Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.4895,1.0741,.8742;-1.8557,1.9604,-.9757;-2.4988,1.2728,-1.2751;-3.3035,-.1634,-1.7126;-4.0722,-.3476,-1.1694;-1.3995,2.2431,-1.7716;-2.6411,-.8144,-1.4398;-.3091,.5693,.4951;-.9095,1.1848,-.0514;1.7449,1.7546,1.4421;2.4079,1.0383,1.5922;2.1614,2.3788,.8441;3.3584,-.3708,1.6175;3.4388,-.7547,2.4929;2.75,-.9507,1.1406;.0099,-.7591,-.1982;-1.1894,-1.4551,-.2916;.5403,-.5121,-1.4425;.9082,-1.425,.6239; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.9025110651 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.083e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.4895,1.0741,.8742;-1.8557,1.9604,-.9757;-2.4988,1.2728,-1.2751;-3.3035,-.1634,-1.7126;-4.0722,-.3476,-1.1694;-1.3995,2.2431,-1.7716;-2.6411,-.8144,-1.4398;-.3091,.5693,.4951;-.9095,1.1848,-.0514;1.7449,1.7546,1.4421;2.4079,1.0383,1.5922;2.1614,2.3788,.8441;3.3584,-.3708,1.6175;3.4388,-.7547,2.4929;2.75,-.9507,1.1406;.0099,-.7591,-.1982;-1.1894,-1.4551,-.2916;.5403,-.5121,-1.4425;.9082,-1.425,.6239; -705.40231249 553.90251107 -1259.30482355 -2082.06934014 822.76451659 -1406.60562413 701.20331164 2.00598828 40.999994749617 40.999994749617 81.999989499234 -44.221217561616 -3.737825289316 -47.959042850933 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6722 -681.6057 -681.2921 -531.4009 -530.9785 -530.9480 -530.9464 -530.9129 -192.2205 -35.6064 -34.3937 -34.1818 -31.7423 -31.1927 -31.0545 -30.7204 -30.5640 -17.8375 -17.6975 -17.0044 -16.8854 -16.6869 -16.6280 -15.8417 -15.1808 -15.0513 -13.7244 -13.3818 -13.0654 -12.6695 -12.6384 -12.6178 -12.3160 -12.0426 -11.8277 -11.3690 -11.2652 -10.7752 -10.7566 -10.6524 -10.5809 2.6988 3.0065 3.8250 4.0491 5.4851 5.9947 6.6162 7.5539 7.9020 8.0496 8.3711 9.0644 9.8222 10.3673 10.9679 13.4117 14.0959 15.1703 21.5643 22.0353 22.7366 23.6565 23.9735 24.1283 24.7333 24.8987 25.5662 25.8674 26.1406 26.3663 26.8599 27.7375 28.4025 29.5439 29.8992 30.1463 31.0678 31.1717 31.5940 31.9661 32.0822 32.2864 32.8415 32.8736 33.4058 33.5973 33.8247 34.1198 34.6311 34.9790 35.6655 35.8453 36.3980 37.0113 37.5559 37.6127 39.5865 40.6123 40.9414 42.1127 45.2398 45.7542 46.2303 47.1171 47.2147 47.5544 47.6480 47.6936 47.8372 47.9019 48.0964 48.3598 48.6273 48.6935 48.9196 49.0368 49.1066 49.3075 49.7310 51.8960 52.2900 52.7106 53.1145 53.5515 54.6972 56.4568 59.1616 65.6453 65.9589 66.6930 67.4987 67.9910 68.3109 69.4790 69.7970 72.7926 73.0392 74.0945 74.2587 75.5631 78.9593 81.7477 88.7143 89.0563 89.2198 270.2838 687.3465 688.8589 692.9523 694.3514 697.6989 890.9056 891.2352 899.6323 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.513333 -0.861900 0.467049 -0.846473 0.433513 0.436181 0.467734 -0.810169 0.509545 -0.865251 0.466825 0.433678 -0.843610 0.434274 0.465734 0.736732 -0.384500 -0.367431 -0.385264 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4867 