Gaussian 09 GINC-KIMIK2035 CBGUSER 000258962 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 233.61219999999992 0 1 AuxInfo=1/0/N:11,17,16,15,13,5,6,7,8,14,9,12,10,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.2,12.3,13.3,15.1/rA:33ClNNN1CCCCCC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s10;s10;s4s9;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28996.inp" -scrdir="/scratch/" chk=000258962.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258962 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 35 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 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 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 R34 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 15 15 16 16 17 12 5 6 9 7 8 10 14 7 18 19 8 20 21 22 23 24 25 11 14 26 12 13 27 28 29 15 16 30 17 31 17 32 33 1.7234 1.5022 1.5039 1.5097 1.5004 1.4975 1.442 1.1545 1.5416 1.1128 1.1112 1.5425 1.1121 1.1124 1.113 1.111 1.1118 1.1128 1.5346 1.4758 1.1289 1.4118 1.4079 1.0976 1.0956 1.1007 1.3955 1.3965 1.0886 1.3977 1.0908 1.3981 1.09 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 5 5 6 7 7 8 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 2 11 11 14 3 3 12 9 9 9 27 27 28 1 1 10 10 10 16 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 6 9 9 8 10 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 14 26 14 26 26 12 13 13 27 28 29 28 29 29 10 15 15 16 30 30 17 31 31 17 32 32 16 33 33 109.2585 111.2488 110.9004 109.8347 113.2551 115.0587 109.2682 112.7529 108.8993 109.5698 108.5907 107.6667 109.4144 108.9315 112.7599 108.4241 109.6489 107.5558 108.4821 111.9887 109.5891 109.9613 109.4645 107.3303 108.2886 108.7365 113.0186 109.3119 109.5642 107.8702 111.0594 108.3485 112.0813 107.9374 109.3342 107.9385 117.9486 123.9441 118.0024 111.3147 111.9379 111.1493 107.3747 107.2739 107.5594 120.3871 118.0119 121.597 120.4977 120.1831 119.3181 119.4556 120.1168 120.426 120.5944 119.5645 119.8404 119.8503 119.8939 120.2557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 4 4 14 14 9 9 20 20 -1 -2 181.2786 estimate D2E/DX2|estimate D2E/DX2 180.3775 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 14 14 14 26 26 26 3 3 13 13 3 3 12 12 1 1 10 10 10 10 30 30 12 12 31 31 13 13 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 11 14 26 11 14 26 5 22 23 5 22 23 6 24 25 6 24 25 12 13 12 13 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 27 28 29 27 28 29 27 28 29 1 15 1 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 60.3812 -61.7177 178.8479 -176.8456 61.0555 -58.3789 -60.5068 -178.8758 61.8029 176.5124 58.1433 -61.178 59.3501 177.7357 -63.2699 -178.8262 -60.4406 58.5538 61.7223 -59.8219 -178.8136 -168.1059 70.3499 -48.6418 -61.6379 179.6835 59.9363 169.1653 50.4866 -69.2605 79.7379 -104.0673 -152.773 23.4219 -60.5905 62.1898 179.8673 63.4028 -173.8169 -56.1394 -179.2496 -56.4693 61.2082 60.6696 178.9828 -63.0078 179.3542 -62.3326 55.6768 -63.4825 54.8307 172.84 167.3252 -72.4948 47.8066 48.6915 168.8716 -70.827 -68.4802 51.6999 172.0012 -2.6579 176.6049 -179.083 0.1798 -175.902 4.4827 0.291 -179.3243 178.8748 -0.653 -0.4049 -179.9326 -0.5377 179.758 179.0809 -0.6233 0.1582 -179.7215 179.6845 -0.1952 0.3087 -179.8121 -179.9878 -0.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8545 LenP2D= 27786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.77D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00422 0.00489 0.00562 0.00717 0.00905 0.01504 0.01764 0.01821 0.02002 0.02078 0.02102 0.02121 0.02124 0.02138 0.02142 0.02535 0.03165 0.04205 0.04475 0.04724 0.04905 0.05286 0.05355 0.05562 0.05570 0.05675 0.06058 0.06103 0.07303 0.07821 0.08226 0.08665 0.08774 0.08845 0.08951 0.08966 0.09736 0.10210 0.12622 0.14935 0.15339 0.15762 0.15969 0.16006 0.16009 0.16040 0.16053 0.16681 0.16905 0.18166 0.19881 0.20443 0.21085 0.21977 0.22577 0.25388 0.27017 0.27233 0.28213 0.28342 0.29643 0.30194 0.30805 0.31086 0.31972 0.32097 0.32235 0.32273 0.32300 0.32334 0.32343 0.32402 0.32521 0.33052 0.33663 0.33975 0.34059 0.34725 0.34830 0.34994 0.35054 0.35129 0.35594 0.36967 0.38712 0.42438 0.44857 0.45754 0.45841 0.47955 0.49242 1.18938 RFO step: Lambda=-4.02766111D-08. 