 6.856039 8.158309 6.841216 8.674052 7.884599 7.886645 3.095170 0.000000 9.053567 3.428819 2.092201 7.749709 5.192293 6.644273 7.663734 5.307977 6.525641 9.443938 10.212087 4.126472 2.753088 2.200959 1.096566 3.805039 3.302786 6.978417 8.640408 4.554163 6.806515 9.175465 10.544985 9.160769 11.129951 10.312602 10.315039 4.667703 2.456534 0.000000 10.509240 2.092937 3.419999 9.131495 6.300125 8.710968 8.258074 7.396409 6.858268 11.485712 11.132396 4.883274 4.548991 3.322727 3.804616 1.096152 2.191260 9.543703 8.790830 7.353832 6.333966 11.478350 12.491942 11.454425 12.220839 10.941823 10.932939 4.223265 5.467479 4.901178 0.000000 11.925522 3.426129 2.105400 10.531409 7.639475 9.803117 9.923205 8.407167 8.542139 12.678155 12.773480 6.190339 5.305802 3.846172 3.303069 2.199521 1.094416 10.438470 10.633912 8.031621 8.264784 12.544475 13.747776 12.522535 13.821940 12.677292 12.672168 5.920230 5.845605 4.187164 2.554763 0.000000 2.0476948 0.1430484 0.1339383 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7311 LenP2D= 23873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.14D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.532867631755 -705.610511887554 -0.077644255798 -705.708015116438 -0.097503228884 -705.717497048802 -0.009481932365 -705.746275377645 -0.028778328842 -705.747246099322 -0.000970721677 -705.747389467256 -0.000143367934 -705.747411978000 -0.000022510744 -705.747416023992 -0.000004045992 -705.747463038691 -0.000047014699 -705.747463157707 -0.000000119016 -705.747463224276 -0.000000066570 -705.747463351524 -0.000000127248 -705.747463360324 -0.000000008799 -705.747463360664 -0.000000000340 -705.747463360724 -0.000000000060 -705.747463360721 0.000000000003 -705.747463361 17 7.026420011756e+02 -3.712284494222e+03 1.267824907186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16654168e+00 -1.00453242e-01 2.34527286e-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 25 26 27 28 29 30 31 32 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007623763 -0.001358918 0.020953736 0.000355364 -0.012676695 -0.000663709 -0.006680341 0.010202187 0.000684648 0.016611907 0.000427375 -0.010689061 -0.015824643 -0.005384413 -0.000124254 -0.000604967 0.006450926 0.001212001 0.005269873 -0.004467159 -0.000038877 -0.000029900 0.008635237 0.001590608 -0.001798725 -0.005891467 0.000619597 -0.002008468 0.002317750 -0.014498194 -0.001736332 0.000672575 -0.014840514 0.021963379 -0.016134934 -0.001916089 -0.024805172 0.010288652 0.001712836 0.008095224 0.009773360 0.000342149 0.001907275 -0.000529225 -0.000009196 0.000976421 -0.002298712 -0.000216431 -0.006043489 -0.004362160 -0.000046350 0.000128267 0.003019538 0.000771668 0.000562460 -0.002855660 0.000026481 -0.000035879 0.002506424 0.000616251 -0.002104218 -0.002894937 -0.000137833 0.002663020 -0.000623765 0.001063999 0.000249570 -0.001714171 -0.000382679 -0.001568417 -0.001076519 0.006306073 -0.000094575 0.001779394 0.000010786 0.002493827 0.001032030 0.001312499 -0.001688184 -0.000750517 0.006308534 -0.004347992 0.002852810 0.000014225 0.001194756 0.003033503 -0.000032406 0.000860541 0.000657171 0.000003823 -0.000941320 0.000036217 0.000033947 -0.000643021 -0.000665899 0.000011732 0.024805172 0.006467420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.755997474941 -705.756038248529 -0.000040773588 -705.756122829961 -0.000084581432 -705.756122461288 0.000000368673 -705.756123168153 -0.000000706865 -705.756123226985 -0.000000058833 -705.756123250088 -0.000000023102 -705.756123250679 -0.000000000591 -705.756123250836 -0.000000000158 -705.756123250870 -0.000000000034 -705.756123251 10 7.022151487304e+02 -3.696428065853e+03 1.260195381270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.035635 -14.007058 -14.002154 -9.953352 -9.947302 -9.940326 -9.939991 -9.938713 -9.934808 -9.933150 -9.906792 -9.906490 -9.905391 -9.904759 -9.902702 -9.902503 -9.897399 -0.891797 -0.878539 -0.823427 -0.774137 -0.729162 -0.699777 -0.686565 -0.664972 -0.661203 -0.617118 -0.589987 -0.577705 -0.551915 -0.531391 -0.500649 -0.482560 -0.462298 -0.453156 -0.444943 -0.425107 -0.424546 -0.414039 -0.404858 -0.392637 -0.379924 -0.375197 -0.375030 -0.372418 -0.363610 -0.349934 -0.341842 -0.334360 -0.333412 -0.313483 -0.295789 -0.292580 -0.278142 -0.257858 -0.235481 -0.227544 -0.211132 -0.186024 -0.163677 -0.088783 -0.064270 -0.037248 -0.021520 0.028308 0.060079 0.072339 0.085519 0.088705 0.089464 0.106546 0.117811 0.120903 0.123286 0.129817 0.131987 0.132450 0.140219 0.144324 0.152756 0.158135 0.167937 0.174788 0.182979 0.193196 0.206384 0.206793 0.215897 0.224662 0.229251 0.235925 0.249558 0.262269 0.264038 0.279338 0.282442 0.291674 0.305802 0.306584 0.308380 0.315907 0.316633 0.320556 0.321797 0.338438 0.341479 0.344879 0.351148 0.355223 0.356513 0.358672 0.374661 0.381271 0.383335 0.388406 0.395572 0.402753 0.407847 0.420103 0.423711 0.428175 0.434330 0.439633 0.444472 0.460423 0.460652 0.475149 0.484326 0.492274 0.499379 0.507733 0.526604 0.546656 0.560745 0.591644 0.597206 0.599468 0.619009 0.626038 0.655838 0.657861 0.667757 0.676356 0.683889 0.706365 0.740049 0.756754 0.771258 0.796521 0.812892 0.831019 0.878836 0.884172 0.904965 0.914417 0.928194 0.940758 0.964275 0.975920 0.991999 1.014771 1.042633 1.044960 1.050054 1.089590 1.090897 1.097272 1.120486 1.135784 1.142073 1.148027 1.196680 1.217971 1.271631 1.300487 1.310096 1.354158 1.358802 1.382078 1.465412 1.471975 1.545452 1.556263 22.283767 22.395961 22.444445 22.515765 22.534598 22.559531 22.575548 22.601840 22.612120 22.629994 22.703173 22.754056 22.772974 22.803349 31.488905 31.540249 31.550881 22.047387 22.046714 22.046098 15.957119 15.955031 15.957807 15.957825 15.955357 15.954289 15.955583 15.954037 15.954719 15.954486 15.954348 15.953924 15.954384 15.953688 1.788496 1.832165 2.098538 1.516307 1.610974 1.647619 1.479694 1.558944 1.651401 1.606557 1.655721 1.710641 1.422961 1.592137 1.377019 1.235166 1.405649 1.300482 1.296655 1.006132 1.353789 1.460828 1.176704 1.386118 1.183943 1.021052 1.298115 1.107507 1.336361 1.180522 1.480326 0.969232 1.487502 1.429148 1.259606 1.386308 1.326914 1.203400 1.928163 1.131253 1.339023 1.875333 1.480373 1.616891 1.626503 1.358329 1.584660 1.630776 1.455523 1.126750 1.212166 1.905980 1.118373 1.184646 1.621012 1.211837 1.484997 1.306960 0.857445 1.153750 1.299363 1.284225 1.304993 1.254651 1.339792 1.403927 1.079096 1.366517 1.567473 1.462755 1.545304 1.365464 1.391754 1.427239 1.527508 1.300242 1.592499 1.319950 1.248927 1.174984 1.736149 1.392096 1.751130 1.087898 1.759091 2.312689 1.368109 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15908 0.83122 0.80838 0.70130 0.94351 0.93430 1.21637 0.07923 0.04332 0.43188 1.15978 0.83029 0.88975 0.76216 1.03477 1.05493 0.82223 0.07621 0.14315 0.28212 1.15983 0.83028 0.89586 0.75391 1.03920 1.06727 0.79434 0.06285 0.11263 0.28067 1.17442 0.81408 0.76689 0.32744 0.83128 0.94509 0.78684 -0.08467 -0.15444 0.18999 1.17432 0.81397 0.75282 0.41373 0.90987 0.90845 0.80033 -0.12853 -0.38196 0.21106 1.17432 0.81405 0.74507 0.54286 0.91926 0.91358 0.80133 0.03689 0.12739 