8.8619 0.5330 8.8465 0.5665 0.5638 0.5323 8.8102 0.4905 8.8653 0.5332 0.5663 8.8436 0.5657 0.5343 4.2633 9.3845 9.3674 9.3853 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5133 -0.8619 0.4670 -0.8465 0.4335 0.4362 0.4677 -0.8102 0.5095 -0.8653 0.4668 0.4337 -0.8436 0.4343 0.4657 0.7367 -0.3845 -0.3674 -0.3853 0.7612 1.6986 0.8058 1.6988 0.7933 0.7912 0.7894 1.8233 0.7640 1.6896 0.8066 0.7931 1.7023 0.7928 0.7900 3.6087 1.0286 1.0469 1.0271 0.7612 1.6986 0.8058 1.6988 0.7933 0.7912 0.7894 1.8233 0.7640 1.6896 0.8066 0.7931 1.7023 0.7928 0.7900 3.6087 1.0286 1.0469 1.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5391 0.2146 0.6435 0.7901 0.2171 0.1623 0.7942 0.7120 0.5405 0.6915 0.6414 0.7921 0.1643 0.7936 0.7179 0.9167 1.0098 0.9180 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006599227 -705.341448579563 -0.46897 0.52780 0.05883 9.94118 -9.05424 0.88694 2.65613 -2.28801 0.36813 0.96210 2.44548 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.4913,1.0734,.8746;-1.8548,1.9601,-.9752;-2.4976,1.2727,-1.2768;-3.3016,-.1651,-1.7145;-4.0718,-.3482,-1.1723;-1.3962,2.2438,-1.7702;-2.6393,-.8143,-1.4402;-.3085,.5684,.4975;-.9098,1.1844,-.0484;1.7454,1.7559,1.4427;2.4088,1.0404,1.5943;2.1622,2.3776,.8425;3.3579,-.3684,1.6181;3.4389,-.7559,2.4922;2.75,-.947,1.1386;.0075,-.7598,-.1975;-1.1929,-1.4548,-.2865;.5324,-.5122,-1.4444;.909,-1.4279,.6199; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.8526959731 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.087e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.4913,1.0734,.8746;-1.8548,1.9601,-.9752;-2.4976,1.2727,-1.2768;-3.3016,-.1651,-1.7145;-4.0718,-.3482,-1.1723;-1.3962,2.2438,-1.7702;-2.6393,-.8143,-1.4402;-.3085,.5684,.4975;-.9098,1.1844,-.0484;1.7454,1.7559,1.4427;2.4088,1.0404,1.5943;2.1622,2.3776,.8425;3.3579,-.3684,1.6181;3.4389,-.7559,2.4922;2.75,-.947,1.1386;.0075,-.7598,-.1975;-1.1929,-1.4548,-.2865;.5324,-.5122,-1.4444;.909,-1.4279,.6199; -705.40230453 553.85269597 -1259.25500051 -2081.96932088 822.71432038 -1406.59928240 701.19697787 2.00599735 40.999993227576 40.999993227576 81.999986455152 -44.220445178989 -3.737743149963 -47.958188328952 0 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6731 -681.6056 -681.2930 -531.4061 -530.9829 -530.9514 -530.9464 -530.9087 -192.2244 -35.6039 -34.3922 -34.1803 -31.7419 -31.1931 -31.0520 -30.7197 -30.5625 -17.8358 -17.6959 -17.0074 -16.8822 -16.6865 -16.6276 -15.8414 -15.1796 -15.0493 -13.7245 -13.3814 -13.0662 -12.6696 -12.6380 -12.6170 -12.3156 -12.0427 -11.8270 -11.3694 -11.2664 -10.7771 -10.7578 -10.6548 -10.5778 2.6947 3.0043 3.8218 4.0452 5.4812 5.9954 6.6114 7.5518 7.8956 8.0475 8.3681 9.0640 9.8125 10.3690 10.9662 13.4030 14.0960 15.1653 21.5643 22.0366 22.7318 23.6548 23.9767 24.1256 24.7310 24.8959 25.5672 25.8646 26.1338 26.3615 