1 2 0.00074581 0.00000039 0.00000016 0.00000007 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 R34 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.47148 2.81494 2.81579 2.82447 2.80644 2.79150 2.67849 2.25400 2.90260 2.11369 2.08343 2.90629 2.08734 2.11384 2.10541 2.07842 2.08618 2.10743 2.93143 2.80834 2.12259 2.69856 2.70076 2.08431 2.08292 2.08405 2.65514 2.66346 2.06791 2.67220 2.06758 2.66882 2.07019 2.06802 1.91669 1.96738 1.95012 1.93879 2.08206 2.07271 1.91896 1.94857 1.90890 1.90228 1.88823 1.89578 1.93491 1.89965 1.94123 1.89884 1.89737 1.89089 1.93098 1.91511 1.91834 1.89726 1.90824 1.89337 1.91484 1.90673 1.95182 1.89791 1.89790 1.89382 1.97213 1.91197 1.93701 1.89795 1.88786 1.85267 2.14009 2.12106 2.02131 1.91943 1.93877 1.91963 1.88028 1.89762 1.90725 2.10487 2.03361 2.14320 2.12947 2.07240 2.08107 2.09155 2.08354 2.10768 2.10191 2.08406 2.09706 2.07833 2.09240 2.11239 3.17251 3.15032 1.01086 -1.10272 3.08184 -3.08568 1.08393 -1.01470 -1.02109 -3.10901 1.09223 3.06558 0.97767 -1.10428 0.98217 3.10112 -1.14192 -3.13265 -1.01370 1.02645 1.00686 -1.08651 3.11598 -2.76559 1.42424 -0.65646 -0.99822 -3.07723 1.10916 2.77045 0.69144 -1.40536 1.05910 -2.12533 -2.76118 0.33758 -1.00565 1.09839 -3.12076 1.13548 -3.04367 -0.97963 -3.08930 -0.98527 1.07877 1.00969 3.09412 -1.13000 3.09808 -1.10067 0.95839 -1.12932 0.95511 3.01418 2.96163 -1.24159 0.87222 0.83477 2.91474 -1.25463 -1.17002 0.90995 3.02376 0.05396 3.13443 -3.04707 0.03340 -3.11191 0.05341 -0.01039 -3.12826 3.05463 -0.05596 -0.02817 -3.13875 -0.01758 -3.14046 3.10018 -0.02271 -0.00143 -3.12988 3.10872 -0.01973 0.02364 -3.13126 -3.13680 -0.00851 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 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0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.00001 -0.00001 0.00005 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00036 0.00007 0.00003 0.00002 -0.00010 0.00003 -0.00013 -0.00002 0.00002 -0.00003 0.00006 0.00007 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00008 0.00007 -0.00002 0.00001 -0.00002 0.00007 -0.00004 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00015 -0.00012 0.00016 0.00034 0.00034 -0.00015 0.00005 -0.00002 0.00002 0.00008 0.00003 -0.00003 0.00000 0.00004 0.00005 -0.00006 -0.00002 0.00014 0.00003 0.00012 -0.00015 -0.00003 -0.00012 0.00010 0.00006 0.00000 -0.00017 0.00003 -0.00003 -0.00015 -0.00006 -0.00008 0.00014 0.00003 0.00014 0.00002 -0.00004 0.00003 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00008 0.00005 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-0.00003 -0.00003 0.00002 0.00009 0.00007 -0.00002 0.00001 -0.00002 0.00007 -0.00004 -0.00001 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00016 -0.00014 0.00016 0.00043 0.00035 -0.00017 0.00005 -0.00003 0.00003 0.00007 0.00005 -0.00003 0.00000 0.00004 0.00006 -0.00006 0.00000 0.00015 0.00003 0.00013 -0.00018 -0.00002 -0.00012 0.00010 0.00007 -0.00002 -0.00017 0.00004 -0.00002 -0.00015 -0.00006 -0.00009 0.00016 0.00004 0.00012 0.00005 -0.00009 0.00004 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00009 0.00007 -0.00017 0.00004 -0.00003 0.00000 0.00014 -0.00009 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00016 0.00022 0.00026 0.00019 -0.00007 -0.00002 -0.00009 -0.00014 -0.00019 -0.00021 0.00016 0.00011 0.00009 0.00060 0.00066 0.00071 0.00039 0.00045 0.00051 -0.00026 -0.00015 -0.00010 0.00122 0.00133 0.00138 0.00045 0.00055 0.00055 -0.00106 -0.00095 -0.00096 -0.00071 -0.00064 0.00082 0.00089 -0.00001 0.00000 -0.00026 -0.00004 -0.00003 -0.00028 0.00007 0.00009 -0.00017 -0.00027 -0.00023 -0.00033 -0.00025 -0.00022 -0.00032 -0.00026 -0.00023 -0.00032 0.00009 0.00013 0.00013 0.00016 0.00020 0.00020 -0.00010 -0.00006 -0.00006 0.00017 0.00003 0.00010 -0.00004 0.00000 0.00017 0.00007 0.00024 -0.00019 -0.00015 -0.00006 -0.00002 -0.00001 0.00002 -0.00018 -0.00015 0.00013 -0.00001 0.00008 -0.00006 -0.00009 0.00005 -0.00012 0.00002 3.47108 2.81501 2.81582 2.82450 2.80630 2.79151 2.67832 2.25400 2.90262 2.11366 2.08349 2.90636 2.08738 2.11384 2.10543 2.07843 2.08617 2.10743 2.93140 2.80831 2.12261 2.69864 2.70083 2.08429 2.08293 2.08403 2.65521 2.66342 2.06790 2.67215 2.06758 2.66884 2.07018 2.06801 1.91671 1.96722 1.94999 1.93894 2.08249 2.07306 1.91879 1.94862 1.90887 1.90231 1.88830 1.89583 1.93488 1.89965 1.94127 1.89890 1.89731 1.89088 1.93112 1.91514 1.91847 1.89709 1.90822 1.89325 1.91493 1.90680 1.95180 1.89774 1.89794 1.89379 1.97198 1.91191 1.93692 1.89811 1.88791 1.85280 2.14014 2.12097 2.02135 1.91945 1.93878 1.91958 1.88030 1.89760 1.90727 2.10496 2.03368 2.14303 2.12951 2.07236 2.08107 2.09168 2.08344 2.10763 2.10188 2.08409 2.09706 2.07831 2.09241 2.11239 3.17254 3.15016 1.01108 -1.10245 3.08204 -3.08575 1.08391 -1.01479 -1.02123 -3.10920 1.09202 3.06574 0.97778 -1.10419 0.98277 3.10178 -1.14121 -3.13226 -1.01325 1.02695 1.00660 -1.08666 3.11588 -2.76437 1.42556 -0.65509 -0.99777 -3.07668 1.10971 2.76940 0.69049 -1.40631 1.05839 -2.12597 -2.76036 0.33847 -1.00566 1.09839 -3.12102 1.13544 -3.04370 -0.97991 -3.08923 -0.98518 1.07860 1.00942 3.09389 -1.13034 3.09783 -1.10089 0.95807 -1.12958 0.95489 3.01385 2.96172 -1.24146 0.87235 0.83493 2.91493 -1.25443 -1.17011 0.90989 3.02371 0.05413 3.13447 -3.04697 0.03336 -3.11191 0.05358 -0.01033 -3.12802 3.05444 -0.05611 -0.02823 -3.13877 -0.01758 -3.14044 3.10000 -0.02286 -0.00130 -3.12989 3.10880 -0.01978 0.02354 -3.13121 -3.13692 -0.00849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.003134 