Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6328,-1.0882,-.1752;-.4098,-1.5038,-.9937;.1385,-.6167,1.0444;1.5225,-2.1266,.0519;1.3537,.0078,-.9025;2.1702,.4258,-.4133;.7522,.7678,-1.2678;-2.7016,2.2216,-.0728;-1.7225,-.0654,2.0761;-.0952,1.857,-1.8009;-.0563,2.5769,-1.1591;3.3559,.9845,.2442;3.0647,1.4006,1.0639;-1.0342,1.5543,-1.7778;3.8696,.1857,.5232;-2.6141,2.6338,.8087;-3.4689,3.0406,.9723;-2.6401,.2237,2.132;-2.6297,1.1235,1.738;-2.6857,1.171,-1.5486;-2.9745,.3246,-1.1261;-3.3232,1.3637,-2.2438;4.5821,-1.3096,.8996;5.1409,-1.5186,.1434;3.8255,-1.8986,.8025;-3.4279,-1.0281,-.1784;-2.703,-1.638,-.3552;-3.2067,-.6402,.6986; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 907.5671437440 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.120e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6328,-1.0882,-.1752;-.4098,-1.5038,-.9937;.1385,-.6167,1.0444;1.5225,-2.1266,.0519;1.3537,.0078,-.9025;2.1702,.4258,-.4133;.7522,.7678,-1.2678;-2.7016,2.2216,-.0728;-1.7225,-.0654,2.0761;-.0952,1.857,-1.8009;-.0563,2.5769,-1.1591;3.3559,.9845,.2442;3.0647,1.4006,1.0639;-1.0342,1.5543,-1.7778;3.8696,.1857,.5232;-2.6141,2.6338,.8087;-3.4689,3.0406,.9723;-2.6401,.2237,2.132;-2.6297,1.1235,1.738;-2.6857,1.171,-1.5486;-2.9745,.3246,-1.1261;-3.3232,1.3637,-2.2438;4.5821,-1.3096,.8996;5.1409,-1.5186,.1434;3.8255,-1.8986,.8025;-3.4279,-1.0281,-.1784;-2.703,-1.638,-.3552;-3.2067,-.6402,.6986; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1989 GEPOL Volume 1280.8450 GEPOL Surface-area 955.5758 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30681028 907.56714374 -1841.87395402 -3103.62900052 1261.75504649 -0.07922898 -1862.83623635 928.52942607 2.00622208 56.000039020189 56.000039020189 112.000078040378 -59.252823308727 -5.079303582794 -64.332126891521 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 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 -681.7226 -681.7195 -681.7025 -531.1469 -530.6443 -530.6380 -530.6263 -530.4604 -530.1449 -530.1281 -530.0460 -192.3034 -35.7620 -34.4605 -34.4161 -31.4847 -30.7950 -30.6454 -30.4192 -30.2246 -30.0995 -30.0494 -29.6491 -17.7480 -17.4058 -16.3953 -16.3456 -16.3277 -16.2410 -16.0959 -15.8725 -15.8466 -15.7791 -15.3463 -15.0895 -13.6195 -13.2345 -13.0986 -12.9882 -12.7822 -12.7381 -12.4051 -12.3786 -12.2177 -12.1171 -11.9968 -11.6879 -11.5937 -11.3674 -10.5360 -10.4482 -10.3823 -10.3399 -10.0862 -10.0470 -9.8736 2.9211 3.4197 4.2495 4.6774 4.7374 5.0925 5.5876 5.8682 6.8338 7.1955 7.8264 7.9154 8.1158 8.5287 8.7709 8.9394 9.1676 9.5117 10.2203 10.4716 11.5013 12.8166 13.8726 14.8583 21.8967 22.2097 22.8013 22.9399 23.4209 23.5885 23.9949 24.3118 24.4656 25.0131 25.1474 25.3448 25.6065 25.9209 26.5902 26.7783 27.0297 27.3811 27.4589 28.0075 28.2976 28.4831 28.9007 29.5866 29.7159 30.0919 30.2910 30.6119 31.3110 31.4310 31.5685 31.8416 32.0689 32.2819 32.4594 32.6260 32.7420 33.0988 33.2754 33.3779 33.4725 33.9179 34.1732 34.5539 