26.8558 27.7334 28.4025 29.5442 29.8973 30.1499 31.0669 31.1678 31.6011 31.9592 32.0728 32.2889 32.8369 32.8756 33.4060 33.5996 33.8246 34.1163 34.6233 34.9796 35.6643 35.8419 36.3910 37.0032 37.5524 37.6111 39.5909 40.6074 40.9446 42.1007 45.2321 45.7433 46.2225 47.1124 47.2167 47.5557 47.6505 47.6904 47.8370 47.8964 48.0984 48.3584 48.6266 48.6903 48.9138 49.0355 49.0995 49.3100 49.7377 51.8830 52.2914 52.6948 53.1093 53.5523 54.7059 56.4668 59.1580 65.6365 65.9653 66.6914 67.4749 67.9681 68.3034 69.4697 69.7867 72.7746 73.0562 74.0725 74.2516 75.5387 78.9326 81.7419 88.7023 89.0427 89.2139 270.2688 687.3442 688.8645 692.9439 694.3423 697.6910 890.8963 891.2339 899.6251 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.513180 -0.861736 0.466991 -0.846659 0.433466 0.436122 0.467924 -0.810044 0.509543 -0.865054 0.466829 0.433610 -0.843704 0.434405 0.465716 0.737324 -0.384647 -0.367835 -0.385430 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4868 8.8617 0.5330 8.8467 0.5665 0.5639 0.5321 8.8100 0.4905 8.8651 0.5332 0.5664 8.8437 0.5656 0.5343 4.2627 9.3846 9.3678 9.3854 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5132 -0.8617 0.4670 -0.8467 0.4335 0.4361 0.4679 -0.8100 0.5095 -0.8651 0.4668 0.4336 -0.8437 0.4344 0.4657 0.7373 -0.3846 -0.3678 -0.3854 0.7614 1.6988 0.8059 1.6985 0.7934 0.7913 0.7893 1.8235 0.7640 1.6900 0.8066 0.7932 1.7023 0.7927 0.7900 3.6080 1.0285 1.0464 1.0270 0.7614 1.6988 0.8059 1.6985 0.7934 0.7913 0.7893 1.8235 0.7640 1.6900 0.8066 0.7932 1.7023 0.7927 0.7900 3.6080 1.0285 1.0464 1.0270 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5389 0.2149 0.6437 0.7901 0.2170 0.1621 0.7943 0.7117 0.5406 0.6917 0.6413 0.7922 0.1643 0.7935 0.7179 0.9165 1.0093 0.9179 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006599525 -705.341453494346 -0.44164 0.50876 0.06712 9.94814 -9.05980 0.88834 2.65327 -2.28585 0.36742 0.96366 2.44944 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.4913,1.0734,.8746;-1.8548,1.9601,-.9752;-2.4976,1.2727,-1.2768;-3.3016,-.1651,-1.7145;-4.0718,-.3482,-1.1723;-1.3962,2.2438,-1.7702;-2.6393,-.8143,-1.4402;-.3085,.5684,.4975;-.9098,1.1844,-.0484;1.7454,1.7559,1.4427;2.4088,1.0404,1.5943;2.1622,2.3776,.8425;3.3579,-.3684,1.6181;3.4389,-.7559,2.4922;2.75,-.947,1.1386;.0075,-.7598,-.1975;-1.1929,-1.4548,-.2865;.5324,-.5122,-1.4444;.909,-1.4279,.6199; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.8526959731 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.087e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.4913,1.0734,.8746;-1.8548,1.9601,-.9752;-2.4976,1.2727,-1.2768;-3.3016,-.1651,-1.7145;-4.0718,-.3482,-1.1723;-1.3962,2.2438,-1.7702;-2.6393,-.8143,-1.4402;-.3085,.5684,.4975;-.9098,1.1844,-.0484;1.7454,1.7559,1.4427;2.4088,1.0404,1.5943;2.1622,2.3776,.8425;3.3579,-.3684,1.6181;3.4389,-.7559,2.4922;2.75,-.947,1.1386;.0075,-.7598,-.1975;-1.1929,-1.4548,-.2865;.5324,-.5122,-1.4444;.909,-1.4279,.6199; -705.40232014 