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.766052e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 13 13 15 15 16 16 17 12 5 6 9 7 8 10 14 7 18 19 8 20 21 22 23 24 25 11 14 26 12 13 27 28 29 15 16 30 17 31 17 32 33 1.837 1.4896 1.4901 1.4946 1.4851 1.4772 1.4174 1.1928 1.536 1.1185 1.1025 1.5379 1.1046 1.1186 1.1141 1.0999 1.104 1.1152 1.5512 1.4861 1.1232 1.428 1.4292 1.103 1.1022 1.1028 1.405 1.4094 1.0943 1.4141 1.0941 1.4123 1.0955 1.0943 -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 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 A54 A55 A56 A57 A58 A59 A60 5 5 6 7 7 8 2 2 2 7 7 18 2 2 2 8 8 20 3 3 3 5 5 22 3 3 3 6 6 24 2 2 2 11 11 14 3 3 12 9 9 9 27 27 28 1 1 10 10 10 16 12 12 17 13 13 17 15 15 16 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 6 9 9 8 10 10 7 18 19 18 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 11 14 26 14 26 26 12 13 13 27 28 29 28 29 29 10 15 15 16 30 30 17 31 31 17 32 32 16 33 33 109.8184 112.7229 111.7339 111.0842 119.2931 118.7577 109.9482 111.6451 109.3719 108.9928 108.1875 108.6201 110.8622 108.842 111.2244 108.7957 108.7114 108.3398 110.6369 109.7278 109.9128 108.7051 109.3341 108.4822 109.712 109.2477 111.8311 108.7421 108.7415 108.5076 112.9945 109.5481 110.9824 108.7445 108.1665 106.1502 122.6181 121.5277 115.8123 109.9752 111.0836 109.9865 107.7323 108.7253 109.2773 120.5999 116.5172 122.7964 122.0098 118.7396 119.2368 119.8367 119.3779 120.7612 120.4304 119.4081 120.1528 119.0794 119.8854 121.0308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 4 14 9 20 -1 181.7716 -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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 14 14 14 26 26 26 3 3 13 13 3 3 12 12 1 1 10 10 10 10 30 30 12 12 31 31 13 13 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 11 14 26 11 14 26 5 22 23 5 22 23 6 24 25 6 24 25 12 13 12 13 3 22 23 3 22 23 3 22 23 3 24 25 3 24 25 3 24 25 27 28 29 27 28 29 27 28 29 1 15 1 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 57.918 -63.181 176.5767 -176.7965 62.1045 -58.1378 -58.5044 -178.1329 62.5799 175.6449 56.0164 -63.2708 56.2741 177.6811 -65.4273 -179.4875 -58.0805 58.8111 57.6887 -62.2522 178.5324 -158.4564 81.6027 -37.6126 -57.1936 -176.3123 63.5501 158.7353 39.6166 -80.521 60.6819 -121.7724 -158.204 19.3417 -57.6194 62.9329 -178.8063 65.0584 -174.3894 -56.1286 -177.0039 -56.4517 61.8091 57.8508 177.28 -64.7444 177.507 -63.0638 54.9117 -64.7052 54.724 172.6996 169.6888 -71.1379 49.9748 47.8289 167.0022 -71.8851 -67.0371 52.1362 173.2489 3.0919 179.5898 -174.5843 1.9136 -178.2994 3.0602 -0.5956 -179.236 175.0174 -3.2061 -1.6139 -179.8374 -1.007 -179.9352 177.6269 -1.3013 -0.0821 -179.3288 178.1164 -1.1303 1.3542 -179.408 -179.7256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.61219999999992 AuxInfo=1/0/N:11,17,16,15,13,5,6,7,8,14,9,12,10,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.2,12.3,13.3,15.1/rA:33ClNNN1CCCCCC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s10;s10;s4s9;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232952 0.000000 2.967797 2.892991 0.000000 8.472485 3.430816 5.972367 0.000000 4.117033 1.502235 2.468709 4.853890 0.000000 5.016904 1.503945 2.464015 3.624126 2.451310 0.000000 3.310838 2.482299 1.500439 5.870007 1.541637 2.894200 0.000000 4.382291 2.486609 1.497500 4.903101 2.899477 1.542464 2.453285 0.000000 6.329399 1.509655 4.299930 2.630066 2.485879 2.482105 3.838019 3.837998 0.000000 2.724924 4.289256 1.442002 7.285305 3.772254 3.785393 2.457480 2.480138 5.729173 0.000000 6.993287 2.509817 5.219752 3.421015 2.959015 3.846575 4.345441 4.994634 1.534641 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2.165078 3.863344 1.099853 3.396492 4.638772 2.662902 4.997759 2.811939 3.930205 5.848470 4.074071 4.924506 4.989792 2.469519 2.486719 4.901945 4.099197 1.796633 0.000000 4.881284 3.436842 2.115662 5.418533 3.877963 2.162186 3.395774 1.103961 4.625905 2.645896 5.953942 3.921285 2.715052 4.883867 4.899944 3.983501 4.932764 4.116205 4.911561 2.500374 2.450580 3.732287 4.225097 0.000000 5.296020 2.772914 2.156625 4.920388 3.335108 2.170503 2.756844 1.115204 4.123445 2.969280 5.170049 4.359928 3.047840 4.365477 5.412942 4.419107 5.444651 4.040007 4.123643 2.451791 3.089158 2.557432 3.761889 1.801115 0.000000 6.173170 2.167465 4.552108 3.175918 2.810918 2.740059 4.225175 4.188572 1.123226 5.927879 2.180479 6.654415 6.897853 2.097326 8.042947 8.244759 8.761822 2.652445 3.166511 3.032076 2.571741 4.748380 4.909206 4.830817 4.725453 0.000000 7.889577 3.476169 6.276780 3.405851 4.036563 4.650389 5.465089 5.941074 2.189038 7.676739 1.102967 8.423371 8.611475 2.623581 9.821584 9.988411 10.542846 4.304649 3.660171 4.738654 4.913614 5.586364 6.077015 6.793228 6.082714 2.557478 0.000000 6.387679 2.906020 5.245174 4.512640 2.783740 4.261850 4.212863 5.316540 2.202599 6.565000 1.102234 7.106714 7.667330 3.426482 8.491253 