0.28252 1.17431 0.81408 0.74355 0.54877 0.92639 0.90552 0.80589 0.06300 0.10471 0.28299 1.17438 0.81395 0.75006 0.57777 0.92719 0.93001 0.75093 0.11501 0.12717 0.23786 1.17441 0.81396 0.75196 0.57700 0.92670 0.93066 0.74507 0.11825 0.14099 0.24595 1.17426 0.81439 0.73360 0.70632 0.91873 0.81591 0.95171 0.20768 0.10951 0.21461 1.17426 0.81439 0.73362 0.70633 0.88776 0.84650 0.95197 0.18472 0.13087 0.21507 1.17441 0.81391 0.75734 0.56081 0.91886 0.95845 0.72016 0.00696 0.17587 0.22530 1.17432 0.81397 0.74550 0.55925 0.90038 0.93224 0.79845 0.02123 0.11574 0.26678 1.17443 0.81398 0.77257 0.37075 0.94128 0.86423 0.75829 -0.07842 -0.06258 0.21483 1.17439 0.81412 0.76585 0.49902 0.87015 0.95742 0.76215 0.13700 0.20252 0.22820 1.17444 0.81420 0.77474 0.46372 0.87217 0.96256 0.74852 0.08870 0.18261 0.22484 1.17441 0.81427 0.77009 0.46403 0.95918 0.86006 0.76940 0.16039 0.06801 0.23293 0.51802 0.24543 0.51789 0.24419 0.51797 0.26040 0.51584 0.25371 0.51065 0.25216 0.51321 0.26778 0.51064 0.25203 0.51324 0.26826 0.51051 0.25168 0.51051 0.25199 0.51092 0.21642 0.51692 0.26383 0.51608 0.24660 0.51516 0.24949 0.51457 0.24477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.148583 -0.055389 0.003168 0.403084 0.525934 -0.357263 -0.369203 -0.404313 -0.424940 -0.646717 -0.645494 -0.312085 -0.327850 0.230630 -0.410819 -0.306495 -0.272772 0.236542 0.237913 0.221636 0.230449 0.237191 0.219001 0.237323 0.218503 0.237810 0.237502 0.272662 0.219252 0.237316 0.235347 0.240659 0.00000 2.70416695e+00 -5.58598255e-02 -3.32203205e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8733 -0.1420 -0.0844 6.8753 -76.9636 -92.4282 -106.7713 9.6834 0.5421 1.2948 15.0907 -0.3738 -14.7169 9.6834 0.5421 1.2948 222.0601 -4.2769 0.8121 16.2695 -69.4655 -8.6309 -11.6251 -1.2396 -0.2154 3.8739 -8277.4265 -740.4257 -136.7396 519.1834 88.5255 0.1016 -24.6861 59.2090 -33.9089 -1657.7987 -1685.7725 -162.5500 -3.6437 20.8616 -10.8492 0 -705.7561233 8.978E-9 2.4E-5 11.2195987,-0.2779262,-10.9416725,7.1993703,0.4030023,0.9626154 C01 [X(C14H15N3)] 2.7041669 -0.0558598 -0.0332203 @ -0.000033631 -0.000018765 0.000053217 -0.000000479 -0.000039334 -0.000005710 0.000012112 0.000041731 0.000001709 0.000005614 -0.000006536 -0.000036450 -0.000077951 -0.000012556 -0.000008192 -0.000063534 -0.000011155 0.000002635 -0.000051503 0.000023367 0.000006127 0.000037504 0.000000932 0.000006750 0.000047397 0.000011104 0.000017577 0.000057766 0.000027957 0.000021822 0.000037998 -0.000017375 -0.000002880 0.000085695 -0.000008101 -0.000006158 -0.000025918 0.000020303 0.000005816 0.000030664 0.000032588 0.000002927 -0.000017481 -0.000020215 -0.000014130 -0.000020830 0.000032247 0.000009023 0.000005609 -0.000074346 -0.000001082 -0.000018594 -0.000000637 -0.000004544 0.000000317 -0.000006194 0.000008314 -0.000001903 0.000002487 -0.000011309 0.000001875 -0.000000856 -0.000001290 -0.000001688 0.000013860 -0.000012702 0.000005369 -0.000004411 0.000001514 0.000005577 -0.000018285 -0.000022393 0.000000158 0.000019063 -0.000001855 -0.000007956 0.000000891 -0.000002261 -0.000002626 0.000021236 0.000000003 -0.000019183 0.000001344 -0.000000561 0.000005290 -0.000008227 0.000002213 0.000003390 -0.000001827 -0.000000772 -0.000000725 -0.000003865 -0.000002505 0.000001666 0.000003576 -0.000004855 210.16989999999993 AuxInfo=1/0/N:10,11,12,8,9,13,6,7,17,16,15,5,14,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s1;s5;s12;s2s13;s3s14;s2;s3s16;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000231739 