35.0763 35.2899 36.1476 36.6641 36.8507 37.1958 37.4646 38.7844 38.9419 40.2637 40.4264 41.8168 42.0972 44.9878 45.8680 46.3777 47.1607 47.4219 47.4532 47.8319 47.8746 47.9481 48.1683 48.1992 48.2145 48.2658 48.3716 48.4235 48.4984 48.5701 48.6522 48.6880 48.8287 48.8488 49.0007 49.1090 49.1807 49.3407 49.4532 49.8876 50.2476 51.7863 52.1889 52.4816 52.8255 53.0426 53.8237 53.9626 54.6758 55.4468 56.6440 60.4421 64.9722 66.5287 67.3184 67.6198 68.0554 68.5760 68.7844 69.0831 69.6364 69.8563 70.0616 72.6220 73.3861 73.8994 74.5001 74.6149 74.8150 75.3588 76.7030 80.3321 82.3591 87.8317 88.9604 89.0424 270.3238 686.6261 687.8962 691.7256 693.1295 693.9079 695.0983 696.4402 698.5687 890.2373 891.2878 899.0614 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704255 -0.395630 -0.398192 -0.389649 -0.816736 0.527511 0.530325 0.462385 0.451721 -0.902856 0.474901 -0.900002 0.476782 0.486498 0.478270 -0.909169 0.461219 -0.921198 0.454638 -0.898709 0.472570 0.474896 -0.869464 0.475232 0.470172 -0.914487 0.458678 0.456041 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2957 9.3956 9.3982 9.3896 8.8167 0.4725 0.4697 0.5376 0.5483 8.9029 0.5251 8.9000 0.5232 0.5135 0.5217 8.9092 0.5388 8.9212 0.5454 8.8987 0.5274 0.5251 8.8695 0.5248 0.5298 8.9145 0.5413 0.5440 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7043 -0.3956 -0.3982 -0.3896 -0.8167 0.5275 0.5303 0.4624 0.4517 -0.9029 0.4749 -0.9000 0.4768 0.4865 0.4783 -0.9092 0.4612 -0.9212 0.4546 -0.8987 0.4726 0.4749 -0.8695 0.4752 0.4702 -0.9145 0.4587 0.4560 3.6621 1.0036 1.0095 1.0121 1.8164 0.7418 0.7387 0.8077 0.7977 1.6727 0.7605 1.6755 0.7581 0.7867 0.7955 1.6331 0.7720 1.6205 0.8203 1.6924 0.8040 0.7600 1.6891 0.7585 0.7738 1.6338 0.7851 0.8198 3.6621 1.0036 1.0095 1.0121 1.8164 0.7418 0.7387 0.8077 0.7977 1.6727 0.7605 1.6755 0.7581 0.7867 0.7955 1.6331 0.7720 1.6205 0.8203 1.6924 0.8040 0.7600 1.6891 0.7585 0.7738 1.6338 0.7851 0.8198 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 0.9405 0.9297 0.9546 0.7636 0.4956 0.5030 0.2398 0.2303 0.6765 0.1266 0.7531 0.7575 0.6398 0.7573 0.6328 0.1427 0.1621 0.7734 0.1528 0.6689 0.1600 0.6245 0.7577 0.1743 0.7604 0.7470 0.7586 0.6607 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 11 12 11 14 13 19 14 22 15 16 15 18 17 18 17 27 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.010643277 -934.226053917592 -5.85677 6.51327 0.65650 14.05409 -11.84997 2.20411 -0.01937 -0.68494 -0.70430 2.40523 6.11362 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6373,-1.0878,-.1754;-.4048,-1.5077,-.9913;.1445,-.6193,1.046;1.5308,-2.126,.0476;1.3559,.0079,-.9047;2.1723,.4268,-.4163;.7521,.7681,-1.2667;-2.6915,2.2261,-.0703;-1.7263,-.0639,2.0833;-.0982,1.853,-1.8019;-.0586,2.5755,-1.1642;3.3563,.9844,.2448;3.0643,1.399,1.0647;-1.0374,1.5524,-1.7762;3.8685,.1849,.5239;-2.6164,2.6371,.8134;-3.477,3.0376,.9696;-2.6438,.2249,2.1317;-2.6293,1.1249,1.739;-2.6905,1.1728,-1.5485;-2.9777,.3252,-1.1274;-3.3286,1.365,-2.2426;4.582,-1.3104,.8999;5.1409,-1.5212,.1442;3.8259,-1.9004,.8047;-3.4266,-1.0259,-.1818;-2.7018,-1.6346,-.3578;-3.207,-.6391,.6959; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 