8.973711 9.347270 2.985545 2.167298 4.755901 4.455439 4.467298 4.603809 6.263002 5.574618 2.475863 1.781012 0.000000 7.187311 2.728279 5.340373 3.686907 3.201815 4.133011 4.347958 5.082037 2.189081 6.677157 1.102833 7.494701 7.525619 2.816961 8.846845 8.880756 9.478944 3.895198 2.660330 4.340164 4.727414 4.185345 5.000331 6.077597 4.987648 3.098560 1.792701 1.798272 0.000000 5.016479 4.919649 2.708574 7.210693 4.993137 4.088177 3.839883 2.563595 6.338147 2.178075 7.398073 3.417833 1.094293 6.685250 3.907605 2.165788 3.433625 5.444607 5.833583 4.473714 4.576291 3.777767 4.393221 2.303603 2.414722 6.742717 8.364732 7.619178 7.252689 0.000000 2.847785 7.401288 4.658185 10.637438 6.429843 7.001441 5.213611 5.910580 8.689631 3.465771 9.408363 2.163217 3.907437 9.713211 1.094116 3.435529 2.186158 6.250108 7.026894 7.933080 6.858008 5.747472 4.605206 5.883172 6.423587 8.674726 10.442233 9.012846 9.523288 5.001527 0.000000 5.726690 7.268003 4.651121 9.673198 7.077287 6.438904 5.732403 4.926424 8.707413 3.465415 9.724456 3.894982 2.168636 9.139761 3.433276 1.095497 2.179207 7.380497 7.869010 6.878201 6.731539 5.723489 5.904983 4.496354 4.886885 9.018552 10.728399 9.817478 9.583109 2.481932 4.349603 0.000000 4.940783 8.282348 5.393947 11.178471 7.659489 7.625236 6.270030 6.232393 9.700944 3.976716 10.584635 3.430088 3.445727 10.444373 2.176993 2.187594 1.094349 7.720582 8.362414 8.329476 7.677819 6.505071 5.998054 5.941300 6.476023 9.844667 11.632440 10.416128 10.553609 4.342376 2.519025 2.526723 0.000000 0.9482883 0.2020542 0.1744081 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= 202 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8516 LenP2D= 27635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.22D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1127.96858498595 -1128.01206212580 -0.043477139850 -1128.15699088049 -0.144928754692 -1127.60207613094 0.554914749553 -1128.17901132393 -0.576935192993 -1128.24192778384 -0.062916459906 -1128.24239449657 -0.000466712738 -1128.24244515212 -0.000050655548 -1128.24246339911 -0.000018246986 -1128.24237127562 0.000092123486 -1128.24237131011 -0.000000034490 -1128.24237139643 -0.000000086316 -1128.24237160062 -0.000000204193 -1128.24237163700 -0.000000036383 -1128.24237163825 -0.000000001246 -1128.24237163833 -0.000000000084 -1128.24237163832 0.000000000016 -1128.24237164 17 1.123972054471e+03 -5.202692826001e+03 1.672184070962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.17381918e-01 -7.29570669e-01 4.32817052e-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 33 17 7 7 7 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 1 -0.015897653 -0.041560738 -0.014137434 0.000016268 -0.007172362 -0.011869081 0.000835014 0.014826127 0.013479558 -0.048081058 0.071377291 -0.012322126 -0.001508113 0.002591876 0.011756441 -0.000757344 0.009445813 0.007742855 -0.002228423 -0.009093242 -0.007102725 0.000873151 -0.006283903 -0.008033589 0.007126150 0.002348924 0.002247938 -0.013595798 -0.005478414 -0.007486480 -0.004519454 -0.005250515 0.007333617 0.013794380 0.025198003 0.010506399 -0.005331143 0.003959432 0.000395184 0.044946489 -0.067581030 0.007917186 0.006069716 -0.005026306 -0.000219358 0.005062365 0.010233586 0.003116273 0.010230643 0.002666302 0.000950799 0.000654589 0.000678566 -0.003204096 0.002414260 0.003467048 -0.003024709 0.001342541 -0.003736036 0.001952768 0.000998805 -0.003352176 -0.000296823 -0.000812608 0.002600265 -0.001355937 -0.002521479 0.003673698 -0.002849155 -0.001171275 -0.003040466 0.003038260 -0.001694750 -0.001208557 0.001656444 0.000918401 0.003470403 0.003703805 -0.003589313 -0.000383233 -0.002535071 0.001378644 -0.004517373 -0.001500043 0.001664664 0.003336100 -0.000015072 -0.003294838 0.002429091 0.000075818 0.000814584 -0.002345598 -0.000985547 0.001413383 0.003366274 0.001180311 0.004449202 0.000361152 -0.000116407 0.071377291 0.014044934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.25548054765 -1128.25548915485 -0.000008607200 -1128.25548904489 0.000000109965 -1128.25548920140 -0.000000156511 -1128.25548923439 -0.000000032987 -1128.25548923817 -0.000000003785 -1128.25548923850 -0.000000000332 -1128.25548923857 -0.000000000065 -1128.25548923852 0.000000000050 -1128.25548924 9 1.123490080287e+03 -5.179886437392e+03 1.660976206646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V -100.704145 -14.020281 -14.020081 -14.014163 -9.983934 -9.965141 -9.960009 -9.952413 -9.937538 -9.934528 -9.933806 -9.932523 -9.919643 -9.914754 -9.913778 -9.912161 -9.912055 -9.183165 -7.008766 -6.995385 -6.994884 -0.886759 -0.859330 -0.837492 -0.799664 -0.759089 -0.729444 -0.709033 -0.687435 -0.670670 -0.633058 -0.606828 -0.588915 -0.556264 -0.543060 -0.513597 -0.493691 -0.476331 -0.457347 -0.439998 -0.432111 -0.427000 -0.422618 -0.407089 -0.402668 -0.387156 -0.382920 -0.372865 -0.366027 -0.358999 -0.346868 -0.343042 -0.334259 -0.327128 -0.325260 -0.318864 -0.315177 -0.304231 -0.298409 -0.292188 -0.288093 -0.267491 -0.251361 -0.224837 -0.189919 -0.177995 -0.047509 -0.041391 -0.024670 -0.018912 -0.015844 0.056616 0.076650 0.080929 0.084366 0.092436 0.095136 0.107996 0.112098 0.113795 0.122085 0.124078 0.128883 0.135836 0.139453 0.143190 0.149018 0.159845 0.166243 0.167926 0.169448 0.181356 0.181969 0.189456 0.190852 0.206031 0.209450 0.215383 0.230048 0.248138 0.250012 0.252806 0.262471 0.266759 0.274470 0.296540 0.299779 0.308233 0.318778 0.321589 0.333093 0.339059 0.342789 0.349026 0.355937 0.362612 0.363656 0.370437 0.374433 0.383953 0.387783 0.399045 0.403076 0.408045 0.416817 0.422783 0.424784 0.428743 0.449782 0.456549 0.467421 0.473416 0.477612 0.492544 0.525992 0.527511 0.533689 0.571249 0.579653 0.596560 0.609702 0.615790 0.620715 0.634304 0.652438 0.662239 0.682615 0.721835 0.732517 0.741403 0.757975 0.778144 0.798734 0.811944 0.837824 0.858672 0.880178 0.891585 0.914964 0.920931 0.945512 0.958207 0.963996 0.975257 0.998443 1.018348 1.024485 1.032386 1.053441 1.071217 1.083350 1.093899 1.128902 1.138616 1.148097 1.150903 1.159301 1.172511 1.217471 1.224512 1.259542 1.273081 1.302355 1.321781 1.336760 1.462668 1.533114 1.563934 1.575700 5.889461 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6PZ 4 N 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 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 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 N 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|33 H 1S|2S 0.74383 1.22402 0.97463 1.01019 1.08653 0.92936 1.80105 1.78508 1.80141 0.22736 0.22881 0.22796 0.90223 0.69704 0.90016 0.92304 0.64058 0.96376 1.15946 0.83079 0.83443 0.78205 0.87290 0.98855 1.13039 0.07226 0.14434 0.28937 1.15918 0.83104 0.81272 0.75621 0.92181 1.01834 1.12808 0.07148 0.15249 0.31477 1.16044 0.82961 0.95369 0.75214 0.89464 0.98032 0.83300 0.20096 0.17984 0.22435 1.17431 0.81416 0.73196 0.62991 0.86146 0.83704 0.94069 0.05318 0.11515 0.19931 1.17431 0.81410 0.72907 0.65725 0.88484 0.89761 0.85638 0.06453 0.15116 0.14381 1.17430 0.81412 0.73050 0.65623 0.88459 0.90122 0.85310 0.09697 0.16289 0.14104 1.17430 0.81416 0.73046 0.65568 0.86112 0.83908 0.94206 0.08271 0.12208 0.20371 1.17437 0.81410 0.73623 0.56040 0.80957 0.85794 0.93063 -0.01438 0.02423 0.10430 1.17438 0.81403 0.76361 0.29669 0.83996 0.92164 0.81275 -0.11099 -0.22613 0.17887 1.17423 0.81431 0.72509 0.71564 0.91719 0.90389 0.89262 0.21409 0.19236 0.17923 1.17448 0.81387 0.74213 0.70515 0.92604 0.75396 0.85338 0.08643 -0.00863 0.25141 1.17435 0.81409 0.75024 0.53797 0.92773 0.91045 0.78761 0.01538 0.15060 0.27085 1.17468 0.81366 0.78923 0.34813 0.83186 0.88876 0.77472 0.19909 0.15166 0.22465 1.17439 0.81408 0.75497 0.51784 0.90295 0.93855 0.77238 0.00648 0.10587 0.23384 1.17441 0.81412 0.75387 0.53527 0.91467 0.93449 0.75734 0.01307 0.10493 0.23966 1.17439 0.81419 0.75300 0.52982 0.93815 0.89665 0.77740 0.14724 -0.03045 0.24515 0.50889 0.28848 0.51730 0.26375 0.51367 0.24728 0.50938 0.29379 0.51083 0.27200 0.51200 0.25293 0.51368 0.25415 0.51046 0.28090 0.50519 0.27240 0.50826 0.25262 0.51161 0.25809 0.50653 0.24991 0.51730 0.23295 0.51190 0.23560 0.51556 0.25634 0.51491 0.25059 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 33 Cl N N N 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 H -0.067062 -0.104522 -0.166132 -0.008991 -0.357157 -0.373062 -0.414950 -0.425369 0.002616 0.535205 -0.728656 -0.298225 -0.339282 -0.196431 -0.221358 -0.241821 -0.245545 0.202632 0.218944 0.239056 0.196832 0.217176 0.235070 0.232176 0.208641 0.222409 0.239114 0.230292 0.243552 0.249746 0.252505 0.228103 0.234494 0.00000 6.98163280e-01 -6.19028796e-01 3.17096227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7746 -1.5734 0.8060 2.5049 -117.0762 -108.1493 -110.1504 21.6320 -1.1170 -1.3763 -5.2842 3.6427 1.6416 21.6320 -1.1170 -1.3763 135.2428 64.5344 -20.2872 14.3131 -63.1117 6.5806 -27.3215 16.5913 -0.6991 -0.1403 -6732.1196 -1319.1894 -323.7984 596.5190 -38.4815 211.8046 39.5047 68.0400 30.5448 -1398.7459 -1201.9637 -279.5478 45.4701 18.1693 36.5522 0 -1128.2554892 3.974E-9 1.894E-5 -3.9287049,2.7082287,1.2204762,16.0828257,-0.8304696,-1.0232643 C01 [X(C13H16Cl1N3)] 0.6981633 -0.6190288 0.3170962 @ 0.000024576 0.000056703 0.000004084 0.000008712 0.000020239 0.000033245 0.000041031 0.000023289 0.000044411 0.000005193 -0.000000541 0.000011001 0.000002085 -0.000034224 -0.000014021 -0.000014533 0.000004681 -0.000022890 0.000005092 0.000025205 -0.000041967 -0.000003485 -0.000019171 0.000002646 -0.000025774 0.000008459 0.000000059 -0.000024229 -0.000005557 -0.000010420 0.000006727 -0.000008801 0.000007565 -0.000042208 -0.000112934 -0.000020013 0.000011241 0.000018537 -0.000001196 0.000004214 0.000019736 -0.000012488 0.000014206 0.000025522 0.000005134 -0.000004264 0.000000914 0.000008805 