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:10,11,12,8,9,13,6,7,17,16,15,5,14,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s1;s5;s12;s2s13;s3s14;s2;s3s16;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20350.inp" -scrdir="/scratch/" chk=000231739-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 000231739 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000037 0.043953 0.011142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.922143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.2614221746 200 468 200 60 60 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:10,11,12,8,9,13,6,7,17,16,15,5,14,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s1;s5;s12;s2s13;s3s14;s2;s3s16;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.631906 0.000000 10.480879 2.861680 0.000000 1.395486 7.238632 9.110984 0.000000 4.291197 4.353095 6.301245 2.895718 0.000000 2.467136 6.693282 8.199066 1.436231 2.472525 0.000000 2.466731 6.525148 8.735244 1.433096 2.478047 2.451758 0.000000 3.745623 5.347797 6.804275 2.469370 1.428071 1.400202 2.818930 0.000000 3.743441 5.133108 7.432572 2.463565 1.426759 2.809907 1.402211 2.429927 0.000000 1.469223 9.515351 11.069242 2.483828 5.185716 2.879151 3.810105 4.279282 4.946985 0.000000 1.469107 9.392415 11.485404 2.481549 5.187521 3.810058 2.877835 4.950693 4.280039 2.541461 0.000000 5.749034 2.898814 4.949005 4.353616 1.458828 3.828457 3.793369 2.549639 2.489814 6.620633 6.598648 0.000000 6.709591 2.458810 3.778775 5.333938 2.545057 4.499959 5.014113 3.102008 3.798783 7.377999 7.712952 1.375611 0.000000 8.126583 1.384735 2.456657 6.739955 3.880721 5.957484 6.287359 4.561011 4.976015 8.833969 9.066778 2.495564 1.460127 0.000000 9.171463 2.434665 1.360018 7.814183 5.060441 6.858392 7.525682 5.468921 6.274809 9.722403 10.220201 3.789513 2.515434 1.432344 0.000000 9.990963 1.359323 2.429007 8.597881 5.711888 8.034341 7.863702 6.674746 6.466134 10.867675 10.736393 4.256221 3.683191 2.339277 2.708474 0.000000 10.841223 2.435863 1.369666 9.448132 6.559707 8.708814 8.870731 7.312755 7.499436 11.584185 11.709710 5.116437 4.211430 2.751757 2.318810 1.417015 0.000000 2.719386 7.483749 8.705273 2.198964 3.450339 1.093607 3.451774 2.152448 3.903304 2.526959 4.182557 4.700070 5.156665 6.609495 7.346522 8.795967 9.347473 0.000000 2.724563 7.209104 9.586115 2.198801 3.454688 3.453755 1.093356 3.912011 2.155416 4.187808 2.531708 4.645166 5.939135 7.129480 8.427601 8.511332 9.610338 4.374776 0.000000 4.615067 5.261918 6.258687 3.450266 2.188833 2.149926 3.914786 1.096017 3.432103 4.889980 5.915892 2.799528 2.829164 4.242252 4.899225 6.512295 6.946951 2.448934 5.007958 0.000000 4.622818 4.845700 7.411415 3.450798 2.178033 3.907223 2.158993 3.427081 1.097326 5.920643 4.904269 2.685098 4.060228 4.990938 6.382271 6.105730 7.276649 5.000629 2.463082 4.345602 0.000000 2.144479 9.474322 10.869886 2.827102 5.237336 2.878233 4.183871 4.206724 5.179084 1.108805 3.282200 6.618615 7.261062 8.712643 9.518917 10.810251 11.453123 2.332132 4.682977 4.678901 6.191066 0.000000 2.108727 10.549563 12.161196 3.387641 6.202119 3.963884 4.575361 5.363051 5.824946 1.101096 2.575248 7.650894 8.455015 9.907394 10.816735 11.905860 12.654675 3.615136 4.737024 5.991039 6.730152 1.786346 0.000000 2.143580 9.452574 10.851071 2.817636 5.220860 2.864562 4.173703 4.190463 5.165196 1.108759 3.286531 6.600413 7.243553 8.693507 9.501424 10.787719 11.431843 2.320473 4.675711 4.661858 6.177411 1.793790 1.786276 0.000000 2.109211 10.457003 12.481198 3.386672 6.203730 4.576282 3.962805 5.828193 5.363634 2.576050 