907.2760912945 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.122e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6373,-1.0878,-.1754;-.4048,-1.5077,-.9913;.1445,-.6193,1.046;1.5308,-2.126,.0476;1.3559,.0079,-.9047;2.1723,.4268,-.4163;.7521,.7681,-1.2667;-2.6915,2.2261,-.0703;-1.7263,-.0639,2.0833;-.0982,1.853,-1.8019;-.0586,2.5755,-1.1642;3.3563,.9844,.2448;3.0643,1.399,1.0647;-1.0374,1.5524,-1.7762;3.8685,.1849,.5239;-2.6164,2.6371,.8134;-3.477,3.0376,.9696;-2.6438,.2249,2.1317;-2.6293,1.1249,1.739;-2.6905,1.1728,-1.5485;-2.9777,.3252,-1.1274;-3.3286,1.365,-2.2426;4.582,-1.3104,.8999;5.1409,-1.5212,.1442;3.8259,-1.9004,.8047;-3.4266,-1.0259,-.1818;-2.7018,-1.6346,-.3578;-3.207,-.6391,.6959; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1987 GEPOL Volume 1280.9488 GEPOL Surface-area 955.9823 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.30674047 907.27609129 -1841.58283177 -3103.03980549 1261.45697372 -0.07925314 -1862.83905729 928.53231682 2.00621887 56.000039085058 56.000039085058 112.000078170116 -59.253301119862 -5.079292118360 -64.332593238222 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 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 -681.7116 -681.7079 -681.7033 -531.1523 -530.6439 -530.6340 -530.6268 -530.4543 -530.1488 -530.1417 -530.0407 -192.3024 -35.7551 -34.4514 -34.4113 -31.4887 -30.7970 -30.6468 -30.4236 -30.2277 -30.1019 -30.0513 -29.6539 -17.7453 -17.4070 -16.3973 -16.3456 -16.3253 -16.2399 -16.0918 -15.8714 -15.8527 -15.7794 -15.3434 -15.0829 -13.6230 -13.2371 -13.0960 -12.9820 -12.7835 -12.7348 -12.4071 -12.3784 -12.2146 -12.1198 -11.9924 -11.6871 -11.5890 -11.3728 -10.5368 -10.4492 -10.3835 -10.3367 -10.0895 -10.0488 -9.8749 2.9193 3.4219 4.2505 4.6758 4.7346 5.0962 5.5842 5.8727 6.8354 7.1996 7.8277 7.9169 8.1127 8.5239 8.7713 8.9307 9.1735 9.5189 10.2177 10.4682 11.4999 12.8317 13.8550 14.8562 21.9005 22.2032 22.7974 22.9412 23.4217 23.5920 23.9966 24.3072 24.4669 25.0176 25.1480 25.3458 25.6023 25.9232 26.5904 26.7815 27.0372 27.3929 27.4598 28.0038 28.3017 28.4805 28.8853 29.5911 29.7163 30.0753 30.2898 30.5940 31.3105 31.4252 31.5647 31.8427 32.0787 32.2848 32.4619 32.6303 32.7527 33.1232 33.2764 33.3772 33.4680 33.9104 34.1693 34.5452 35.0660 35.2871 36.1468 36.6539 36.8599 37.1904 37.4689 38.7924 38.9469 40.2754 40.4266 41.7881 42.0817 44.9702 45.8602 46.4012 47.1518 47.4189 47.4530 47.8319 47.8719 47.9457 48.1682 48.1949 48.2127 48.2628 48.3671 48.4231 48.4928 48.5693 48.6427 48.6860 48.8293 48.8425 49.0008 49.1119 49.1813 49.3348 49.4497 49.8810 50.2456 51.7931 52.1957 52.4711 52.8229 53.0432 53.8104 53.9717 54.7094 55.4428 56.6405 60.4529 64.9765 66.5499 67.2781 67.6264 68.0558 68.5635 68.7695 69.1089 69.6431 