0.000006097 -0.000006386 -0.000013807 0.000000949 0.000004584 0.000006462 -0.000011969 -0.000010375 0.000010542 -0.000011360 0.000010691 -0.000001597 0.000002442 0.000010448 0.000002760 -0.000003759 -0.000009976 0.000002376 -0.000005676 -0.000010799 0.000008065 -0.000010367 0.000002920 -0.000002496 0.000003140 0.000004215 -0.000000874 0.000007794 -0.000006387 -0.000006156 0.000006135 0.000005914 0.000003126 -0.000000933 0.000000970 -0.000002898 -0.000001667 0.000003001 -0.000008020 0.000011508 -0.000007243 0.000007832 -0.000002723 0.000000105 -0.000001233 0.000002495 -0.000008646 -0.000000183 -0.000000691 -0.000005093 0.000002145 233.61219999999992 AuxInfo=1/0/N:11,17,16,15,13,5,6,7,8,14,9,12,10,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.2,12.3,13.3,15.1/rA:33ClNNN1CCCCCC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s10;s10;s4s9;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000258962 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.61219999999992 0 1 AuxInfo=1/0/N:11,17,16,15,13,5,6,7,8,14,9,12,10,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.2,12.3,13.3,15.1/rA:33ClNNN1CCCCCC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s10;s10;s4s9;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29682.inp" -scrdir="/scratch/" chk=000258962-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258962 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 35 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 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 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| 0.000197 0.000041 0.028659 0.008560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.832024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.1647010322 210 484 210 66 66 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 33 33 33 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 0 233.61219999999992 AuxInfo=1/0/N:11,17,16,15,13,5,6,7,8,14,9,12,10,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.2,12.3,13.3,15.1/rA:33ClNNN1CCCCCC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s10;s10;s4s9;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.235163 0.000000 3.151939 2.898359 0.000000 8.578785 3.491731 6.020226 0.000000 4.048460 1.489603 2.484499 4.908918 0.000000 5.137749 1.490053 2.465753 3.665320 2.438080 0.000000 3.272159 2.477780 1.485104 5.921548 1.535992 2.871270 0.000000 4.561056 2.493534 1.477200 4.946264 2.896653 1.537941 2.442549 0.000000 6.310508 1.494644 4.308958 2.678538 2.484532 2.470545 3.830574 3.832276 0.000000 2.843350 4.309962 1.417399 7.346215 3.781263 3.763533 2.504874 2.491145 5.725882 0.000000 6.908340 2.540036 5.262161 3.488305 2.984855 3.865620 4.380809 5.031857 1.551246 6.646421 0.000000 1.837030 5.266362 2.496065 8.485269 4.407095 4.865611 3.176275 3.796548 6.593467 1.428015 7.387238 0.000000 4.137500 5.153562 2.483970 7.809372 4.919881 4.407031 3.630861 2.907236 6.598403 1.429179 7.601660 2.420555 0.000000 7.525154 2.434933 5.141846 1.192769 3.779592 2.880535 4.908625 4.263640 1.486110 6.522916 2.469111 7.570050 7.153900 0.000000 2.766509 6.630687 3.789588 9.783297 5.798196 6.149718 4.502747 4.954178 7.981532 2.487357 8.778537 1.405042 2.813642 8.911547 0.000000 4.631744 6.542612 3.779708 9.198734 6.202707 5.787487 4.841637 4.302403 7.986575 2.482853 8.965582 2.799558 1.409445 8.558548 2.436255 0.000000 4.098971 7.188564 4.299624 10.111191 6.581694 6.547785 5.203723 5.166220 8.606922 2.882395 9.498322 2.439412 2.448967 9.359646 1.414065 1.412280 0.000000 3.629118 2.167747 2.771904 5.313165 1.118516 2.743399 2.174537 3.330875 2.790759 3.960043 3.384578 4.340990 5.230260 4.160291 5.735403 6.438760 6.662484 0.000000 4.596336 2.126953 3.422440 5.214631 1.102506 3.395516 2.152192 3.878320 2.717779 4.615923 2.590513 5.121316 5.752638 4.070998 6.472348 6.992350 7.308792 1.803906 0.000000 6.210531 2.122130 3.413923 2.928317 3.393542 1.104573 3.862420 2.163334 2.675650 4.609227 4.128308 5.811768 5.003381 2.464268 7.029717 6.368813 7.276876 3.753623 4.226805 0.000000 4.859415 2.162943 2.744724 4.127218 2.732306 1.118595 3.296436 2.172624 2.776261 3.933733 4.218392 4.820241 4.717681 3.319214 6.100528 6.011552 6.619962 2.561325 3.750320 1.802466 0.000000 4.167607 2.738014 2.136319 5.932819 2.167530 3.279751 1.114134 2.716264 4.108650 2.962380 4.494925 3.790670 3.758689 5.014244 4.971684 4.957314 5.471434 3.090171 2.448480 4.076863 3.983869 0.000000 2.546954 3.426887 2.127875 6.913565 2.165078 3.863343 1.099853 3.396491 4.638772 2.662902 4.997758 2.811940 3.930205 5.848470 4.074071 4.924506 4.989791 2.469519 2.486719 4.901944 4.099198 1.796632 0.000000 4.881284 3.436841 2.115662 5.418534 3.877963 2.162185 3.395774 1.103961 4.625905 2.645896 5.953941 3.921285 2.715052 4.883866 4.899944 3.983502 4.932764 4.116205 4.911561 2.500374 2.450581 3.732287 4.225097 0.000000 5.296020 2.772914 2.156625 4.920388 