1.101098 7.635264 8.702605 10.082685 11.195565 11.805775 12.751576 4.732447 3.619651 6.723225 6.005362 3.344084 2.133275 3.353807 0.000000 2.143366 9.281742 11.481763 2.818526 5.231514 4.177125 2.869883 5.175797 4.200792 3.285305 1.108809 6.577148 7.750155 9.050471 10.252470 10.604989 11.631064 4.672599 2.331151 6.181032 4.687355 3.759107 3.352368 4.167951 1.786688 0.000000 2.143696 9.275739 11.480233 2.818533 5.229724 4.178151 2.867516 5.175689 4.197969 3.283447 1.108866 6.574331 7.749313 9.048085 10.252210 10.598376 11.626595 4.674832 2.326718 6.181074 4.683483 4.165020 3.344748 3.762292 1.786887 1.793351 0.000000 6.288894 2.494854 5.040702 4.918556 2.184351 4.656830 4.062145 3.501043 2.660877 7.317424 6.939419 1.099496 2.100686 2.663275 4.087871 3.809739 4.907609 5.614025 4.714255 3.879492 2.385130 7.386274 8.295267 7.366729 8.018317 6.816129 6.810580 0.000000 6.602505 3.416728 4.039790 5.293186 2.842926 4.218270 5.270710 2.858363 4.246108 7.060184 7.757769 2.157725 1.097898 2.174101 2.680826 4.512581 4.772867 4.665719 6.288583 2.219241 4.738220 6.856039 8.158309 6.841216 8.674053 7.884600 7.886645 3.095171 0.000000 9.053567 3.428819 2.092201 7.749709 5.192292 6.644273 7.663733 5.307977 6.525640 9.443937 10.212087 4.126471 2.753087 2.200959 1.096566 3.805039 3.302786 6.978417 8.640407 4.554163 6.806514 9.175465 10.544985 9.160769 11.129951 10.312601 10.315039 4.667703 2.456533 0.000000 10.509240 2.092936 3.419998 9.131495 6.300125 8.710968 8.258073 7.396409 6.858268 11.485711 11.132396 4.883274 4.548991 3.322727 3.804616 1.096151 2.191259 9.543702 8.790830 7.353832 6.333965 11.478350 12.491942 11.454425 12.220839 10.941823 10.932939 4.223264 5.467478 4.901177 0.000000 11.925523 3.426129 2.105400 10.531410 7.639475 9.803117 9.923205 8.407167 8.542139 12.678155 12.773481 6.190339 5.305802 3.846173 3.303069 2.199521 1.094416 10.438470 10.633912 8.031621 8.264784 12.544475 13.747776 12.522535 13.821941 12.677292 12.672168 5.920230 5.845605 4.187165 2.554763 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:10,11,12,8,9,13,6,7,17,16,15,5,14,4,3,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32NN2N2C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;;s4;s4;s5s6;s5s7;s1;s1;s5;s12;s2s13;s3s14;s2;s3s16;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0476952 0.1430484 0.1339383 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= 8778 NPrTT= 44953 LenC2= 7311 LenP2D= 23873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.14D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.548175873348 -705.623118421532 -0.074942548184 -705.709914119619 -0.086795698087 -705.719652360814 -0.009738241195 -705.754815774778 -0.035163413964 -705.755939221987 -0.001123447210 -705.756107480481 -0.000168258493 -705.756145817694 -0.000038337213 -705.756151100936 -0.000005283242 -705.756129564271 0.000021536665 -705.756129720568 -0.000000156297 -705.756129741643 -0.000000021075 -705.756129849970 -0.000000108327 -705.756129860095 -0.000000010126 -705.756129860423 -0.000000000328 -705.756129860476 -0.000000000053 -705.756129860501 -0.000000000025 -705.756129861 17 7.022151358493e+02 -3.696428219951e+03 1.260195532067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084803. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 2.53D+03 4.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 4.09D+02 4.58D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 2.91D+00 2.05D-01. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 1.10D-03 3.48D-03. 