69.8773 70.0651 72.6215 73.3720 73.8770 74.5094 74.6444 74.8230 75.4015 76.7127 80.3201 82.3697 87.8190 88.9414 89.0551 270.3170 686.6247 687.8981 691.7345 693.1048 693.9143 695.1039 696.4373 698.5705 890.2402 891.2793 899.0504 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704125 -0.395093 -0.398078 -0.391030 -0.816505 0.527554 0.530469 0.462368 0.451695 -0.902833 0.474979 -0.899951 0.476783 0.486540 0.478297 -0.908991 0.461370 -0.920895 0.454687 -0.899165 0.472599 0.474713 -0.869591 0.475218 0.470139 -0.914390 0.458757 0.456231 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2959 9.3951 9.3981 9.3910 8.8165 0.4724 0.4695 0.5376 0.5483 8.9028 0.5250 8.9000 0.5232 0.5135 0.5217 8.9090 0.5386 8.9209 0.5453 8.8992 0.5274 0.5253 8.8696 0.5248 0.5299 8.9144 0.5412 0.5438 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7041 -0.3951 -0.3981 -0.3910 -0.8165 0.5276 0.5305 0.4624 0.4517 -0.9028 0.4750 -0.9000 0.4768 0.4865 0.4783 -0.9090 0.4614 -0.9209 0.4547 -0.8992 0.4726 0.4747 -0.8696 0.4752 0.4701 -0.9144 0.4588 0.4562 3.6624 1.0042 1.0097 1.0101 1.8168 0.7417 0.7384 0.8077 0.7973 1.6727 0.7603 1.6756 0.7581 0.7867 0.7955 1.6335 0.7719 1.6207 0.8203 1.6916 0.8039 0.7602 1.6889 0.7585 0.7739 1.6340 0.7850 0.8196 3.6624 1.0042 1.0097 1.0101 1.8168 0.7417 0.7384 0.8077 0.7973 1.6727 0.7603 1.6756 0.7581 0.7867 0.7955 1.6335 0.7719 1.6207 0.8203 1.6916 0.8039 0.7602 1.6889 0.7585 0.7739 1.6340 0.7850 0.8196 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 0.9414 0.9309 0.9523 0.7641 0.4957 0.5028 0.2397 0.2303 0.6770 0.1259 0.7539 0.7574 0.6398 0.7573 0.6329 0.1427 0.1621 0.7733 0.1529 0.6688 0.1597 0.6242 0.7578 0.1746 0.7604 0.7468 0.7585 0.6608 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 11 12 11 14 13 19 14 22 15 16 15 18 17 18 17 27 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.010636921 -934.226085080292 -5.90446 6.55266 0.64820 14.06380 -11.85538 2.20842 -0.01575 -0.68350 -0.69924 2.40546 6.11419 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6438,-1.0886,-.1753;-.3981,-1.513,-.9882;.1526,-.621,1.0465;1.5417,-2.1259,.0452;1.3588,.0072,-.9073;2.1745,.4279,-.4189;.7518,.7663,-1.2677;-2.6945,2.2264,-.0669;-1.7296,-.0601,2.0878;-.1011,1.8483,-1.8023;-.0623,2.5729,-1.1673;3.357,.9842,.2454;3.0643,1.3968,1.0659;-1.0407,1.5497,-1.7771;3.8687,.1842,.5241;-2.617,2.6402,.8149;-3.4793,3.0378,.9731;-2.6475,.2262,2.1328;-2.6341,1.1264,1.7404;-2.6953,1.175,-1.5499;-2.9825,.3275,-1.1281;-3.335,1.3681,-2.2419;4.5819,-1.312,.9014;5.1411,-1.5237,.1461;3.8256,-1.9019,.8064;-3.4244,-1.0226,-.1857;-2.6994,-1.63,-.3623;-3.2054,-.6369,.6926; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 906.9482349080 