3.335108 2.170502 2.756844 1.115205 4.123445 2.969281 5.170048 4.359928 3.047841 4.365477 5.412942 4.419107 5.444651 4.040007 4.123643 2.451791 3.089158 2.557432 3.761889 1.801115 0.000000 6.173170 2.167465 4.552108 3.175919 2.810918 2.740060 4.225175 4.188572 1.123225 5.927879 2.180480 6.654415 6.897854 2.097326 8.042947 8.244760 8.761822 2.652444 3.166511 3.032076 2.571741 4.748380 4.909206 4.830817 4.725453 0.000000 7.889578 3.476169 6.276780 3.405852 4.036564 4.650390 5.465090 5.941074 2.189038 7.676740 1.102968 8.423371 8.611476 2.623580 9.821584 9.988411 10.542846 4.304649 3.660171 4.738654 4.913615 5.586365 6.077015 6.793228 6.082714 2.557478 0.000000 6.387679 2.906020 5.245173 4.512641 2.783740 4.261851 4.212863 5.316539 2.202599 6.565000 1.102234 7.106714 7.667330 3.426482 8.491253 8.973711 9.347270 2.985545 2.167298 4.755901 4.455439 4.467299 4.603808 6.263002 5.574618 2.475863 1.781013 0.000000 7.187311 2.728279 5.340373 3.686908 3.201815 4.133012 4.347959 5.082037 2.189082 6.677158 1.102832 7.494701 7.525620 2.816961 8.846845 8.880757 9.478944 3.895197 2.660330 4.340165 4.727414 4.185346 5.000331 6.077598 4.987648 3.098560 1.792701 1.798273 0.000000 5.016479 4.919650 2.708573 7.210693 4.993137 4.088177 3.839883 2.563596 6.338148 2.178075 7.398073 3.417832 1.094293 6.685250 3.907604 2.165788 3.433624 5.444607 5.833583 4.473714 4.576292 3.777766 4.393220 2.303604 2.414723 6.742717 8.364732 7.619178 7.252689 0.000000 2.847784 7.401288 4.658185 10.637439 6.429843 7.001440 5.213610 5.910580 8.689631 3.465771 9.408363 2.163217 3.907436 9.713210 1.094116 3.435529 2.186158 6.250108 7.026894 7.933079 6.858008 5.747472 4.605206 5.883172 6.423588 8.674726 10.442233 9.012845 9.523288 5.001527 0.000000 5.726690 7.268003 4.651122 9.673198 7.077287 6.438904 5.732402 4.926425 8.707413 3.465415 9.724456 3.894982 2.168636 9.139761 3.433276 1.095498 2.179206 7.380497 7.869010 6.878201 6.731540 5.723488 5.904983 4.496354 4.886885 9.018552 10.728400 9.817478 9.583109 2.481932 4.349604 0.000000 4.940782 8.282348 5.393947 11.178471 7.659489 7.625235 6.270029 6.232393 9.700944 3.976715 10.584634 3.430087 3.445727 10.444373 2.176993 2.187594 1.094349 7.720582 8.362414 8.329475 7.677819 6.505070 5.998053 5.941300 6.476023 9.844666 11.632440 10.416128 10.553609 4.342375 2.519025 2.526723 0.000000 C13H16ClN3 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 0 233.61219999999992 AuxInfo=1/0/N:11,17,16,15,13,5,6,7,8,14,9,12,10,1,4,2,3/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.2,12.3,13.3,15.1/rA:33ClNNN1CCCCCC3CC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s9;s1s10;s10;s4s9;s12;s13;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9482885 0.2020542 0.1744081 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= 9591 NPrTT= 47990 LenC2= 8516 LenP2D= 27635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.22D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1127.99327656966 -1128.01727909437 -0.024002524702 -1128.15192234512 -0.134643250757 -1127.67370029813 0.478222046987 -1128.20895732772 -0.535257029590 -1128.25409156834 -0.045134240619 -1128.25535410412 -0.001262535778 -1128.25542891994 -0.000074815820 -1128.25544911863 -0.000020198686 -1128.25545346409 -0.000004345459 -1128.25549039867 -0.000036934581 -1128.25549067862 -0.000000279957 -1128.25549046672 0.000000211900 -1128.25549077787 -0.000000311143 -1128.25549080740 -0.000000029537 -1128.25549080848 -0.000000001072 -1128.25549080862 -0.000000000141 -1128.25549080863 -0.000000000015 -1128.25549080864 -0.000000000004 -1128.25549081 19 1.123490033122e+03 -5.179886439215e+03 1.660976214252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 3.61D+02 1.21D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 1.28D+02 2.49D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 7.21D-01 1.02D-01. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 4.56D-04 1.85D-03. 63 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 5.95D-08 3.01D-05. 5 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 5.77D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 1.47D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 466 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.526 5.707 171.450 -1.737 -4.329 99.634 363.219 -2.378 340.966 -4.190 -20.578 166.