68 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 1.45D-07 5.16D-05. 14 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 1.35D-11 4.04D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 2.06D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 481.408 -0.072 163.068 -0.124 -0.163 77.267 994.568 -19.460 349.424 -0.285 -0.531 118.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.900S 2017-12-21T02:53:46.000+01:00 -14.03562 -14.00706 -14.00215 -9.95336 -9.94730 -9.94033 -9.93998 -9.93871 -9.93481 -9.93315 -9.90679 -9.90649 -9.90539 -9.90476 -9.90270 -9.90251 -9.89740 -0.89179 -0.87854 -0.82343 -0.77414 -0.72916 -0.69978 -0.68656 -0.66497 -0.66120 -0.61712 -0.58999 -0.57770 -0.55192 -0.53139 -0.50065 -0.48256 -0.46230 -0.45315 -0.44494 -0.42510 -0.42454 -0.41404 -0.40486 -0.39264 -0.37992 -0.37520 -0.37503 -0.37242 -0.36361 -0.34993 -0.34184 -0.33436 -0.33341 -0.31348 -0.29579 -0.29258 -0.27814 -0.25786 -0.23548 -0.22754 -0.21113 -0.18602 -0.16367 -0.08878 -0.06427 -0.03725 -0.02152 0.02831 0.06009 0.07234 0.08552 0.08870 0.08947 0.10655 0.11782 0.12092 0.12328 0.12981 0.13206 0.13246 0.14022 0.14432 0.15275 0.15813 0.16793 0.17478 0.18298 0.19319 0.20639 0.20680 0.21589 0.22466 0.22926 0.23592 0.24956 0.26223 0.26404 0.27931 0.28242 0.29167 0.30580 0.30657 0.30838 0.31588 0.31664 0.32055 0.32177 0.33843 0.34146 0.34488 0.35114 0.35520 0.35651 0.35866 0.37466 0.38126 0.38333 0.38841 0.39555 0.40273 0.40784 0.42009 0.42371 0.42815 0.43433 0.43963 0.44446 0.46042 0.46065 0.47516 0.48432 0.49227 0.49936 0.50771 0.52661 0.54667 0.56074 0.59166 0.59720 0.59947 0.61900 0.62603 0.65582 0.65786 0.66775 0.67635 0.68388 0.70636 0.74004 0.75674 0.77123 0.79652 0.81289 0.83102 0.87883 0.88418 0.90496 0.91440 0.92818 0.94076 0.96426 0.97592 0.99199 1.01477 1.04258 1.04500 1.05006 1.08957 1.09088 1.09726 1.12048 1.13579 1.14208 1.14803 1.19667 1.21799 1.27161 1.30049 1.31008 1.35414 1.35881 1.38205 1.46541 1.47197 1.54546 1.55625 22.28377 22.39596 22.44445 22.51576 22.53460 22.55953 22.57555 22.60184 22.61212 22.62999 22.70317 22.75406 22.77297 22.80335 31.48891 31.54026 31.55088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.148631 -0.055329 0.003210 0.403065 0.525980 -0.357300 -0.369171 -0.404369 -0.424940 -0.646864 -0.645301 -0.312117 -0.327915 0.230622 -0.410882 -0.306534 -0.272788 0.236530 0.237937 0.221641 0.230464 0.237223 0.219032 0.237374 0.218460 0.237784 0.237487 0.272682 0.219282 0.237345 0.235362 0.240660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.148631 -0.055329 0.003210 0.403065 0.525980 -0.120771 -0.131233 -0.182729 -0.194475 0.046765 0.048430 -0.039435 -0.108633 0.230622 -0.173537 -0.071172 -0.032128 0.00000 2.70394262e+00 -7.80469321e-02 6.13809411e-03 4.81407896e+02 -7.17158847e-02 1.63068014e+02 -1.23553517e-01 -1.62945232e-01 7.72668121e+01 -3.9551 -0.0007 -0.0005 0.0007 4.6821 10.4743 35.6860 38.1173 56.4141 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.5814 38.0942 56.2853 76.0713 85.1708 119.0121 158.2479 160.5664 202.0444 211.6421 218.0393 256.4895 283.7379 376.2646 395.3682 402.7543 424.2133 446.2254 497.8065 500.9017 524.6048 544.0665 594.6595 635.5944 659.5694 725.3803 737.5407 759.0945 804.4672 816.5404 828.8819 835.8023 871.6569 878.5977 923.7738 943.2282 945.5632 948.8926 957.1907 967.7161 995.9125 1004.7188 1033.6908 1056.6501 1107.0461 1111.4046 1132.2024 1140.9244 1167.5219 1198.7745 1218.4815 1230.5290 1254.4145 1259.7829 1296.6435 1302.3020 1328.6639 1336.9210 1367.9302 1375.0754 1391.6031 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