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.124e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6438,-1.0886,-.1753;-.3981,-1.513,-.9882;.1526,-.621,1.0465;1.5417,-2.1259,.0452;1.3588,.0072,-.9073;2.1745,.4279,-.4189;.7518,.7663,-1.2677;-2.6945,2.2264,-.0669;-1.7296,-.0601,2.0878;-.1011,1.8483,-1.8023;-.0623,2.5729,-1.1673;3.357,.9842,.2454;3.0643,1.3968,1.0659;-1.0407,1.5497,-1.7771;3.8687,.1842,.5241;-2.617,2.6402,.8149;-3.4793,3.0378,.9731;-2.6475,.2262,2.1328;-2.6341,1.1264,1.7404;-2.6953,1.175,-1.5499;-2.9825,.3275,-1.1281;-3.335,1.3681,-2.2419;4.5819,-1.312,.9014;5.1411,-1.5237,.1461;3.8256,-1.9019,.8064;-3.4244,-1.0226,-.1857;-2.6994,-1.63,-.3623;-3.2054,-.6369,.6926; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1987 GEPOL Volume 1281.1551 GEPOL Surface-area 956.4730 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.4s -934.30666262 906.94823491 -1841.25489753 -3102.37911654 1261.12421901 -0.07924114 -1862.83858312 928.53192050 2.00621922 56.000044651555 56.000044651555 112.000089303109 -59.253324207312 -5.079243401669 -64.332567608980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 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 -681.7132 -681.7057 -681.6930 -531.1477 -530.6411 -530.6405 -530.6310 -530.4392 -530.1581 -530.1427 -530.0449 -192.3016 -35.7494 -34.4456 -34.4076 -31.4880 -30.7977 -30.6457 -30.4278 -30.2298 -30.1050 -30.0528 -29.6588 -17.7405 -17.4071 -16.3976 -16.3441 -16.3210 -16.2383 -16.0871 -15.8727 -15.8548 -15.7801 -15.3417 -15.0777 -13.6276 -13.2366 -13.0947 -12.9778 -12.7836 -12.7315 -12.4090 -12.3795 -12.2134 -12.1222 -11.9893 -11.6885 -11.5869 -11.3749 -10.5371 -10.4499 -10.3845 -10.3303 -10.0935 -10.0499 -9.8806 2.9180 3.4246 4.2507 4.6747 4.7300 5.0974 5.5793 5.8776 6.8367 7.1981 7.8270 7.9207 8.1077 8.5201 8.7705 8.9225 9.1694 9.5289 10.2132 10.4688 11.5006 12.8430 13.8375 14.8521 21.8965 22.2000 22.7990 22.9422 23.4179 23.5940 23.9961 24.3037 24.4684 25.0218 25.1483 25.3510 25.6038 25.9226 26.5923 26.7852 27.0411 27.3909 27.4628 27.9998 28.3065 28.4854 28.8839 29.5948 29.7181 30.0663 30.2895 30.5876 31.3099 31.4110 31.5570 31.8379 32.0875 32.2876 32.4585 32.6346 32.7558 33.1322 33.2794 33.3717 33.4643 33.9104 34.1725 34.5472 35.0496 35.2812 36.1429 36.6486 36.8586 37.1852 37.4660 38.8156 38.9477 40.2999 40.4293 41.7640 42.0678 44.9651 45.8485 46.4047 47.1478 47.4182 47.4540 47.8317 47.8701 47.9438 48.1671 48.1902 48.2120 48.2601 48.3682 48.4275 48.4924 48.5730 48.6441 48.6855 48.8243 48.8404 48.9936 49.1160 49.1827 49.3272 49.4491 49.8718 50.2348 51.7970 52.1977 52.4668 52.8280 53.0462 53.7911 53.9708 54.7131 55.4326 56.6362 60.4614 64.9844 66.5683 67.2478 67.6247 68.0635 68.5532 68.7545 69.1146 69.6318 69.9005 70.0697 72.6242 73.3785 73.8607 74.4999 74.6653 74.8028 75.4206 76.7126 80.3066 82.3797 87.8160 88.9190 89.0610 270.3121 686.6223 687.9016 691.7328 693.1089 693.9128 695.0929 696.4353 698.5747 890.2417 891.2645 899.0425 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704189 -0.394686 -0.397949 -0.392274 -0.816311 0.527552 0.530576 0.462282 0.451779 -0.902793 0.475010 -0.899833 0.476808 0.486501 0.478287 -0.908915 0.461389 -0.920609 0.454677 -0.899398 0.472594 