553.85269597 -1259.25501611 -2081.97015291 822.71513680 -1406.60030155 701.19798142 2.00599594 40.999993227130 40.999993227130 81.999986454260 -44.220473341705 -3.737743951784 -47.958217293489 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6748 -681.6057 -681.2935 -531.4075 -530.9842 -530.9522 -530.9516 -530.9062 -192.2241 -35.6041 -34.3925 -34.1803 -31.7425 -31.1935 -31.0520 -30.7200 -30.5632 -17.8362 -17.6962 -17.0077 -16.8827 -16.6867 -16.6279 -15.8417 -15.1797 -15.0496 -13.7251 -13.3817 -13.0664 -12.6700 -12.6383 -12.6172 -12.3159 -12.0430 -11.8273 -11.3696 -11.2668 -10.7776 -10.7585 -10.6550 -10.5781 2.6946 3.0042 3.8217 4.0450 5.4812 5.9955 6.6111 7.5518 7.8952 8.0474 8.3679 9.0639 9.8121 10.3689 10.9661 13.4030 14.0959 15.1653 21.5640 22.0363 22.7316 23.6546 23.9767 24.1253 24.7309 24.8958 25.5670 25.8642 26.1337 26.3615 26.8556 27.7333 28.4020 29.5439 29.8972 30.1498 31.0667 31.1675 31.6011 31.9587 32.0719 32.2887 32.8369 32.8755 33.4059 33.5993 33.8244 34.1162 34.6232 34.9795 35.6642 35.8416 36.3907 37.0032 37.5523 37.6111 39.5908 40.6073 40.9444 42.1003 45.2319 45.7432 46.2224 47.1122 47.2160 47.5553 47.6503 47.6904 47.8368 47.8959 48.0982 48.3582 48.6260 48.6899 48.9136 49.0353 49.0994 49.3096 49.7377 51.8827 52.2913 52.6944 53.1093 53.5518 54.7057 56.4666 59.1579 65.6363 65.9658 66.6913 67.4747 67.9672 68.3033 69.4696 69.7867 72.7743 73.0567 74.0717 74.2513 75.5383 78.9322 81.7417 88.7023 89.0425 89.2140 270.2690 687.3433 688.8641 692.9429 694.3406 697.6895 890.8960 891.2329 899.6246 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.513186 -0.861818 0.467013 -0.846622 0.433451 0.436156 0.467912 -0.810058 0.509556 -0.865057 0.466833 0.433612 -0.843721 0.434411 0.465725 0.737353 -0.384648 -0.367839 -0.385445 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4868 8.8618 0.5330 8.8466 0.5665 0.5638 0.5321 8.8101 0.4904 8.8651 0.5332 0.5664 8.8437 0.5656 0.5343 4.2626 9.3846 9.3678 9.3854 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5132 -0.8618 0.4670 -0.8466 0.4335 0.4362 0.4679 -0.8101 0.5096 -0.8651 0.4668 0.4336 -0.8437 0.4344 0.4657 0.7374 -0.3846 -0.3678 -0.3854 0.7614 1.6987 0.8059 1.6985 0.7934 0.7913 0.7893 1.8235 0.7639 1.6900 0.8066 0.7931 1.7023 0.7927 0.7900 3.6080 1.0284 1.0464 1.0270 0.7614 1.6987 0.8059 1.6985 0.7934 0.7913 0.7893 1.8235 0.7639 1.6900 0.8066 0.7931 1.7023 0.7927 0.7900 3.6080 1.0284 1.0464 1.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5389 0.2149 0.6436 0.7901 0.2169 0.1622 0.7943 0.7117 0.5406 0.6917 0.6413 0.7922 0.1643 0.7935 0.7179 0.9165 1.0093 0.9178 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006599525 -705.341469095961 -0.44164 0.50877 0.06713 9.94814 -9.05984 0.88830 2.65327 -2.28595 0.36732 0.96359 2.44926