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2230.200S 2018-02-21T16:19:35.000+01:00 -100.70415 -14.02028 -14.02009 -14.01416 -9.98393 -9.96514 -9.96001 -9.95241 -9.93754 -9.93453 -9.93380 -9.93252 -9.91964 -9.91476 -9.91378 -9.91216 -9.91206 -9.18317 -7.00877 -6.99539 -6.99489 -0.88676 -0.85933 -0.83749 -0.79966 -0.75909 -0.72944 -0.70903 -0.68744 -0.67067 -0.63306 -0.60683 -0.58892 -0.55626 -0.54306 -0.51360 -0.49369 -0.47633 -0.45735 -0.44000 -0.43211 -0.42700 -0.42262 -0.40709 -0.40267 -0.38716 -0.38292 -0.37286 -0.36602 -0.35900 -0.34687 -0.34304 -0.33426 -0.32713 -0.32526 -0.31886 -0.31518 -0.30423 -0.29841 -0.29219 -0.28810 -0.26750 -0.25136 -0.22484 -0.18992 -0.17800 -0.04751 -0.04139 -0.02467 -0.01891 -0.01584 0.05662 0.07665 0.08093 0.08437 0.09244 0.09514 0.10800 0.11210 0.11380 0.12209 0.12408 0.12888 0.13584 0.13945 0.14319 0.14902 0.15984 0.16624 0.16793 0.16945 0.18136 0.18197 0.18945 0.19086 0.20603 0.20944 0.21538 0.23005 0.24814 0.25000 0.25280 0.26247 0.26676 0.27446 0.29654 0.29978 0.30823 0.31878 0.32158 0.33310 0.33906 0.34279 0.34903 0.35594 0.36261 0.36365 0.37043 0.37443 0.38395 0.38777 0.39904 0.40306 0.40804 0.41681 0.42277 0.42479 0.42875 0.44977 0.45656 0.46742 0.47342 0.47760 0.49255 0.52600 0.52751 0.53367 0.57124 0.57964 0.59657 0.60970 0.61578 0.62070 0.63431 0.65245 0.66224 0.68261 0.72183 0.73249 0.74140 0.75797 0.77812 0.79872 0.81193 0.83781 0.85865 0.88018 0.89159 0.91496 0.92093 0.94551 0.95820 0.96399 0.97525 0.99845 1.01833 1.02448 1.03237 1.05344 1.07122 1.08335 1.09391 1.12890 1.13861 1.14809 1.15090 1.15929 1.17250 1.21747 1.22452 1.25955 1.27308 1.30236 1.32179 1.33677 1.46267 1.53310 1.56395 1.57570 5.88945 5.91225 5.94676 8.83390 22.28069 22.44381 22.52798 22.54306 22.56590 22.56929 22.59594 22.61121 22.62893 22.64585 22.66439 22.67529 22.76738 31.48427 31.52796 31.57068 217.73767 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 33 Cl N N N 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 H -0.067025 -0.104603 -0.166140 -0.008994 -0.357118 -0.373027 -0.414900 -0.425327 0.002763 0.534954 -0.728667 -0.298178 -0.339204 -0.196488 -0.221381 -0.241777 -0.245559 0.202613 0.218955 0.239059 0.196822 0.217141 0.235078 0.232189 0.208651 0.222373 0.239107 0.230286 0.243551 0.249748 0.252506 0.228088 0.234503 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 Cl N N N C C C C C C C C C C C C C -0.067025 -0.104603 -0.166140 -0.008994 0.064450 0.062854 0.037319 0.015513 0.225136 0.534954 -0.015723 -0.298178 -0.089456 -0.196488 0.031125 -0.013688 -0.011056 0.00000 -7.14482714e-01 6.07458330e-01 3.02883489e-01 2.31526058e+02 5.70724036e+00 1.71449974e+02 -1.73662008e+00 -4.32904645e+00 9.96338018e+01 -8.3450 -1.9451 -0.0015 0.0011 0.0017 5.7679 32.2013 37.8797 63.0933 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 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|A|A|A 32.1231 37.8568 63.0822 89.7555 111.4324 123.9180 165.0744 195.7409 217.6770 226.2179 246.4036 268.9178 273.0307 305.8924 323.9553 362.5087 396.6674 409.5710 446.6273 457.8841 472.1342 489.8399 547.2204 553.6006 578.9759 618.9648 657.3370 712.2696 734.0565 744.6139 754.1717 830.0131 843.4987 852.6263 919.9077 929.9493 949.9734 965.1858 972.3431 1006.9977 1024.6015 1043.2920 1052.4925 1063.3867 1079.2128 1088.1975 1106.7753 1122.4105 1132.9792 1150.6197 1171.9134 1189.3392 1209.0608 1234.8915 1260.0310 1282.2178 1283.5879 1296.9180 1311.7714 1344.7003 1348.3845 1360.2469 1368.1609 1380.3660 1386.9321 1391.2471 1428.1046 1453.6159 1456.3245 1459.7680 1466.7439 1475.2242 1480.5389 1482.7891 1560.4796 1606.5132 2193.9983 2823.8252 2872.6030 2880.8639 2908.8587 2923.5343 3004.7197 3046.7999 3058.7013 3067.6195 3098.4558 3105.4718 3113.9106 3134.3402 3151.6014 3161.5196 3175.5363 6.3897 4.6696 4.8628 4.6615 3.7996 4.9385 5.1371 1.6598 6.1616 4.8415 2.3717 1.8857 3.4442 2.8566 3.3283 4.2833 2.4633 3.6888 3.3851 4.1576 3.4657 4.2592 3.8423 3.9822 5.7047 2.9545 4.5140 3.8015 4.3825 2.6506 1.3430 2.7681 1.4213 1.5171 3.4853 1.3916 2.4590 2.0632 1.3503 5.3591 2.3389 2.2101 1.7451 1.9770 2.0731 2.1535 2.3748 1.8284 2.9377 2.8721 1.1088 1.9780 1.3469 1.4464 1.3781 1.3971 1.2351 1.3658 1.4484 1.3890 1.5710 1.6540 2.8611 1.6433 1.3694 1.2179 2.4322 1.0790 1.0937 1.1471 1.1100 1.0642 2.0624 1.1509 5.8884 6.8400 12.5720 1.0789 1.0709 1.0695 1.0688 1.0711 1.0351 1.0902 1.0912 1.0895 1.0902 1.0996 1.1017 1.0856 1.0893 1.0943 1.1003 0.0039 0.0039 0.0114 0.0221 0.0278 0.0447 0.0825 0.0375 0.1720 0.1460 0.0848 0.0803 0.1513 0.1575 0.2058 0.3316 0.2284 0.3646 0.3978 0.5136 0.4552 0.6021 0.6779 0.7191 1.1267 0.6669 1.1492 1.1363 1.3913 0.8659 0.4500 1.1236 0.5958 0.6498 1.7377 0.7091 1.3075 1.1324 0.7522 3.2018 1.4467 1.4173 1.1390 1.3172 1.4226 1.5025 1.7140 1.3571 2.2218 2.2404 0.8972 1.6485 1.1601 1.2996 1.2891 1.3533 1.1990 1.3535 1.4684 1.4798 1.6829 1.8031 3.1554 1.8449 1.5520 1.3889 2.9226 1.3433 1.3667 1.4402 1.4069 1.3645 2.6635 1.4909 8.4482 10.4009 35.6555 5.0689 5.2064 5.2295 5.3281 5.3936 5.5061 5.9627 6.0147 6.0406 6.1668 6.2481 6.2941 6.2839 6.3746 6.4444 6.5375 1.3099 3.7741 2.1545 1.6901 2.9959 1.8633 1.0571 0.2818 1.6584 3.3188 3.0532 2.2358 0.4343 4.1083 5.1983 0.5596 1.4688 3.2614 7.2610 3.1949 2.2783 2.9305 1.4060 5.1571 0.9778 1.4104 20.1869 2.1709 7.6152 1.6101 97.3333 0.2758 0.4638 1.5957 18.6588 2.8441 36.0247 15.2540 1.0368 43.3432 47.6908 9.1411 3.0143 2.5871 3.9393 6.4884 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