0.474533 -0.869724 0.475183 0.470042 -0.914093 0.458839 0.456344 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2958 9.3947 9.3979 9.3923 8.8163 0.4724 0.4694 0.5377 0.5482 8.9028 0.5250 8.8998 0.5232 0.5135 0.5217 8.9089 0.5386 8.9206 0.5453 8.8994 0.5274 0.5255 8.8697 0.5248 0.5300 8.9141 0.5412 0.5437 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7042 -0.3947 -0.3979 -0.3923 -0.8163 0.5276 0.5306 0.4623 0.4518 -0.9028 0.4750 -0.8998 0.4768 0.4865 0.4783 -0.9089 0.4614 -0.9206 0.4547 -0.8994 0.4726 0.4745 -0.8697 0.4752 0.4700 -0.9141 0.4588 0.4563 3.6624 1.0047 1.0098 1.0085 1.8172 0.7416 0.7382 0.8078 0.7969 1.6727 0.7603 1.6758 0.7580 0.7868 0.7955 1.6336 0.7719 1.6208 0.8203 1.6911 0.8038 0.7603 1.6887 0.7586 0.7742 1.6346 0.7849 0.8194 3.6624 1.0047 1.0098 1.0085 1.8172 0.7416 0.7382 0.8078 0.7969 1.6727 0.7603 1.6758 0.7580 0.7868 0.7955 1.6336 0.7719 1.6208 0.8203 1.6911 0.8038 0.7603 1.6887 0.7586 0.7742 1.6346 0.7849 0.8194 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 0.9421 0.9319 0.9501 0.7646 0.4957 0.5026 0.2397 0.2303 0.6773 0.1257 0.7545 0.7574 0.6398 0.7573 0.6330 0.1429 0.1620 0.7733 0.1527 0.6690 0.1595 0.6237 0.7580 0.1752 0.7605 0.7466 0.7585 0.6609 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 9 10 9 13 11 12 11 14 13 19 14 22 15 16 15 18 17 18 17 27 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.010629709 -934.226089061702 -5.98086 6.60274 0.62188 14.08043 -11.86690 2.21353 -0.01314 -0.67863 -0.69177 2.40104 6.10296 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6438,-1.0886,-.1753;-.3981,-1.513,-.9882;.1526,-.621,1.0465;1.5417,-2.1259,.0452;1.3588,.0072,-.9073;2.1745,.4279,-.4189;.7518,.7663,-1.2677;-2.6945,2.2264,-.0669;-1.7296,-.0601,2.0878;-.1011,1.8483,-1.8023;-.0623,2.5729,-1.1673;3.357,.9842,.2454;3.0643,1.3968,1.0659;-1.0407,1.5497,-1.7771;3.8687,.1842,.5241;-2.617,2.6402,.8149;-3.4793,3.0378,.9731;-2.6475,.2262,2.1328;-2.6341,1.1264,1.7404;-2.6953,1.175,-1.5499;-2.9825,.3275,-1.1281;-3.335,1.3681,-2.2419;4.5819,-1.312,.9014;5.1411,-1.5237,.1461;3.8256,-1.9019,.8064;-3.4244,-1.0226,-.1857;-2.6994,-1.63,-.3623;-3.2054,-.6369,.6926; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 906.9482349080 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.124e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6438,-1.0886,-.1753;-.3981,-1.513,-.9882;.1526,-.621,1.0465;1.5417,-2.1259,.0452;1.3588,.0072,-.9073;2.1745,.4279,-.4189;.7518,.7663,-1.2677;-2.6945,2.2264,-.0669;-1.7296,-.0601,2.0878;-.1011,1.8483,-1.8023;-.0623,2.5729,-1.1673;3.357,.9842,.2454;3.0643,1.3968,1.0659;-1.0407,1.5497,-1.7771;3.8687,.1842,.5241;-2.617,2.6402,.8149;-3.4793,3.0378,.9731;-2.6475,.2262,2.1328;-2.6341,1.1264,1.7404;-2.6953,1.175,-1.5499;-2.9825,.3275,-1.1281;-3.335,1.3681,-2.2419;4.5819,-1.312,.9014;5.1411,-1.5237,.1461;3.8256,-1.9019,.8064;-3.4244,-1.0226,-.1857;-2.6994,-1.63,-.3623;-3.2054,-.6369,.6926; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1987 GEPOL Volume 1281.1551 GEPOL Surface-area 956.4730 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.30670393 906.94823491 -1841.25493884 -3102.37920568 1261.12426684 -0.07922472 -1862.83924759 928.53254366 2.00621859 56.000044675031 56.000044675031 112.000089350063 -59.253300681968 -5.079242690560 -64.332543372528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 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 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 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 -681.7146 -681.7046 -681.7029 -531.1560 -530.6421 -530.6288 -530.6257 -530.4495 -530.1506 -530.1463 -530.0419 -192.3011 -35.7504 -34.4461 -34.4092 -31.4895 -30.7965 -30.6461 -30.4260 -30.2290 -30.1056 -30.0522 -29.6582 -17.7418 -17.4088 -16.3958 -16.3432 -16.3220 -16.2383 -16.0876 -15.8720 -15.8545 -15.7799 -15.3425 -15.0782 -13.6271 -13.2367 -13.0955 -12.9783 -12.7836 -12.7320 -12.4078 -12.3795 -12.2148 -12.1226 -11.9896 -11.6885 -11.5878 -11.3763 -10.5364 -10.4487 -10.3833 -10.3332 -10.0909 -10.0515 -9.8798 2.9182 3.4246 4.2514 4.6747 4.7299 5.0979 5.5793 5.8774 6.8370 7.1980 7.8269 7.9207 8.1076 8.5201 8.7708 8.9228 9.1696 9.5290 10.2130 10.4684 11.5000 12.8427 13.8373 14.8517 21.8966 22.2000 22.7992 22.9428 23.4178 23.5936 23.9960 24.3039 24.4688 25.0226 25.1494 25.3505 25.6035 25.9242 26.5923 26.7855 27.0414 27.3909 27.4631 28.0007 28.3068 28.4854 28.8840 29.5944 29.7180 30.0660 30.2892 30.5873 31.3102 31.4115 31.5572 31.8377 32.0875 32.2877 32.4584 32.6357 32.7558 33.1315 33.2792 33.3711 33.4646 33.9102 34.1719 34.5466 35.0490 35.2810 36.1429 36.6486 36.8587 37.1851 37.4658 38.8156 38.9477 40.3004 40.4286 41.7631 42.0671 44.9648 45.8481 46.4038 47.1480 47.4190 47.4543 47.8320 47.8704 47.9451 48.1671 48.1908 48.2118 48.2613 48.3678 48.4268 48.4926 48.5729 48.6434 48.6851 48.8249 48.8409 48.9936 49.1164 49.1821 49.3294 49.4492 49.8728 50.2347 51.7963 52.1976 52.4657 52.8281 53.0465 53.7920 53.9704 54.7121 55.4325 56.6359 60.4605 64.9845 66.5684 67.2471 67.6261 68.0644 68.5533 68.7547 69.1156 69.6322 69.8995 70.0697 72.6242 73.3782 73.8607 74.5007 74.6654 74.8040 75.4214 76.7117 80.3054 82.3786 87.8156 88.9185 89.0607 270.3126 686.6216 687.9019 691.7349 693.1102 693.9117 695.0974 696.4362 698.5712 890.2404 891.2599 899.0400 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704239 -0.394526 -0.397859 -0.392706 -0.816310 0.527605 0.530623 0.462237 0.451700 -0.902736 0.475003 -0.899785 0.476798 0.486446 0.478247 -0.908875 0.461383 -0.920423 0.454654 -0.899495 0.472690 0.474500 -0.869785 0.475158 0.470071 -0.914003 0.458852 0.456298 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2958 9.3945 9.3979 9.3927 8.8163 0.4724 0.4694 0.5378 0.5483 8.9027 0.5250 8.8998 0.5232 0.5136 0.5218 8.9089 0.5386 8.9204 0.5453 8.8995 0.5273 0.5255 8.8698 0.5248 0.5299 8.9140 0.5411 0.5437 5.0000 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